vasp.6.4.2 20Jul23 (build Jun 11 2024 05:00:41) complex executed on LinuxNV date 2024.11.23 03:55:49 running 1 mpi-ranks, with 1 threads/rank, on 1 nodes distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups OpenACC runtime initialized ... 1 GPUs detected -------------------------------------------------------------------------------------------------------- INCAR: LWAVE = F LCHARG = F LELF = F LEPSILON = T LCALCEPS = F PREC = Accurate EDIFF = 1E-9 ISIF = 3 IBRION = -1 ISMEAR = 0 VOSKOWN = 1 ISYM = 0 LREAL = F POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 VRHFIN =Si: s2p2 LEXCH = PE EATOM = 103.0669 eV, 7.5752 Ry TITEL = PAW_PBE Si 05Jan2001 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 28.085; ZVAL = 4.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A) ENMAX = 245.345; ENMIN = 184.009 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 322.069 DEXC = 0.000 RMAX = 1.950 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.993 radius for radial grids RDEPT = 1.837 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -1785.8828 2.0000 2 0 0.50 -139.4969 2.0000 2 1 1.50 -95.5546 6.0000 3 0 0.50 -10.8127 2.0000 3 1 0.50 -4.0811 2.0000 3 2 1.50 -4.0817 0.0000 Description l E TYP RCUT TYP RCUT 0 -10.8127223 23 1.900 0 -7.6451159 23 1.900 1 -4.0811372 23 1.900 1 2.4879257 23 1.900 2 -4.0817478 7 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE C 08Apr2002 VRHFIN =C: s2p2 LEXCH = PE EATOM = 147.1560 eV, 10.8157 Ry TITEL = PAW_PBE C 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 12.011; ZVAL = 4.000 mass and valenz RCORE = 1.500 outmost cutoff radius RWIGS = 1.630; RWIGS = 0.863 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 644.873 DEXC = 0.000 RMAX = 1.529 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.501 radius for radial grids RDEPT = 1.300 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -273.3789 2.0000 2 0 0.50 -13.7508 2.0000 2 1 0.50 -5.2854 2.0000 3 2 1.50 -5.4423 0.0000 Description l E TYP RCUT TYP RCUT 0 -13.7508458 23 1.200 0 -8.2022199 23 1.200 1 -5.2854383 23 1.500 1 34.0145650 23 1.500 2 -5.4423304 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE C 08Apr2002 : energy of atom 2 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) POSCAR: some random comment to make VASP happy positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 VTST: version 4.1, (05/19/21) CHAIN: initializing optimizer OPT: Using VASP Dynamics algorithm CHAIN: Read ICHAIN 0 POSCAR: some random comment to make VASP happy positions in direct lattice No initial velocities read in -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.126 0.083 0.250- 83 1.89 71 1.89 67 1.89 65 1.90 19 3.08 4 3.09 21 3.09 5 3.09 17 3.09 49 3.09 29 3.09 13 3.09 8 3.09 7 3.09 20 3.10 3 3.11 2 0.124 0.417 0.750- 76 1.89 72 1.89 92 1.89 66 1.90 12 3.08 27 3.09 14 3.09 6 3.09 22 3.09 30 3.09 18 3.09 50 3.09 7 3.09 8 3.09 11 3.10 28 3.11 3 0.998 0.000 1.000- 122 1.89 70 1.89 74 1.89 67 1.90 49 3.08 58 3.09 55 3.09 63 3.09 7 3.09 15 3.09 51 3.09 19 3.09 6 3.09 13 3.09 10 3.10 1 3.11 4 0.002 0.000 0.500- 65 1.89 77 1.89 113 1.89 68 1.90 10 3.08 1 3.09 8 3.09 56 3.09 16 3.09 64 3.09 20 3.09 52 3.09 13 3.09 6 3.09 49 3.10 58 3.11 5 0.001 0.333 0.250- 71 1.89 75 1.89 119 1.89 69 1.90 7 3.08 56 3.09 49 3.09 1 3.09 57 3.09 9 3.09 53 3.09 21 3.09 12 3.09 11 3.09 8 3.10 55 3.11 6 0.999 0.167 0.750- 120 1.89 68 1.89 72 1.89 70 1.90 56 3.08 7 3.09 10 3.09 2 3.09 50 3.09 58 3.09 22 3.09 54 3.09 3 3.09 4 3.09 55 3.10 8 3.11 7 0.123 0.250 1.000- 70 1.89 66 1.89 86 1.89 71 1.90 5 3.08 6 3.09 19 3.09 27 3.09 3 3.09 11 3.09 23 3.09 55 3.09 2 3.09 1 3.09 22 3.10 21 3.11 8 0.127 0.250 0.500- 85 1.89 65 1.89 69 1.89 72 1.90 22 3.08 21 3.09 4 3.09 20 3.09 12 3.09 28 3.09 24 3.09 56 3.09 1 3.09 2 3.09 5 3.10 6 3.11 9 0.126 0.583 0.250- 91 1.89 79 1.89 75 1.89 73 1.90 27 3.08 12 3.09 21 3.09 29 3.09 13 3.09 5 3.09 25 3.09 57 3.09 16 3.09 15 3.09 28 3.10 11 3.11 10 0.124 0.917 0.750- 68 1.89 80 1.89 84 1.89 74 1.90 4 3.08 19 3.09 14 3.09 6 3.09 22 3.09 30 3.09 26 3.09 58 3.09 15 3.09 16 3.09 3 3.10 20 3.11 11 0.998 0.500 1.000- 114 1.89 78 1.89 66 1.89 75 1.90 57 3.08 50 3.09 55 3.09 63 3.09 7 3.09 15 3.09 59 3.09 27 3.09 14 3.09 5 3.09 2 3.10 9 3.11 12 0.002 0.500 0.500- 73 1.89 69 1.89 121 1.89 76 1.90 2 3.08 9 3.09 8 3.09 16 3.09 56 3.09 64 3.09 28 3.09 60 3.09 5 3.09 14 3.09 57 3.10 50 3.11 13 0.001 0.833 0.250- 79 1.89 67 1.89 127 1.89 77 1.90 15 3.08 64 3.09 57 3.09 9 3.09 61 3.09 49 3.09 1 3.09 29 3.09 4 3.09 3 3.09 16 3.10 63 3.11 14 0.999 0.667 0.750- 128 1.89 76 1.89 80 1.89 78 1.90 64 3.08 15 3.09 2 3.09 10 3.09 58 3.09 50 3.09 30 3.09 62 3.09 11 3.09 12 3.09 63 3.10 16 3.11 15 0.123 0.750 1.000- 78 1.89 74 1.89 94 1.89 79 1.90 13 3.08 14 3.09 19 3.09 27 3.09 3 3.09 11 3.09 31 3.09 63 3.09 10 3.09 9 3.09 30 3.10 29 3.11 16 0.127 0.750 0.500- 93 1.89 73 1.89 77 1.89 80 1.90 30 3.08 29 3.09 12 3.09 28 3.09 4 3.09 20 3.09 32 3.09 64 3.09 9 3.09 10 3.09 13 3.10 14 3.11 17 0.376 0.083 0.250- 99 1.89 87 1.89 83 1.89 81 1.90 35 3.08 20 3.09 21 3.09 37 3.09 1 3.09 33 3.09 29 3.09 45 3.09 24 3.09 23 3.09 36 3.10 19 3.11 18 0.374 0.417 0.750- 92 1.89 88 1.89 108 1.89 82 1.90 28 3.08 43 3.09 30 3.09 38 3.09 22 3.09 46 3.09 34 3.09 2 3.09 23 3.09 24 3.09 27 3.10 44 3.11 19 0.248 0.000 1.000- 74 1.89 86 1.89 90 1.89 83 1.90 1 3.08 10 3.09 7 3.09 15 3.09 23 3.09 31 3.09 35 3.09 3 3.09 22 3.09 29 3.09 26 3.10 17 3.11 20 0.252 0.000 0.500- 81 1.89 93 1.89 65 1.89 84 1.90 26 3.08 17 3.09 24 3.09 8 3.09 16 3.09 32 3.09 4 3.09 36 3.09 29 3.09 22 3.09 1 3.10 10 3.11 21 0.251 0.333 0.250- 87 1.89 91 1.89 71 1.89 85 1.90 23 3.08 8 3.09 17 3.09 1 3.09 9 3.09 25 3.09 37 3.09 5 3.09 28 3.09 27 3.09 24 3.10 7 3.11 22 0.249 0.167 0.750- 72 1.89 84 1.89 88 1.89 86 1.90 8 3.08 23 3.09 10 3.09 18 3.09 2 3.09 26 3.09 6 3.09 38 3.09 19 3.09 20 3.09 7 3.10 24 3.11 23 0.373 0.250 1.000- 86 1.89 82 1.89 102 1.89 87 1.90 21 3.08 22 3.09 19 3.09 27 3.09 35 3.09 43 3.09 39 3.09 7 3.09 18 3.09 17 3.09 38 3.10 37 3.11 24 0.377 0.250 0.500- 101 1.89 81 1.89 85 1.89 88 1.90 38 3.08 37 3.09 20 3.09 36 3.09 28 3.09 44 3.09 40 3.09 8 3.09 17 3.09 18 3.09 21 3.10 22 3.11 25 0.376 0.583 0.250- 107 1.89 95 1.89 91 1.89 89 1.90 43 3.08 28 3.09 29 3.09 37 3.09 21 3.09 45 3.09 9 3.09 41 3.09 32 3.09 31 3.09 44 3.10 27 3.11 26 0.374 0.917 0.750- 84 1.89 96 1.89 100 1.89 90 1.90 20 3.08 35 3.09 30 3.09 22 3.09 38 3.09 46 3.09 42 3.09 10 3.09 31 3.09 32 3.09 19 3.10 36 3.11 27 0.248 0.500 1.000- 66 1.89 94 1.89 82 1.89 91 1.90 9 3.08 2 3.09 7 3.09 15 3.09 23 3.09 31 3.09 43 3.09 11 3.09 30 3.09 21 3.09 18 3.10 25 3.11 28 0.252 0.500 0.500- 89 1.89 85 1.89 73 1.89 92 1.90 18 3.08 25 3.09 8 3.09 24 3.09 16 3.09 32 3.09 12 3.09 44 3.09 21 3.09 30 3.09 9 3.10 2 3.11 29 0.251 0.833 0.250- 95 1.89 83 1.89 79 1.89 93 1.90 31 3.08 16 3.09 25 3.09 9 3.09 45 3.09 17 3.09 1 3.09 13 3.09 20 3.09 19 3.09 32 3.10 15 3.11 30 0.249 0.667 0.750- 80 1.89 92 1.89 96 1.89 94 1.90 16 3.08 31 3.09 2 3.09 18 3.09 26 3.09 10 3.09 14 3.09 46 3.09 27 3.09 28 3.09 15 3.10 32 3.11 31 0.373 0.750 1.000- 94 1.89 90 1.89 110 1.89 95 1.90 29 3.08 30 3.09 19 3.09 27 3.09 35 3.09 43 3.09 15 3.09 47 3.09 26 3.09 25 3.09 46 3.10 45 3.11 32 0.377 0.750 0.500- 109 1.89 89 1.89 93 1.89 96 1.90 46 3.08 45 3.09 28 3.09 44 3.09 36 3.09 20 3.09 16 3.09 48 3.09 25 3.09 26 3.09 29 3.10 30 3.11 33 0.626 0.083 0.250- 115 1.89 103 1.89 99 1.89 97 1.90 51 3.08 36 3.09 37 3.09 53 3.09 17 3.09 49 3.09 45 3.09 61 3.09 40 3.09 39 3.09 52 3.10 35 3.11 34 0.624 0.417 0.750- 108 1.89 104 1.89 124 1.89 98 1.90 44 3.08 59 3.09 46 3.09 54 3.09 38 3.09 62 3.09 50 3.09 18 3.09 39 3.09 40 3.09 43 3.10 60 3.11 35 0.498 0.000 1.000- 90 1.89 102 1.89 106 1.89 99 1.90 17 3.08 26 3.09 23 3.09 31 3.09 39 3.09 47 3.09 19 3.09 51 3.09 38 3.09 45 3.09 42 3.10 33 3.11 36 0.502 0.000 0.500- 97 1.89 109 1.89 81 1.89 100 1.90 42 3.08 33 3.09 40 3.09 24 3.09 32 3.09 48 3.09 20 3.09 52 3.09 45 3.09 38 3.09 17 3.10 26 3.11 37 0.501 0.333 0.250- 103 1.89 107 1.89 87 1.89 101 1.90 39 3.08 24 3.09 33 3.09 17 3.09 25 3.09 41 3.09 21 3.09 53 3.09 44 3.09 43 3.09 40 3.10 23 3.11 38 0.499 0.167 0.750- 88 1.89 100 1.89 104 1.89 102 1.90 24 3.08 39 3.09 26 3.09 34 3.09 18 3.09 42 3.09 22 3.09 54 3.09 35 3.09 36 3.09 23 3.10 40 3.11 39 0.623 0.250 1.000- 102 1.89 98 1.89 118 1.89 103 1.90 37 3.08 38 3.09 35 3.09 43 3.09 51 3.09 59 3.09 55 3.09 23 3.09 34 3.09 33 3.09 54 3.10 53 3.11 40 0.627 0.250 0.500- 117 1.89 97 1.89 101 1.89 104 1.90 54 3.08 53 3.09 36 3.09 52 3.09 44 3.09 60 3.09 56 3.09 24 3.09 33 3.09 34 3.09 37 3.10 38 3.11 41 0.626 0.583 0.250- 123 1.89 111 1.89 107 1.89 105 1.90 59 3.08 44 3.09 45 3.09 53 3.09 37 3.09 61 3.09 25 3.09 57 3.09 48 3.09 47 3.09 60 3.10 43 3.11 42 0.624 0.917 0.750- 100 1.89 112 1.89 116 1.89 106 1.90 36 3.08 51 3.09 46 3.09 38 3.09 54 3.09 62 3.09 58 3.09 26 3.09 47 3.09 48 3.09 35 3.10 52 3.11 43 0.498 0.500 1.000- 82 1.89 110 1.89 98 1.89 107 1.90 25 3.08 18 3.09 23 3.09 31 3.09 39 3.09 47 3.09 27 3.09 59 3.09 46 3.09 37 3.09 34 3.10 41 3.11 44 0.502 0.500 0.500- 105 1.89 101 1.89 89 1.89 108 1.90 34 3.08 41 3.09 24 3.09 40 3.09 32 3.09 48 3.09 28 3.09 60 3.09 37 3.09 46 3.09 25 3.10 18 3.11 45 0.501 0.833 0.250- 111 1.89 99 1.89 95 1.89 109 1.90 47 3.08 32 3.09 41 3.09 25 3.09 29 3.09 61 3.09 33 3.09 17 3.09 36 3.09 35 3.09 48 3.10 31 3.11 46 0.499 0.667 0.750- 96 1.89 108 1.89 112 1.89 110 1.90 32 3.08 47 3.09 18 3.09 34 3.09 42 3.09 26 3.09 30 3.09 62 3.09 43 3.09 44 3.09 31 3.10 48 3.11 47 0.623 0.750 1.000- 110 1.89 106 1.89 126 1.89 111 1.90 45 3.08 46 3.09 35 3.09 43 3.09 51 3.09 59 3.09 31 3.09 63 3.09 42 3.09 41 3.09 62 3.10 61 3.11 48 0.627 0.750 0.500- 125 1.89 105 1.89 109 1.89 112 1.90 62 3.08 61 3.09 44 3.09 60 3.09 52 3.09 36 3.09 32 3.09 64 3.09 41 3.09 42 3.09 45 3.10 46 3.11 49 0.876 0.083 0.250- 67 1.89 119 1.89 115 1.89 113 1.90 3 3.08 52 3.09 5 3.09 53 3.09 13 3.09 1 3.09 33 3.09 61 3.09 56 3.09 55 3.09 4 3.10 51 3.11 50 0.874 0.417 0.750- 124 1.89 120 1.89 76 1.89 114 1.90 60 3.08 11 3.09 54 3.09 62 3.09 14 3.09 6 3.09 34 3.09 2 3.09 55 3.09 56 3.09 59 3.10 12 3.11 51 0.748 0.000 1.000- 106 1.89 118 1.89 122 1.89 115 1.90 33 3.08 42 3.09 39 3.09 47 3.09 55 3.09 63 3.09 3 3.09 35 3.09 54 3.09 61 3.09 58 3.10 49 3.11 52 0.752 0.000 0.500- 113 1.89 125 1.89 97 1.89 116 1.90 58 3.08 49 3.09 56 3.09 40 3.09 48 3.09 64 3.09 36 3.09 4 3.09 61 3.09 54 3.09 33 3.10 42 3.11 53 0.751 0.333 0.250- 119 1.89 123 1.89 103 1.89 117 1.90 55 3.08 40 3.09 49 3.09 33 3.09 41 3.09 57 3.09 5 3.09 37 3.09 60 3.09 59 3.09 56 3.10 39 3.11 54 0.749 0.167 0.750- 104 1.89 116 1.89 120 1.89 118 1.90 40 3.08 55 3.09 42 3.09 50 3.09 34 3.09 58 3.09 38 3.09 6 3.09 51 3.09 52 3.09 39 3.10 56 3.11 55 0.873 0.250 1.000- 118 1.89 114 1.89 70 1.89 119 1.90 53 3.08 54 3.09 3 3.09 11 3.09 51 3.09 59 3.09 7 3.09 39 3.09 50 3.09 49 3.09 6 3.10 5 3.11 56 0.877 0.250 0.500- 69 1.89 113 1.89 117 1.89 120 1.90 6 3.08 5 3.09 52 3.09 4 3.09 60 3.09 12 3.09 8 3.09 40 3.09 49 3.09 50 3.09 53 3.10 54 3.11 57 0.876 0.583 0.250- 75 1.89 127 1.89 123 1.89 121 1.90 11 3.08 60 3.09 13 3.09 5 3.09 53 3.09 61 3.09 41 3.09 9 3.09 64 3.09 63 3.09 12 3.10 59 3.11 58 0.874 0.917 0.750- 116 1.89 128 1.89 68 1.89 122 1.90 52 3.08 3 3.09 54 3.09 62 3.09 14 3.09 6 3.09 42 3.09 10 3.09 63 3.09 64 3.09 51 3.10 4 3.11 59 0.748 0.500 1.000- 98 1.89 126 1.89 114 1.89 123 1.90 41 3.08 34 3.09 39 3.09 47 3.09 55 3.09 63 3.09 11 3.09 43 3.09 62 3.09 53 3.09 50 3.10 57 3.11 60 0.752 0.500 0.500- 121 1.89 117 1.89 105 1.89 124 1.90 50 3.08 57 3.09 40 3.09 56 3.09 48 3.09 64 3.09 44 3.09 12 3.09 53 3.09 62 3.09 41 3.10 34 3.11 61 0.751 0.833 0.250- 127 1.89 115 1.89 111 1.89 125 1.90 63 3.08 48 3.09 57 3.09 41 3.09 13 3.09 45 3.09 33 3.09 49 3.09 52 3.09 51 3.09 64 3.10 47 3.11 62 0.749 0.667 0.750- 112 1.89 124 1.89 128 1.89 126 1.90 48 3.08 63 3.09 34 3.09 50 3.09 58 3.09 42 3.09 46 3.09 14 3.09 59 3.09 60 3.09 47 3.10 64 3.11 63 0.873 0.750 1.000- 126 1.89 122 1.89 78 1.89 127 1.90 61 3.08 62 3.09 3 3.09 11 3.09 51 3.09 59 3.09 15 3.09 47 3.09 58 3.09 57 3.09 14 3.10 13 3.11 64 0.877 0.750 0.500- 77 1.89 121 1.89 125 1.89 128 1.90 14 3.08 13 3.09 60 3.09 12 3.09 52 3.09 4 3.09 16 3.09 48 3.09 57 3.09 58 3.09 61 3.10 62 3.11 65 0.127 0.083 0.438- 4 1.89 8 1.89 20 1.89 1 1.90 66 0.123 0.417 0.938- 27 1.89 7 1.89 11 1.89 2 1.90 67 0.000 0.000 0.187- 49 1.89 13 1.89 1 1.89 3 1.90 68 1.000 0.000 0.687- 10 1.89 6 1.89 58 1.89 4 1.90 69 0.002 0.333 0.438- 56 1.89 12 1.89 8 1.89 5 1.90 70 0.998 0.167 0.938- 7 1.89 3 1.89 55 1.89 6 1.90 71 0.125 0.250 0.187- 5 1.89 1 1.89 21 1.89 7 1.90 72 0.125 0.250 0.687- 22 1.89 2 1.89 6 1.89 8 1.90 73 0.127 0.583 0.438- 12 1.89 16 1.89 28 1.89 9 1.90 74 0.123 0.917 0.938- 19 1.89 15 1.89 3 1.89 10 1.90 75 0.000 0.500 0.187- 57 1.89 5 1.89 9 1.89 11 1.90 76 1.000 0.500 0.687- 2 1.89 14 1.89 50 1.89 12 1.90 77 0.002 0.833 0.438- 64 1.89 4 1.89 16 1.89 13 1.90 78 0.998 0.667 0.938- 15 1.89 11 1.89 63 1.89 14 1.90 79 0.125 0.750 0.187- 13 1.89 9 1.89 29 1.89 15 1.90 80 0.125 0.750 0.687- 30 1.89 10 1.89 14 1.89 16 1.90 81 0.377 0.083 0.438- 20 1.89 24 1.89 36 1.89 17 1.90 82 0.373 0.417 0.938- 43 1.89 23 1.89 27 1.89 18 1.90 83 0.250 0.000 0.187- 1 1.89 29 1.89 17 1.89 19 1.90 84 0.250 0.000 0.687- 26 1.89 22 1.89 10 1.89 20 1.90 85 0.252 0.333 0.438- 8 1.89 28 1.89 24 1.89 21 1.90 86 0.248 0.167 0.938- 23 1.89 19 1.89 7 1.89 22 1.90 87 0.375 0.250 0.187- 21 1.89 17 1.89 37 1.89 23 1.90 88 0.375 0.250 0.687- 38 1.89 18 1.89 22 1.89 24 1.90 89 0.377 0.583 0.438- 28 1.89 32 1.89 44 1.89 25 1.90 90 0.373 0.917 0.938- 35 1.89 31 1.89 19 1.89 26 1.90 91 0.250 0.500 0.187- 9 1.89 21 1.89 25 1.89 27 1.90 92 0.250 0.500 0.687- 18 1.89 30 1.89 2 1.89 28 1.90 93 0.252 0.833 0.438- 16 1.89 20 1.89 32 1.89 29 1.90 94 0.248 0.667 0.938- 31 1.89 27 1.89 15 1.89 30 1.90 95 0.375 0.750 0.187- 29 1.89 25 1.89 45 1.89 31 1.90 96 0.375 0.750 0.687- 46 1.89 26 1.89 30 1.89 32 1.90 97 0.627 0.083 0.438- 36 1.89 40 1.89 52 1.89 33 1.90 98 0.623 0.417 0.938- 59 1.89 39 1.89 43 1.89 34 1.90 99 0.500 0.000 0.187- 17 1.89 45 1.89 33 1.89 35 1.90 100 0.500 0.000 0.687- 42 1.89 38 1.89 26 1.89 36 1.90 101 0.502 0.333 0.438- 24 1.89 44 1.89 40 1.89 37 1.90 102 0.498 0.167 0.938- 39 1.89 35 1.89 23 1.89 38 1.90 103 0.625 0.250 0.187- 37 1.89 33 1.89 53 1.89 39 1.90 104 0.625 0.250 0.687- 54 1.89 34 1.89 38 1.89 40 1.90 105 0.627 0.583 0.438- 44 1.89 48 1.89 60 1.89 41 1.90 106 0.623 0.917 0.938- 51 1.89 47 1.89 35 1.89 42 1.90 107 0.500 0.500 0.187- 25 1.89 37 1.89 41 1.89 43 1.90 108 0.500 0.500 0.687- 34 1.89 46 1.89 18 1.89 44 1.90 109 0.502 0.833 0.438- 32 1.89 36 1.89 48 1.89 45 1.90 110 0.498 0.667 0.938- 47 1.89 43 1.89 31 1.89 46 1.90 111 0.625 0.750 0.187- 45 1.89 41 1.89 61 1.89 47 1.90 112 0.625 0.750 0.687- 62 1.89 42 1.89 46 1.89 48 1.90 113 0.877 0.083 0.438- 52 1.89 56 1.89 4 1.89 49 1.90 114 0.873 0.417 0.938- 11 1.89 55 1.89 59 1.89 50 1.90 115 0.750 0.000 0.187- 33 1.89 61 1.89 49 1.89 51 1.90 116 0.750 0.000 0.687- 58 1.89 54 1.89 42 1.89 52 1.90 117 0.752 0.333 0.438- 40 1.89 60 1.89 56 1.89 53 1.90 118 0.748 0.167 0.938- 55 1.89 51 1.89 39 1.89 54 1.90 119 0.875 0.250 0.187- 53 1.89 49 1.89 5 1.89 55 1.90 120 0.875 0.250 0.687- 6 1.89 50 1.89 54 1.89 56 1.90 121 0.877 0.583 0.438- 60 1.89 64 1.89 12 1.89 57 1.90 122 0.873 0.917 0.938- 3 1.89 63 1.89 51 1.89 58 1.90 123 0.750 0.500 0.187- 41 1.89 53 1.89 57 1.89 59 1.90 124 0.750 0.500 0.687- 50 1.89 62 1.89 34 1.89 60 1.90 125 0.752 0.833 0.438- 48 1.89 52 1.89 64 1.89 61 1.90 126 0.748 0.667 0.938- 63 1.89 59 1.89 47 1.89 62 1.90 127 0.875 0.750 0.187- 61 1.89 57 1.89 13 1.89 63 1.90 128 0.875 0.750 0.687- 14 1.89 58 1.89 62 1.89 64 1.90 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1335.8603 direct lattice vectors reciprocal lattice vectors 12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000 0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000 0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925 length of vectors 12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925 position of ions in fractional coordinates (direct lattice) 0.125756000 0.083333500 0.249905000 0.124244000 0.416667000 0.749905000 0.998380850 0.000000000 0.999848000 0.001619150 0.000000130 0.499848000 0.000755804 0.333333000 0.249905000 0.999244196 0.166667000 0.749905000 0.123381000 0.250000000 0.999848000 0.126619000 0.250000000 0.499848000 0.125756000 0.583333000 0.249905000 0.124244000 0.916667000 0.749905000 0.998380850 0.500000000 0.999848000 0.001619150 0.500000000 0.499848000 0.000755804 0.833333000 0.249905000 0.999244196 0.666667000 0.749905000 0.123381000 0.750000000 0.999848000 0.126619000 0.750000000 0.499848000 0.375756000 0.083333500 0.249905000 0.374244000 0.416667000 0.749905000 0.248381000 0.000000000 0.999848000 0.251619000 0.000000130 0.499848000 0.250756000 0.333333000 0.249905000 0.249244000 0.166667000 0.749905000 0.373381000 0.250000000 0.999848000 0.376619000 0.250000000 0.499848000 0.375756000 0.583333000 0.249905000 0.374244000 0.916667000 0.749905000 0.248381000 0.500000000 0.999848000 0.251619000 0.500000000 0.499848000 0.250756000 0.833333000 0.249905000 0.249244000 0.666667000 0.749905000 0.373381000 0.750000000 0.999848000 0.376619000 0.750000000 0.499848000 0.625756000 0.083333500 0.249905000 0.624244000 0.416667000 0.749905000 0.498381000 0.000000000 0.999848000 0.501619000 0.000000130 0.499848000 0.500756000 0.333333000 0.249905000 0.499244000 0.166667000 0.749905000 0.623381000 0.250000000 0.999848000 0.626619000 0.250000000 0.499848000 0.625756000 0.583333000 0.249905000 0.624244000 0.916667000 0.749905000 0.498381000 0.500000000 0.999848000 0.501619000 0.500000000 0.499848000 0.500756000 0.833333000 0.249905000 0.499244000 0.666667000 0.749905000 0.623381000 0.750000000 0.999848000 0.626619000 0.750000000 0.499848000 0.875756000 0.083333500 0.249905000 0.874244000 0.416667000 0.749905000 0.748381000 0.000000000 0.999848000 0.751619000 0.000000130 0.499848000 0.750756000 0.333333000 0.249905000 0.749244000 0.166667000 0.749905000 0.873381000 0.250000000 0.999848000 0.876619000 0.250000000 0.499848000 0.875756000 0.583333000 0.249905000 0.874244000 0.916667000 0.749905000 0.748381000 0.500000000 0.999848000 0.751619000 0.500000000 0.499848000 0.750756000 0.833333000 0.249905000 0.749244000 0.666667000 0.749905000 0.873381000 0.750000000 0.999848000 0.876619000 0.750000000 0.499848000 0.126605000 0.083333500 0.437941000 0.123395000 0.416667000 0.937941000 0.000488183 0.000000000 0.187296000 0.999511817 0.000000006 0.687296000 0.001605360 0.333333000 0.437941000 0.998394640 0.166667000 0.937941000 0.125488000 0.250000000 0.187296000 0.124512000 0.250000000 0.687296000 0.126605000 0.583333000 0.437941000 0.123395000 0.916667000 0.937941000 0.000488183 0.500000000 0.187296000 0.999511817 0.500000000 0.687296000 0.001605360 0.833333000 0.437941000 0.998394640 0.666667000 0.937941000 0.125488000 0.750000000 0.187296000 0.124512000 0.750000000 0.687296000 0.376605000 0.083333500 0.437941000 0.373395000 0.416667000 0.937941000 0.250488000 0.000000000 0.187296000 0.249512000 0.000000006 0.687296000 0.251605000 0.333333000 0.437941000 0.248395000 0.166667000 0.937941000 0.375488000 0.250000000 0.187296000 0.374512000 0.250000000 0.687296000 0.376605000 0.583333000 0.437941000 0.373395000 0.916667000 0.937941000 0.250488000 0.500000000 0.187296000 0.249512000 0.500000000 0.687296000 0.251605000 0.833333000 0.437941000 0.248395000 0.666667000 0.937941000 0.375488000 0.750000000 0.187296000 0.374512000 0.750000000 0.687296000 0.626605000 0.083333500 0.437941000 0.623395000 0.416667000 0.937941000 0.500488000 0.000000000 0.187296000 0.499512000 0.000000006 0.687296000 0.501605000 0.333333000 0.437941000 0.498395000 0.166667000 0.937941000 0.625488000 0.250000000 0.187296000 0.624512000 0.250000000 0.687296000 0.626605000 0.583333000 0.437941000 0.623395000 0.916667000 0.937941000 0.500488000 0.500000000 0.187296000 0.499512000 0.500000000 0.687296000 0.501605000 0.833333000 0.437941000 0.498395000 0.666667000 0.937941000 0.625488000 0.750000000 0.187296000 0.624512000 0.750000000 0.687296000 0.876605000 0.083333500 0.437941000 0.873395000 0.416667000 0.937941000 0.750488000 0.000000000 0.187296000 0.749512000 0.000000006 0.687296000 0.751605000 0.333333000 0.437941000 0.748395000 0.166667000 0.937941000 0.875488000 0.250000000 0.187296000 0.874512000 0.250000000 0.687296000 0.876605000 0.583333000 0.437941000 0.873395000 0.916667000 0.937941000 0.750488000 0.500000000 0.187296000 0.749512000 0.500000000 0.687296000 0.751605000 0.833333000 0.437941000 0.748395000 0.666667000 0.937941000 0.875488000 0.750000000 0.187296000 0.874512000 0.750000000 0.687296000 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 ---------------------------------------------------------------------------------------- KPOINTS: some comment make VASP happy Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 3 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.026985746 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.031160511 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.032971308 0.000000000 0.000000000 0.333333333 Length of vectors 0.026985746 0.031160511 0.032971308 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 14 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 0.000000 0.000000 0.333333 2.000000 0.333333 0.000000 0.333333 2.000000 -0.333333 0.000000 0.333333 2.000000 0.000000 0.333333 0.333333 2.000000 0.000000 -0.333333 0.333333 2.000000 0.333333 0.333333 0.333333 2.000000 -0.333333 -0.333333 0.333333 2.000000 -0.333333 0.333333 -0.333333 2.000000 0.333333 -0.333333 -0.333333 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.026986 0.000000 0.000000 2.000000 0.000000 0.031161 0.000000 2.000000 0.026986 0.031161 0.000000 2.000000 -0.026986 0.031161 0.000000 2.000000 0.000000 0.000000 0.032971 2.000000 0.026986 0.000000 0.032971 2.000000 -0.026986 0.000000 0.032971 2.000000 0.000000 0.031161 0.032971 2.000000 0.000000 -0.031161 0.032971 2.000000 0.026986 0.031161 0.032971 2.000000 -0.026986 -0.031161 0.032971 2.000000 -0.026986 0.031161 -0.032971 2.000000 0.026986 -0.031161 -0.032971 2.000000 Subroutine IBZKPT_HF returns following result: ============================================== Found 27 k-points in 1st BZ the following 27 k-points will be used (e.g. in the exchange kernel) Following reciprocal coordinates: # in IRBZ 0.000000 0.000000 0.000000 0.03703704 1 t-inv F 0.333333 0.000000 0.000000 0.03703704 2 t-inv F 0.000000 0.333333 0.000000 0.03703704 3 t-inv F 0.333333 0.333333 0.000000 0.03703704 4 t-inv F -0.333333 0.333333 0.000000 0.03703704 5 t-inv F 0.000000 0.000000 0.333333 0.03703704 6 t-inv F 0.333333 0.000000 0.333333 0.03703704 7 t-inv F -0.333333 0.000000 0.333333 0.03703704 8 t-inv F 0.000000 0.333333 0.333333 0.03703704 9 t-inv F 0.000000 -0.333333 0.333333 0.03703704 10 t-inv F 0.333333 0.333333 0.333333 0.03703704 11 t-inv F -0.333333 -0.333333 0.333333 0.03703704 12 t-inv F -0.333333 0.333333 -0.333333 0.03703704 13 t-inv F 0.333333 -0.333333 -0.333333 0.03703704 14 t-inv F -0.333333 -0.000000 -0.000000 0.03703704 2 t-inv T -0.000000 -0.333333 -0.000000 0.03703704 3 t-inv T -0.333333 -0.333333 -0.000000 0.03703704 4 t-inv T 0.333333 -0.333333 -0.000000 0.03703704 5 t-inv T -0.000000 -0.000000 -0.333333 0.03703704 6 t-inv T -0.333333 -0.000000 -0.333333 0.03703704 7 t-inv T 0.333333 -0.000000 -0.333333 0.03703704 8 t-inv T -0.000000 -0.333333 -0.333333 0.03703704 9 t-inv T -0.000000 0.333333 -0.333333 0.03703704 10 t-inv T -0.333333 -0.333333 -0.333333 0.03703704 11 t-inv T 0.333333 0.333333 -0.333333 0.03703704 12 t-inv T 0.333333 -0.333333 0.333333 0.03703704 13 t-inv T -0.333333 0.333333 0.333333 0.03703704 14 t-inv T -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 14 k-points in BZ NKDIM = 14 number of bands NBANDS= 321 number of dos NEDOS = 301 number of ions NIONS = 128 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 411600 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 10500 dimension x,y,z NGX = 84 NGY = 70 NGZ = 70 dimension x,y,z NGXF= 168 NGYF= 140 NGZF= 140 support grid NGXF= 168 NGYF= 140 NGZF= 140 ions per type = 64 64 NGX,Y,Z is equivalent to a cutoff of 11.31, 10.88, 11.51 a.u. NGXF,Y,Z is equivalent to a cutoff of 22.61, 21.76, 23.02 a.u. SYSTEM = unknown system POSCAR = some random comment to make VASP happy Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 1 job : 0-new 1-cont 2-samecut ICHARG = 0 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 20.14 17.44 16.49*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps EDIFF = 0.1E-08 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 Ionic relaxation EDIFFG = 0.1E-07 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 3 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.349E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 28.09 12.01 Ionic Valenz ZVAL = 4.00 4.00 Atomic Wigner-Seitz radii RWIGS = -1.00 -1.00 virtual crystal weights VCA = 1.00 1.00 NELECT = 512.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 0; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.78E-12 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 10.44 70.43 Fermi-wavevector in a.u.,A,eV,Ry = 1.189171 2.247208 19.240389 1.414129 Thomas-Fermi vector in A = 2.325285 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= T determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 65 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1335.86 direct lattice vectors reciprocal lattice vectors 12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000 0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000 0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925 length of vectors 12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925 old parameters found on file WAVECAR: energy-cutoff : 400.00 volume of cell : 1325.19 direct lattice vectors reciprocal lattice vectors 12.319600105 0.000000000 0.000000000 0.081171466 0.000000000 0.000000000 0.000000000 10.669086456 0.000000000 0.000000000 0.093728737 0.000000000 0.000000000 0.000000000 10.082200050 0.000000000 0.000000000 0.099184701 length of vectors k-points in units of 2pi/SCALE and weight: some comment make VASP happy 0.00000000 0.00000000 0.00000000 0.037 0.02698575 0.00000000 0.00000000 0.074 0.00000000 0.03116051 0.00000000 0.074 0.02698575 0.03116051 0.00000000 0.074 -0.02698575 0.03116051 0.00000000 0.074 0.00000000 0.00000000 0.03297131 0.074 0.02698575 0.00000000 0.03297131 0.074 -0.02698575 0.00000000 0.03297131 0.074 0.00000000 0.03116051 0.03297131 0.074 0.00000000 -0.03116051 0.03297131 0.074 0.02698575 0.03116051 0.03297131 0.074 -0.02698575 -0.03116051 0.03297131 0.074 -0.02698575 0.03116051 -0.03297131 0.074 0.02698575 -0.03116051 -0.03297131 0.074 k-points in reciprocal lattice and weights: some comment make VASP happy 0.00000000 0.00000000 0.00000000 0.037 0.33333333 0.00000000 0.00000000 0.074 0.00000000 0.33333333 0.00000000 0.074 0.33333333 0.33333333 0.00000000 0.074 -0.33333333 0.33333333 0.00000000 0.074 0.00000000 0.00000000 0.33333333 0.074 0.33333333 0.00000000 0.33333333 0.074 -0.33333333 0.00000000 0.33333333 0.074 0.00000000 0.33333333 0.33333333 0.074 0.00000000 -0.33333333 0.33333333 0.074 0.33333333 0.33333333 0.33333333 0.074 -0.33333333 -0.33333333 0.33333333 0.074 -0.33333333 0.33333333 -0.33333333 0.074 0.33333333 -0.33333333 -0.33333333 0.074 position of ions in fractional coordinates (direct lattice) 0.12575600 0.08333350 0.24990500 0.12424400 0.41666700 0.74990500 0.99838085 0.00000000 0.99984800 0.00161915 0.00000013 0.49984800 0.00075580 0.33333300 0.24990500 0.99924420 0.16666700 0.74990500 0.12338100 0.25000000 0.99984800 0.12661900 0.25000000 0.49984800 0.12575600 0.58333300 0.24990500 0.12424400 0.91666700 0.74990500 0.99838085 0.50000000 0.99984800 0.00161915 0.50000000 0.49984800 0.00075580 0.83333300 0.24990500 0.99924420 0.66666700 0.74990500 0.12338100 0.75000000 0.99984800 0.12661900 0.75000000 0.49984800 0.37575600 0.08333350 0.24990500 0.37424400 0.41666700 0.74990500 0.24838100 0.00000000 0.99984800 0.25161900 0.00000013 0.49984800 0.25075600 0.33333300 0.24990500 0.24924400 0.16666700 0.74990500 0.37338100 0.25000000 0.99984800 0.37661900 0.25000000 0.49984800 0.37575600 0.58333300 0.24990500 0.37424400 0.91666700 0.74990500 0.24838100 0.50000000 0.99984800 0.25161900 0.50000000 0.49984800 0.25075600 0.83333300 0.24990500 0.24924400 0.66666700 0.74990500 0.37338100 0.75000000 0.99984800 0.37661900 0.75000000 0.49984800 0.62575600 0.08333350 0.24990500 0.62424400 0.41666700 0.74990500 0.49838100 0.00000000 0.99984800 0.50161900 0.00000013 0.49984800 0.50075600 0.33333300 0.24990500 0.49924400 0.16666700 0.74990500 0.62338100 0.25000000 0.99984800 0.62661900 0.25000000 0.49984800 0.62575600 0.58333300 0.24990500 0.62424400 0.91666700 0.74990500 0.49838100 0.50000000 0.99984800 0.50161900 0.50000000 0.49984800 0.50075600 0.83333300 0.24990500 0.49924400 0.66666700 0.74990500 0.62338100 0.75000000 0.99984800 0.62661900 0.75000000 0.49984800 0.87575600 0.08333350 0.24990500 0.87424400 0.41666700 0.74990500 0.74838100 0.00000000 0.99984800 0.75161900 0.00000013 0.49984800 0.75075600 0.33333300 0.24990500 0.74924400 0.16666700 0.74990500 0.87338100 0.25000000 0.99984800 0.87661900 0.25000000 0.49984800 0.87575600 0.58333300 0.24990500 0.87424400 0.91666700 0.74990500 0.74838100 0.50000000 0.99984800 0.75161900 0.50000000 0.49984800 0.75075600 0.83333300 0.24990500 0.74924400 0.66666700 0.74990500 0.87338100 0.75000000 0.99984800 0.87661900 0.75000000 0.49984800 0.12660500 0.08333350 0.43794100 0.12339500 0.41666700 0.93794100 0.00048818 0.00000000 0.18729600 0.99951182 0.00000001 0.68729600 0.00160536 0.33333300 0.43794100 0.99839464 0.16666700 0.93794100 0.12548800 0.25000000 0.18729600 0.12451200 0.25000000 0.68729600 0.12660500 0.58333300 0.43794100 0.12339500 0.91666700 0.93794100 0.00048818 0.50000000 0.18729600 0.99951182 0.50000000 0.68729600 0.00160536 0.83333300 0.43794100 0.99839464 0.66666700 0.93794100 0.12548800 0.75000000 0.18729600 0.12451200 0.75000000 0.68729600 0.37660500 0.08333350 0.43794100 0.37339500 0.41666700 0.93794100 0.25048800 0.00000000 0.18729600 0.24951200 0.00000001 0.68729600 0.25160500 0.33333300 0.43794100 0.24839500 0.16666700 0.93794100 0.37548800 0.25000000 0.18729600 0.37451200 0.25000000 0.68729600 0.37660500 0.58333300 0.43794100 0.37339500 0.91666700 0.93794100 0.25048800 0.50000000 0.18729600 0.24951200 0.50000000 0.68729600 0.25160500 0.83333300 0.43794100 0.24839500 0.66666700 0.93794100 0.37548800 0.75000000 0.18729600 0.37451200 0.75000000 0.68729600 0.62660500 0.08333350 0.43794100 0.62339500 0.41666700 0.93794100 0.50048800 0.00000000 0.18729600 0.49951200 0.00000001 0.68729600 0.50160500 0.33333300 0.43794100 0.49839500 0.16666700 0.93794100 0.62548800 0.25000000 0.18729600 0.62451200 0.25000000 0.68729600 0.62660500 0.58333300 0.43794100 0.62339500 0.91666700 0.93794100 0.50048800 0.50000000 0.18729600 0.49951200 0.50000000 0.68729600 0.50160500 0.83333300 0.43794100 0.49839500 0.66666700 0.93794100 0.62548800 0.75000000 0.18729600 0.62451200 0.75000000 0.68729600 0.87660500 0.08333350 0.43794100 0.87339500 0.41666700 0.93794100 0.75048800 0.00000000 0.18729600 0.74951200 0.00000001 0.68729600 0.75160500 0.33333300 0.43794100 0.74839500 0.16666700 0.93794100 0.87548800 0.25000000 0.18729600 0.87451200 0.25000000 0.68729600 0.87660500 0.58333300 0.43794100 0.87339500 0.91666700 0.93794100 0.75048800 0.50000000 0.18729600 0.74951200 0.50000000 0.68729600 0.75160500 0.83333300 0.43794100 0.74839500 0.66666700 0.93794100 0.87548800 0.75000000 0.18729600 0.87451200 0.75000000 0.68729600 position of ions in cartesian coordinates (Angst): 1.55336326 0.89144345 2.52648957 1.53468674 4.45721190 7.58138957 12.33219994 0.00000000 10.10826331 0.02000006 0.00000139 5.05336331 0.00933584 3.56576310 2.52648957 12.34286416 1.78288690 7.58138957 1.52402679 2.67432500 10.10826331 1.56402321 2.67432500 5.05336331 1.55336326 6.24008810 2.52648957 1.53468674 9.80586190 7.58138957 12.33219994 5.34865000 10.10826331 0.02000006 5.34865000 5.05336331 0.00933584 8.91441310 2.52648957 12.34286416 7.13153690 7.58138957 1.52402679 8.02297500 10.10826331 1.56402321 8.02297500 5.05336331 4.64141326 0.89144345 2.52648957 4.62273674 4.45721190 7.58138957 3.06805179 0.00000000 10.10826331 3.10804821 0.00000139 5.05336331 3.09738826 3.56576310 2.52648957 3.07871174 1.78288690 7.58138957 4.61207679 2.67432500 10.10826331 4.65207321 2.67432500 5.05336331 4.64141326 6.24008810 2.52648957 4.62273674 9.80586190 7.58138957 3.06805179 5.34865000 10.10826331 3.10804821 5.34865000 5.05336331 3.09738826 8.91441310 2.52648957 3.07871174 7.13153690 7.58138957 4.61207679 8.02297500 10.10826331 4.65207321 8.02297500 5.05336331 7.72946326 0.89144345 2.52648957 7.71078674 4.45721190 7.58138957 6.15610179 0.00000000 10.10826331 6.19609821 0.00000139 5.05336331 6.18543826 3.56576310 2.52648957 6.16676174 1.78288690 7.58138957 7.70012679 2.67432500 10.10826331 7.74012321 2.67432500 5.05336331 7.72946326 6.24008810 2.52648957 7.71078674 9.80586190 7.58138957 6.15610179 5.34865000 10.10826331 6.19609821 5.34865000 5.05336331 6.18543826 8.91441310 2.52648957 6.16676174 7.13153690 7.58138957 7.70012679 8.02297500 10.10826331 7.74012321 8.02297500 5.05336331 10.81751326 0.89144345 2.52648957 10.79883674 4.45721190 7.58138957 9.24415179 0.00000000 10.10826331 9.28414821 0.00000139 5.05336331 9.27348826 3.56576310 2.52648957 9.25481174 1.78288690 7.58138957 10.78817679 2.67432500 10.10826331 10.82817321 2.67432500 5.05336331 10.81751326 6.24008810 2.52648957 10.79883674 9.80586190 7.58138957 9.24415179 5.34865000 10.10826331 9.28414821 5.34865000 5.05336331 9.27348826 8.91441310 2.52648957 9.25481174 7.13153690 7.58138957 10.78817679 8.02297500 10.10826331 10.82817321 8.02297500 5.05336331 1.56385028 0.89144345 4.42749592 1.52419972 4.45721190 9.48239592 0.00603013 0.00000000 1.89352510 12.34616987 0.00000007 6.94842510 0.01982973 3.56576310 4.42749592 12.33237027 1.78288690 9.48239592 1.55005287 2.67432500 1.89352510 1.53799713 2.67432500 6.94842510 1.56385028 6.24008810 4.42749592 1.52419972 9.80586190 9.48239592 0.00603013 5.34865000 1.89352510 12.34616987 5.34865000 6.94842510 0.01982973 8.91441310 4.42749592 12.33237027 7.13153690 9.48239592 1.55005287 8.02297500 1.89352510 1.53799713 8.02297500 6.94842510 4.65190028 0.89144345 4.42749592 4.61224972 4.45721190 9.48239592 3.09407787 0.00000000 1.89352510 3.08202213 0.00000007 6.94842510 3.10787528 3.56576310 4.42749592 3.06822472 1.78288690 9.48239592 4.63810287 2.67432500 1.89352510 4.62604713 2.67432500 6.94842510 4.65190028 6.24008810 4.42749592 4.61224972 9.80586190 9.48239592 3.09407787 5.34865000 1.89352510 3.08202213 5.34865000 6.94842510 3.10787528 8.91441310 4.42749592 3.06822472 7.13153690 9.48239592 4.63810287 8.02297500 1.89352510 4.62604713 8.02297500 6.94842510 7.73995028 0.89144345 4.42749592 7.70029972 4.45721190 9.48239592 6.18212787 0.00000000 1.89352510 6.17007213 0.00000007 6.94842510 6.19592528 3.56576310 4.42749592 6.15627472 1.78288690 9.48239592 7.72615287 2.67432500 1.89352510 7.71409713 2.67432500 6.94842510 7.73995028 6.24008810 4.42749592 7.70029972 9.80586190 9.48239592 6.18212787 5.34865000 1.89352510 6.17007213 5.34865000 6.94842510 6.19592528 8.91441310 4.42749592 6.15627472 7.13153690 9.48239592 7.72615287 8.02297500 1.89352510 7.71409713 8.02297500 6.94842510 10.82800028 0.89144345 4.42749592 10.78834972 4.45721190 9.48239592 9.27017787 0.00000000 1.89352510 9.25812213 0.00000007 6.94842510 9.28397528 3.56576310 4.42749592 9.24432472 1.78288690 9.48239592 10.81420287 2.67432500 1.89352510 10.80214713 2.67432500 6.94842510 10.82800028 6.24008810 4.42749592 10.78834972 9.80586190 9.48239592 9.27017787 5.34865000 1.89352510 9.25812213 5.34865000 6.94842510 9.28397528 8.91441310 4.42749592 9.24432472 7.13153690 9.48239592 10.81420287 8.02297500 1.89352510 10.80214713 8.02297500 6.94842510 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 24247 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 24248 k-point 3 : 0.0000 0.3333 0.0000 plane waves: 24261 k-point 4 : 0.3333 0.3333 0.0000 plane waves: 24297 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 24297 k-point 6 : 0.0000 0.0000 0.3333 plane waves: 24299 k-point 7 : 0.3333 0.0000 0.3333 plane waves: 24272 k-point 8 : -0.3333 0.0000 0.3333 plane waves: 24272 k-point 9 : 0.0000 0.3333 0.3333 plane waves: 24251 k-point 10 : 0.0000-0.3333 0.3333 plane waves: 24251 k-point 11 : 0.3333 0.3333 0.3333 plane waves: 24258 k-point 12 : -0.3333-0.3333 0.3333 plane waves: 24258 k-point 13 : -0.3333 0.3333-0.3333 plane waves: 24258 k-point 14 : 0.3333-0.3333-0.3333 plane waves: 24258 maximum and minimum number of plane-waves per node : 24299 24247 maximum number of plane-waves: 24299 maximum index in each direction: IXMAX= 20 IYMAX= 17 IZMAX= 16 IXMIN= -20 IYMIN= -17 IZMIN= -16 serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 2261005. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 93308. kBytes fftplans : 113644. kBytes grid : 202836. kBytes one-center: 393. kBytes wavefun : 1820824. kBytes INWAV: cpu time 1.2206: real time 3.9209 Broyden mixing: mesh for mixing (old mesh) NGX = 41 NGY = 35 NGZ = 33 (NGX =168 NGY =140 NGZ =140) gives a total of 47355 points charge density for first step will be calculated from the start-wavefunctions -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 10000 (set IRDMAX) -------------------------------------------------------------------------------------------------------- initial charge from wavefunction First call to EWALD: gamma= 0.161 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 FEWALD: cpu time 0.0753: real time 0.0753 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.0679: real time 0.0683 SETDIJ: cpu time 0.0821: real time 0.0824 EDDAV: cpu time 17.8372: real time 17.8861 DOS: cpu time 0.0059: real time 0.0060 CHARGE: cpu time 0.7795: real time 0.7802 MIXING: cpu time 0.0459: real time 0.0461 -------------------------------------------- LOOP: cpu time 18.8187: real time 18.8691 eigenvalue-minimisations : 10462 total energy-change (2. order) :-0.9528668E+03 (-0.1153513E+03) number of electron 512.0000049 magnetization augmentation part -8.0681429 magnetization Broyden mixing: rms(total) = 0.19655E+01 rms(broyden)= 0.19654E+01 rms(prec ) = 0.19912E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.49295031 -Hartree energ DENC = -2058.63498696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.04351493 PAW double counting = 84563.57577611 -83484.94787240 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1106.04992103 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -952.86680006 eV energy without entropy = -952.86680006 energy(sigma->0) = -952.86680006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- POTLOK: cpu time 0.0389: real time 0.0389 SETDIJ: cpu time 0.0811: real time 0.0813 EDDAV: cpu time 17.9618: real time 18.0129 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.7667: real time 0.7671 MIXING: cpu time 0.0286: real time 0.0287 -------------------------------------------- LOOP: cpu time 18.8824: real time 18.9343 eigenvalue-minimisations : 10696 total energy-change (2. order) :-0.1145030E+02 (-0.1215375E+02) number of electron 512.0000051 magnetization augmentation part -7.8044568 magnetization Broyden mixing: rms(total) = 0.15574E+01 rms(broyden)= 0.15574E+01 rms(prec ) = 0.15698E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6563 1.6563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.49295031 -Hartree energ DENC = -2039.88739223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.74086044 PAW double counting = 80037.54577284 -78958.76900928 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1077.00581727 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.31710374 eV energy without entropy = -964.31710374 energy(sigma->0) = -964.31710374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- POTLOK: cpu time 0.0553: real time 0.0554 SETDIJ: cpu time 0.0804: real time 0.0805 EDDAV: cpu time 17.6763: real time 17.7124 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 0.7411: real time 0.7419 MIXING: cpu time 0.0338: real time 0.0338 -------------------------------------------- LOOP: cpu time 18.5923: real time 18.6293 eigenvalue-minimisations : 10550 total energy-change (2. order) : 0.1147822E+00 (-0.2719714E+00) number of electron 512.0000050 magnetization augmentation part -7.8939223 magnetization Broyden mixing: rms(total) = 0.58938E+00 rms(broyden)= 0.58938E+00 rms(prec ) = 0.59046E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7442 0.9733 2.5150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.49295031 -Hartree energ DENC = -2060.02207496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.23382213 PAW double counting = 71068.34532093 -69989.94014247 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1096.13390556 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.20232158 eV energy without entropy = -964.20232158 energy(sigma->0) = -964.20232158 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- POTLOK: cpu time 0.0470: real time 0.0470 SETDIJ: cpu time 0.0806: real time 0.0807 EDDAV: cpu time 18.0572: real time 18.1106 DOS: cpu time 0.0052: real time 0.0052 CHARGE: cpu time 0.7054: real time 0.7056 MIXING: cpu time 0.0228: real time 0.0229 -------------------------------------------- LOOP: cpu time 18.9181: real time 18.9719 eigenvalue-minimisations : 10928 total energy-change (2. order) :-0.2637225E-01 (-0.3031940E-01) number of electron 512.0000050 magnetization augmentation part -7.9155329 magnetization Broyden mixing: rms(total) = 0.76946E-01 rms(broyden)= 0.76942E-01 rms(prec ) = 0.89793E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6542 2.3640 0.9617 1.6370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.49295031 -Hartree energ DENC = -2062.27967874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.40271996 PAW double counting = 65894.56235141 -64816.36219050 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1098.40125682 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.22869384 eV energy without entropy = -964.22869384 energy(sigma->0) = -964.22869384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- POTLOK: cpu time 0.0317: real time 0.0318 SETDIJ: cpu time 0.0755: real time 0.0756 EDDAV: cpu time 17.3494: real time 17.3904 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.8474: real time 0.8481 MIXING: cpu time 0.0431: real time 0.0431 -------------------------------------------- LOOP: cpu time 18.3526: real time 18.3944 eigenvalue-minimisations : 10343 total energy-change (2. order) : 0.1357450E-01 (-0.9296285E-02) number of electron 512.0000050 magnetization augmentation part -7.8712743 magnetization Broyden mixing: rms(total) = 0.33314E-01 rms(broyden)= 0.33307E-01 rms(prec ) = 0.35378E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5868 2.5901 0.9711 1.3931 1.3931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.49295031 -Hartree energ DENC = -2056.53405112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.96681997 PAW double counting = 66021.55852447 -64943.32936826 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1093.07610837 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.21511933 eV energy without entropy = -964.21511933 energy(sigma->0) = -964.21511933 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.0630: real time 0.0630 SETDIJ: cpu time 0.0823: real time 0.0823 EDDAV: cpu time 17.5023: real time 17.5493 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.7759: real time 0.7761 MIXING: cpu time 0.0425: real time 0.0427 -------------------------------------------- LOOP: cpu time 18.4714: real time 18.5187 eigenvalue-minimisations : 10375 total energy-change (2. order) : 0.1010418E-03 (-0.1148768E-02) number of electron 512.0000050 magnetization augmentation part -7.8824166 magnetization Broyden mixing: rms(total) = 0.99759E-02 rms(broyden)= 0.99745E-02 rms(prec ) = 0.10864E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4887 2.5214 1.3979 1.0131 1.2555 1.2555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.49295031 -Hartree energ DENC = -2058.48325806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.11347208 PAW double counting = 65790.64845024 -64712.42962298 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.88909320 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.21501829 eV energy without entropy = -964.21501829 energy(sigma->0) = -964.21501829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.0547: real time 0.0546 SETDIJ: cpu time 0.0804: real time 0.0804 EDDAV: cpu time 17.7810: real time 17.8156 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 0.7452: real time 0.7460 MIXING: cpu time 0.0411: real time 0.0411 -------------------------------------------- LOOP: cpu time 18.7076: real time 18.7430 eigenvalue-minimisations : 10728 total energy-change (2. order) : 0.7437452E-04 (-0.7943039E-04) number of electron 512.0000050 magnetization augmentation part -7.8820195 magnetization Broyden mixing: rms(total) = 0.33103E-02 rms(broyden)= 0.33099E-02 rms(prec ) = 0.34758E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4715 2.5498 1.7635 1.2988 1.2988 0.8774 1.0409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.49295031 -Hartree energ DENC = -2058.18762610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09250690 PAW double counting = 65848.62939593 -64770.40495693 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.60888905 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.21494392 eV energy without entropy = -964.21494392 energy(sigma->0) = -964.21494392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.0531: real time 0.0533 SETDIJ: cpu time 0.0797: real time 0.0796 EDDAV: cpu time 17.6963: real time 17.7348 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.8336: real time 0.8350 MIXING: cpu time 0.0551: real time 0.0551 -------------------------------------------- LOOP: cpu time 18.7233: real time 18.7632 eigenvalue-minimisations : 10488 total energy-change (2. order) :-0.6347702E-05 (-0.8586318E-05) number of electron 512.0000050 magnetization augmentation part -7.8817625 magnetization Broyden mixing: rms(total) = 0.14255E-02 rms(broyden)= 0.14253E-02 rms(prec ) = 0.15446E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4227 2.5456 1.6432 1.6432 0.9854 0.9854 1.0782 1.0782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.49295031 -Hartree energ DENC = -2058.15396037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09039591 PAW double counting = 65846.24800510 -64768.02189617 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.57565803 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.21495027 eV energy without entropy = -964.21495027 energy(sigma->0) = -964.21495027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.0508: real time 0.0509 SETDIJ: cpu time 0.0801: real time 0.0802 EDDAV: cpu time 17.9588: real time 18.0100 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 0.7372: real time 0.7379 MIXING: cpu time 0.0522: real time 0.0524 -------------------------------------------- LOOP: cpu time 18.8844: real time 18.9367 eigenvalue-minimisations : 10743 total energy-change (2. order) : 0.1541538E-05 (-0.7917771E-06) number of electron 512.0000050 magnetization augmentation part -7.8818606 magnetization Broyden mixing: rms(total) = 0.64146E-03 rms(broyden)= 0.64145E-03 rms(prec ) = 0.68339E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4401 2.5631 1.8500 1.8500 1.1953 1.1953 0.9094 0.9787 0.9787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.49295031 -Hartree energ DENC = -2058.16694516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09167430 PAW double counting = 65852.64986734 -64774.42298110 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.58658866 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.21494872 eV energy without entropy = -964.21494872 energy(sigma->0) = -964.21494872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.0499: real time 0.0500 SETDIJ: cpu time 0.0797: real time 0.0798 EDDAV: cpu time 17.8057: real time 17.8446 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 0.7413: real time 0.7421 MIXING: cpu time 0.0667: real time 0.0667 -------------------------------------------- LOOP: cpu time 18.7487: real time 18.7885 eigenvalue-minimisations : 10752 total energy-change (2. order) :-0.1040582E-06 (-0.2407508E-06) number of electron 512.0000050 magnetization augmentation part -7.8817430 magnetization Broyden mixing: rms(total) = 0.28594E-03 rms(broyden)= 0.28588E-03 rms(prec ) = 0.29669E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4743 2.5734 2.5734 1.4856 1.4856 1.1245 1.1245 0.9391 0.9814 0.9814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.49295031 -Hartree energ DENC = -2058.15456775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09095858 PAW double counting = 65855.12888918 -64776.90147219 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.57439614 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.21494883 eV energy without entropy = -964.21494883 energy(sigma->0) = -964.21494883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.0500: real time 0.0501 SETDIJ: cpu time 0.0800: real time 0.0801 EDDAV: cpu time 18.0870: real time 18.1365 DOS: cpu time 0.0053: real time 0.0054 CHARGE: cpu time 0.7707: real time 0.7714 MIXING: cpu time 0.0340: real time 0.0340 -------------------------------------------- LOOP: cpu time 19.0270: real time 19.0776 eigenvalue-minimisations : 10783 total energy-change (2. order) : 0.2078150E-07 (-0.1580588E-07) number of electron 512.0000050 magnetization augmentation part -7.8816740 magnetization Broyden mixing: rms(total) = 0.92962E-04 rms(broyden)= 0.92940E-04 rms(prec ) = 0.10218E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4880 2.7444 2.5510 1.6488 1.6488 1.2048 1.2048 0.9484 0.9484 0.9904 0.9904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.49295031 -Hartree energ DENC = -2058.14566081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09042380 PAW double counting = 65857.88704726 -64779.65927627 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.56566999 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.21494881 eV energy without entropy = -964.21494881 energy(sigma->0) = -964.21494881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.0636: real time 0.0637 SETDIJ: cpu time 0.0795: real time 0.0795 EDDAV: cpu time 19.5706: real time 19.6528 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.7356: real time 0.7365 MIXING: cpu time 0.0516: real time 0.0516 -------------------------------------------- LOOP: cpu time 20.5062: real time 20.5897 eigenvalue-minimisations : 10759 total energy-change (2. order) : 0.4032995E-07 (-0.5831383E-08) number of electron 512.0000050 magnetization augmentation part -7.8816897 magnetization Broyden mixing: rms(total) = 0.29043E-04 rms(broyden)= 0.29042E-04 rms(prec ) = 0.31551E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4326 2.7157 2.5333 1.7145 1.7145 1.1918 1.1918 1.0367 1.0367 0.9647 0.9647 0.6950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.49295031 -Hartree energ DENC = -2058.14843535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09065543 PAW double counting = 65857.50756047 -64779.27982264 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.56824609 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.21494877 eV energy without entropy = -964.21494877 energy(sigma->0) = -964.21494877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.0402: real time 0.0403 SETDIJ: cpu time 0.0815: real time 0.0817 EDDAV: cpu time 16.7197: real time 16.7599 DOS: cpu time 0.0052: real time 0.0052 CHARGE: cpu time 0.7421: real time 0.7430 MIXING: cpu time 0.0479: real time 0.0481 -------------------------------------------- LOOP: cpu time 17.6368: real time 17.6782 eigenvalue-minimisations : 9958 total energy-change (2. order) : 0.9199539E-08 (-0.1206960E-08) number of electron 512.0000050 magnetization augmentation part -7.8816940 magnetization Broyden mixing: rms(total) = 0.17634E-04 rms(broyden)= 0.17630E-04 rms(prec ) = 0.19659E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4551 2.7861 2.5098 2.1584 1.5969 1.1933 1.1933 1.2991 1.0109 1.0109 0.9053 0.8985 0.8985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.49295031 -Hartree energ DENC = -2058.14937297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09072644 PAW double counting = 65857.37981755 -64779.15210362 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.56913662 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.21494876 eV energy without entropy = -964.21494876 energy(sigma->0) = -964.21494876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.0467: real time 0.0467 SETDIJ: cpu time 0.0809: real time 0.0809 EDDAV: cpu time 12.9607: real time 12.9852 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.7852: real time 0.7856 MIXING: cpu time 0.0627: real time 0.0627 -------------------------------------------- LOOP: cpu time 13.9415: real time 13.9665 eigenvalue-minimisations : 6804 total energy-change (2. order) : 0.2049569E-07 (-0.2376068E-09) number of electron 512.0000050 magnetization augmentation part -7.8816990 magnetization Broyden mixing: rms(total) = 0.73318E-05 rms(broyden)= 0.73307E-05 rms(prec ) = 0.81775E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4353 2.7551 2.4689 2.2737 1.6952 1.2255 1.2255 1.1041 1.1041 1.1421 0.9385 0.9893 0.9893 0.7484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.49295031 -Hartree energ DENC = -2058.15006007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09077984 PAW double counting = 65857.33071643 -64779.10301681 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.56978465 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.21494874 eV energy without entropy = -964.21494874 energy(sigma->0) = -964.21494874 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 0.0521: real time 0.0522 SETDIJ: cpu time 0.0814: real time 0.0814 EDDAV: cpu time 11.7149: real time 11.7445 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 0.7368: real time 0.7373 MIXING: cpu time 0.0884: real time 0.0885 -------------------------------------------- LOOP: cpu time 12.6790: real time 12.7093 eigenvalue-minimisations : 5741 total energy-change (2. order) :-0.2701427E-08 (-0.5464769E-10) number of electron 512.0000050 magnetization augmentation part -7.8816983 magnetization Broyden mixing: rms(total) = 0.31480E-05 rms(broyden)= 0.31476E-05 rms(prec ) = 0.35324E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4605 2.6241 2.6241 2.5260 1.5204 1.5204 1.2690 1.2690 1.2333 1.2333 0.9372 0.9372 0.9790 0.9519 0.8227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.49295031 -Hartree energ DENC = -2058.14976559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09075682 PAW double counting = 65857.31554084 -64779.08784294 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.56951489 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.21494874 eV energy without entropy = -964.21494874 energy(sigma->0) = -964.21494874 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- POTLOK: cpu time 0.0696: real time 0.0697 SETDIJ: cpu time 0.0843: real time 0.0844 EDDAV: cpu time 11.8291: real time 11.8572 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.7373: real time 0.7385 MIXING: cpu time 0.0630: real time 0.0632 -------------------------------------------- LOOP: cpu time 12.7887: real time 12.8183 eigenvalue-minimisations : 5752 total energy-change (2. order) :-0.1276021E-08 (-0.2610151E-10) number of electron 512.0000050 magnetization augmentation part -7.8816972 magnetization Broyden mixing: rms(total) = 0.87220E-06 rms(broyden)= 0.87122E-06 rms(prec ) = 0.98182E-06 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4284 2.6709 2.6709 2.5117 1.6216 1.6216 1.2456 1.2456 1.2008 1.2008 0.9827 0.9827 0.9828 0.9184 0.7846 0.7846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.49295031 -Hartree energ DENC = -2058.14970081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09075153 PAW double counting = 65857.31495100 -64779.08725475 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.56945706 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.21494874 eV energy without entropy = -964.21494874 energy(sigma->0) = -964.21494874 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- POTLOK: cpu time 0.0584: real time 0.0586 SETDIJ: cpu time 0.0950: real time 0.0963 EDDAV: cpu time 11.5822: real time 11.6342 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.6516: real time 0.6521 MIXING: cpu time 0.0318: real time 0.0319 -------------------------------------------- LOOP: cpu time 12.4245: real time 12.4785 eigenvalue-minimisations : 5677 total energy-change (2. order) : 0.1137323E-08 (-0.1058412E-10) number of electron 512.0000050 magnetization augmentation part -7.8816970 magnetization Broyden mixing: rms(total) = 0.10751E-05 rms(broyden)= 0.10748E-05 rms(prec ) = 0.12227E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4314 2.6923 2.6923 2.5025 1.8456 1.6185 1.2632 1.2632 1.1658 1.1658 1.1676 1.0804 0.9930 0.9190 0.8726 0.8726 0.7873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.49295031 -Hartree energ DENC = -2058.14969075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09075095 PAW double counting = 65857.31730178 -64779.08960471 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.56944677 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.21494874 eV energy without entropy = -964.21494874 energy(sigma->0) = -964.21494874 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- POTLOK: cpu time 0.0307: real time 0.0307 SETDIJ: cpu time 0.0752: real time 0.0753 EDDAV: cpu time 11.4275: real time 11.4543 DOS: cpu time 0.0054: real time 0.0054 -------------------------------------------- LOOP: cpu time 11.5387: real time 11.5657 eigenvalue-minimisations : 5623 total energy-change (2. order) : 0.6721166E-09 (-0.4387800E-11) number of electron 512.0000050 magnetization augmentation part -7.8816970 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.49295031 -Hartree energ DENC = -2058.14970068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09075174 PAW double counting = 65857.31901712 -64779.09131963 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.56945548 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.21494874 eV energy without entropy = -964.21494874 energy(sigma->0) = -964.21494874 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.6991 (the norm of the test charge is 1.0000) 1 -80.5167 2 -80.5168 3 -80.4749 4 -80.4749 5 -80.5168 6 -80.5167 7 -80.4749 8 -80.4749 9 -80.5167 10 -80.5168 11 -80.4749 12 -80.4749 13 -80.5167 14 -80.5167 15 -80.4749 16 -80.4749 17 -80.5167 18 -80.5168 19 -80.4749 20 -80.4749 21 -80.5168 22 -80.5168 23 -80.4749 24 -80.4749 25 -80.5167 26 -80.5168 27 -80.4749 28 -80.4749 29 -80.5167 30 -80.5168 31 -80.4749 32 -80.4749 33 -80.5167 34 -80.5167 35 -80.4749 36 -80.4749 37 -80.5168 38 -80.5167 39 -80.4749 40 -80.4749 41 -80.5168 42 -80.5167 43 -80.4749 44 -80.4749 45 -80.5167 46 -80.5167 47 -80.4749 48 -80.4749 49 -80.5167 50 -80.5167 51 -80.4749 52 -80.4749 53 -80.5168 54 -80.5167 55 -80.4749 56 -80.4749 57 -80.5168 58 -80.5167 59 -80.4749 60 -80.4749 61 -80.5167 62 -80.5167 63 -80.4749 64 -80.4749 65 -44.9023 66 -44.9023 67 -44.9632 68 -44.9632 69 -44.9023 70 -44.9023 71 -44.9632 72 -44.9632 73 -44.9023 74 -44.9023 75 -44.9632 76 -44.9632 77 -44.9023 78 -44.9023 79 -44.9632 80 -44.9632 81 -44.9023 82 -44.9023 83 -44.9632 84 -44.9632 85 -44.9023 86 -44.9023 87 -44.9632 88 -44.9632 89 -44.9023 90 -44.9023 91 -44.9632 92 -44.9632 93 -44.9023 94 -44.9023 95 -44.9632 96 -44.9632 97 -44.9023 98 -44.9023 99 -44.9632 100 -44.9632 101 -44.9023 102 -44.9023 103 -44.9632 104 -44.9632 105 -44.9023 106 -44.9023 107 -44.9632 108 -44.9632 109 -44.9023 110 -44.9023 111 -44.9632 112 -44.9632 113 -44.9023 114 -44.9023 115 -44.9632 116 -44.9632 117 -44.9023 118 -44.9023 119 -44.9632 120 -44.9632 121 -44.9023 122 -44.9023 123 -44.9632 124 -44.9632 125 -44.9023 126 -44.9023 127 -44.9632 128 -44.9632 E-fermi : 8.9830 XC(G=0): -11.3153 alpha+bet :-16.2924 Fermi energy: 8.9830139320 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -7.3375 2.00000 2 -6.5392 2.00000 3 -6.5392 2.00000 4 -6.2796 2.00000 5 -6.2796 2.00000 6 -6.1691 2.00000 7 -6.1331 2.00000 8 -5.5228 2.00000 9 -5.5228 2.00000 10 -5.5198 2.00000 11 -5.5198 2.00000 12 -5.4020 2.00000 13 -5.4020 2.00000 14 -5.3614 2.00000 15 -5.3614 2.00000 16 -5.1558 2.00000 17 -5.1557 2.00000 18 -5.1131 2.00000 19 -5.1131 2.00000 20 -4.4508 2.00000 21 -4.4508 2.00000 22 -4.4482 2.00000 23 -4.4482 2.00000 24 -4.3996 2.00000 25 -4.3996 2.00000 26 -4.3986 2.00000 27 -4.3986 2.00000 28 -4.3552 2.00000 29 -4.3552 2.00000 30 -3.9665 2.00000 31 -3.9520 2.00000 32 -3.9370 2.00000 33 -3.8058 2.00000 34 -3.4410 2.00000 35 -3.4410 2.00000 36 -3.4241 2.00000 37 -3.4186 2.00000 38 -3.4132 2.00000 39 -3.3770 2.00000 40 -3.3769 2.00000 41 -3.2874 2.00000 42 -3.2874 2.00000 43 -3.1783 2.00000 44 -3.1721 2.00000 45 -3.1657 2.00000 46 -3.1549 2.00000 47 -3.1549 2.00000 48 -2.9613 2.00000 49 -2.9613 2.00000 50 -2.9011 2.00000 51 -2.9011 2.00000 52 -2.7427 2.00000 53 -2.7427 2.00000 54 -2.4747 2.00000 55 -2.4747 2.00000 56 -2.4682 2.00000 57 -2.4682 2.00000 58 -2.4641 2.00000 59 -2.4419 2.00000 60 -2.4356 2.00000 61 -2.4356 2.00000 62 -2.4197 2.00000 63 -2.1365 2.00000 64 -2.1365 2.00000 65 -0.4851 2.00000 66 -0.4381 2.00000 67 -0.4196 2.00000 68 -0.4013 2.00000 69 -0.1444 2.00000 70 -0.1257 2.00000 71 -0.1073 2.00000 72 0.2193 2.00000 73 0.2193 2.00000 74 0.2212 2.00000 75 0.2212 2.00000 76 0.4197 2.00000 77 0.4197 2.00000 78 0.5124 2.00000 79 0.5124 2.00000 80 0.8430 2.00000 81 0.8430 2.00000 82 0.8481 2.00000 83 0.8481 2.00000 84 0.8491 2.00000 85 0.8491 2.00000 86 0.9804 2.00000 87 0.9804 2.00000 88 1.0575 2.00000 89 1.0754 2.00000 90 1.0929 2.00000 91 1.2387 2.00000 92 1.2387 2.00000 93 1.2671 2.00000 94 1.2671 2.00000 95 1.4559 2.00000 96 1.4845 2.00000 97 1.5127 2.00000 98 1.6414 2.00000 99 1.6414 2.00000 100 1.8182 2.00000 101 1.8182 2.00000 102 1.8377 2.00000 103 1.8377 2.00000 104 2.1932 2.00000 105 2.1932 2.00000 106 2.2098 2.00000 107 2.2098 2.00000 108 2.2262 2.00000 109 2.2262 2.00000 110 2.2972 2.00000 111 2.2972 2.00000 112 2.5040 2.00000 113 2.5040 2.00000 114 2.6286 2.00000 115 2.6286 2.00000 116 2.6548 2.00000 117 2.6548 2.00000 118 2.7859 2.00000 119 2.7859 2.00000 120 2.8104 2.00000 121 2.8105 2.00000 122 2.9598 2.00000 123 2.9598 2.00000 124 3.1681 2.00000 125 3.1681 2.00000 126 3.1758 2.00000 127 3.2083 2.00000 128 3.2413 2.00000 129 3.4798 2.00000 130 3.4798 2.00000 131 3.4938 2.00000 132 3.4938 2.00000 133 3.5038 2.00000 134 3.5038 2.00000 135 3.5692 2.00000 136 3.5692 2.00000 137 3.5955 2.00000 138 3.5955 2.00000 139 3.6068 2.00000 140 3.6068 2.00000 141 3.6310 2.00000 142 3.6310 2.00000 143 3.7108 2.00000 144 3.7499 2.00000 145 3.8859 2.00000 146 3.8859 2.00000 147 3.9907 2.00000 148 4.0116 2.00000 149 4.0328 2.00000 150 4.0966 2.00000 151 4.0966 2.00000 152 4.4001 2.00000 153 4.4001 2.00000 154 4.4489 2.00000 155 4.4489 2.00000 156 4.5225 2.00000 157 4.5225 2.00000 158 4.5300 2.00000 159 4.5300 2.00000 160 4.7936 2.00000 161 4.7936 2.00000 162 4.8364 2.00000 163 4.8364 2.00000 164 4.8406 2.00000 165 4.8442 2.00000 166 4.8469 2.00000 167 4.8840 2.00000 168 4.8840 2.00000 169 4.9406 2.00000 170 4.9406 2.00000 171 4.9887 2.00000 172 4.9887 2.00000 173 5.0297 2.00000 174 5.0297 2.00000 175 5.1584 2.00000 176 5.1584 2.00000 177 5.3138 2.00000 178 5.3138 2.00000 179 5.3681 2.00000 180 5.3681 2.00000 181 5.3780 2.00000 182 5.3780 2.00000 183 5.4358 2.00000 184 5.4358 2.00000 185 5.4386 2.00000 186 5.4386 2.00000 187 5.4565 2.00000 188 5.4565 2.00000 189 5.4978 2.00000 190 5.4978 2.00000 191 5.5012 2.00000 192 5.5012 2.00000 193 5.6450 2.00000 194 5.6450 2.00000 195 5.6947 2.00000 196 5.7012 2.00000 197 5.7033 2.00000 198 5.7033 2.00000 199 5.7083 2.00000 200 5.7279 2.00000 201 5.7293 2.00000 202 5.7311 2.00000 203 5.7413 2.00000 204 5.7413 2.00000 205 5.7557 2.00000 206 5.7557 2.00000 207 5.8522 2.00000 208 5.8672 2.00000 209 5.8842 2.00000 210 5.9403 2.00000 211 5.9403 2.00000 212 5.9667 2.00000 213 5.9667 2.00000 214 6.1096 2.00000 215 6.1096 2.00000 216 6.1104 2.00000 217 6.1105 2.00000 218 6.3581 2.00000 219 6.3581 2.00000 220 6.4210 2.00000 221 6.4210 2.00000 222 6.4613 2.00000 223 6.4614 2.00000 224 6.4706 2.00000 225 6.4952 2.00000 226 6.4952 2.00000 227 6.5062 2.00000 228 6.5062 2.00000 229 6.5077 2.00000 230 6.5440 2.00000 231 6.7388 2.00000 232 6.7388 2.00000 233 6.7883 2.00000 234 6.7883 2.00000 235 6.8617 2.00000 236 6.8617 2.00000 237 6.8770 2.00000 238 6.9101 2.00000 239 6.9573 2.00000 240 6.9593 2.00000 241 6.9607 2.00000 242 7.2249 2.00000 243 7.2249 2.00000 244 7.2484 2.00000 245 7.2484 2.00000 246 7.3529 2.00000 247 7.3546 2.00000 248 7.4876 2.00000 249 7.5057 2.00000 250 7.5308 2.00000 251 7.5308 2.00000 252 7.5561 2.00000 253 7.5561 2.00000 254 8.0283 2.00000 255 8.0695 2.00000 256 8.0923 2.00000 257 10.2575 0.00000 258 10.3001 0.00000 259 10.3423 0.00000 260 10.4092 0.00000 261 10.4238 0.00000 262 10.4373 0.00000 263 11.7197 0.00000 264 11.7197 0.00000 265 11.7602 0.00000 266 11.7602 0.00000 267 11.8399 0.00000 268 11.8399 0.00000 269 11.9560 0.00000 270 11.9560 0.00000 271 12.0476 0.00000 272 12.0476 0.00000 273 12.1666 0.00000 274 12.1666 0.00000 275 12.2624 0.00000 276 12.2735 0.00000 277 12.2848 0.00000 278 12.3095 0.00000 279 12.3095 0.00000 280 12.3244 0.00000 281 12.3244 0.00000 282 12.3546 0.00000 283 12.3546 0.00000 284 12.5774 0.00000 285 12.5774 0.00000 286 12.7604 0.00000 287 12.7667 0.00000 288 12.7718 0.00000 289 12.8732 0.00000 290 12.8732 0.00000 291 12.9722 0.00000 292 12.9722 0.00000 293 13.0856 0.00000 294 13.1084 0.00000 295 13.1084 0.00000 296 13.1795 0.00000 297 13.1795 0.00000 298 13.3044 0.00000 299 13.3044 0.00000 300 13.3153 0.00000 301 13.3153 0.00000 302 13.3205 0.00000 303 13.3355 0.00000 304 13.3490 0.00000 305 13.5907 0.00000 306 13.5907 0.00000 307 13.6658 0.00000 308 13.6678 0.00000 309 13.6678 0.00000 310 13.6755 0.00000 311 13.6755 0.00000 312 13.8114 0.00000 313 13.8290 0.00000 314 13.8469 0.00000 315 13.8749 0.00000 316 13.8749 0.00000 317 13.8938 0.00000 318 13.8938 0.00000 319 14.1667 0.00000 320 14.1667 0.00000 321 14.2546 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -7.2477 2.00000 2 -6.9798 2.00000 3 -6.1936 2.00000 4 -6.1930 2.00000 5 -6.0822 2.00000 6 -6.0458 2.00000 7 -5.9380 2.00000 8 -5.9373 2.00000 9 -5.9365 2.00000 10 -5.8239 2.00000 11 -5.7861 2.00000 12 -5.1951 2.00000 13 -5.0744 2.00000 14 -5.0737 2.00000 15 -5.0308 2.00000 16 -5.0306 2.00000 17 -4.9724 2.00000 18 -4.9664 2.00000 19 -4.8339 2.00000 20 -4.8331 2.00000 21 -4.8324 2.00000 22 -4.7879 2.00000 23 -4.7877 2.00000 24 -4.7875 2.00000 25 -4.3549 2.00000 26 -4.3411 2.00000 27 -4.1529 2.00000 28 -4.0993 2.00000 29 -3.9691 2.00000 30 -3.9653 2.00000 31 -3.9054 2.00000 32 -3.9029 2.00000 33 -3.8744 2.00000 34 -3.7298 2.00000 35 -3.6464 2.00000 36 -3.5263 2.00000 37 -3.5244 2.00000 38 -3.5080 2.00000 39 -3.5068 2.00000 40 -3.4138 2.00000 41 -3.4062 2.00000 42 -3.3517 2.00000 43 -3.1628 2.00000 44 -3.1135 2.00000 45 -2.9519 2.00000 46 -2.9154 2.00000 47 -2.8981 2.00000 48 -2.8971 2.00000 49 -2.8743 2.00000 50 -2.8107 2.00000 51 -2.7199 2.00000 52 -2.7185 2.00000 53 -2.7171 2.00000 54 -2.7117 2.00000 55 -2.7048 2.00000 56 -2.6245 2.00000 57 -2.4172 2.00000 58 -2.3762 2.00000 59 -2.3601 2.00000 60 -2.3552 2.00000 61 -2.3213 2.00000 62 -2.3058 2.00000 63 -2.2912 2.00000 64 -2.2751 2.00000 65 -0.4026 2.00000 66 -0.3396 2.00000 67 -0.1610 2.00000 68 -0.1102 2.00000 69 -0.1093 2.00000 70 -0.0750 2.00000 71 -0.0465 2.00000 72 0.1812 2.00000 73 0.2096 2.00000 74 0.2423 2.00000 75 0.4184 2.00000 76 0.4325 2.00000 77 0.4880 2.00000 78 0.4880 2.00000 79 0.5442 2.00000 80 0.5580 2.00000 81 0.6711 2.00000 82 0.6716 2.00000 83 0.6721 2.00000 84 0.8120 2.00000 85 0.8192 2.00000 86 0.8487 2.00000 87 0.9292 2.00000 88 0.9370 2.00000 89 0.9669 2.00000 90 0.9685 2.00000 91 0.9772 2.00000 92 1.0313 2.00000 93 1.1471 2.00000 94 1.3346 2.00000 95 1.3512 2.00000 96 1.3595 2.00000 97 1.5088 2.00000 98 1.5133 2.00000 99 1.6672 2.00000 100 1.8001 2.00000 101 1.9120 2.00000 102 1.9385 2.00000 103 1.9530 2.00000 104 1.9996 2.00000 105 2.0320 2.00000 106 2.0496 2.00000 107 2.2207 2.00000 108 2.4069 2.00000 109 2.4303 2.00000 110 2.4396 2.00000 111 2.5256 2.00000 112 2.6441 2.00000 113 2.6485 2.00000 114 2.6534 2.00000 115 2.8129 2.00000 116 2.8139 2.00000 117 2.8162 2.00000 118 2.8415 2.00000 119 2.8798 2.00000 120 2.8903 2.00000 121 2.8947 2.00000 122 2.8959 2.00000 123 2.9110 2.00000 124 3.0395 2.00000 125 3.0517 2.00000 126 3.0631 2.00000 127 3.1069 2.00000 128 3.1151 2.00000 129 3.1219 2.00000 130 3.1376 2.00000 131 3.2638 2.00000 132 3.4212 2.00000 133 3.4241 2.00000 134 3.4257 2.00000 135 3.6574 2.00000 136 3.7187 2.00000 137 3.7398 2.00000 138 3.7469 2.00000 139 3.7481 2.00000 140 3.7681 2.00000 141 3.7803 2.00000 142 3.8012 2.00000 143 3.8156 2.00000 144 3.8504 2.00000 145 3.9405 2.00000 146 4.1149 2.00000 147 4.1333 2.00000 148 4.1531 2.00000 149 4.1730 2.00000 150 4.1907 2.00000 151 4.2401 2.00000 152 4.2571 2.00000 153 4.3374 2.00000 154 4.3860 2.00000 155 4.3870 2.00000 156 4.5465 2.00000 157 4.5510 2.00000 158 4.6263 2.00000 159 4.6492 2.00000 160 4.6986 2.00000 161 4.7016 2.00000 162 4.7046 2.00000 163 4.7611 2.00000 164 4.7681 2.00000 165 4.7719 2.00000 166 4.8060 2.00000 167 4.9078 2.00000 168 5.0528 2.00000 169 5.0544 2.00000 170 5.1084 2.00000 171 5.1852 2.00000 172 5.1863 2.00000 173 5.1987 2.00000 174 5.2032 2.00000 175 5.2058 2.00000 176 5.2084 2.00000 177 5.2205 2.00000 178 5.2290 2.00000 179 5.2387 2.00000 180 5.2396 2.00000 181 5.2521 2.00000 182 5.2940 2.00000 183 5.3038 2.00000 184 5.3164 2.00000 185 5.3166 2.00000 186 5.3836 2.00000 187 5.3927 2.00000 188 5.4416 2.00000 189 5.5200 2.00000 190 5.5231 2.00000 191 5.5395 2.00000 192 5.5472 2.00000 193 5.5566 2.00000 194 5.5913 2.00000 195 5.5927 2.00000 196 5.5938 2.00000 197 5.6331 2.00000 198 5.6338 2.00000 199 5.6393 2.00000 200 5.6487 2.00000 201 5.7324 2.00000 202 5.8003 2.00000 203 5.8688 2.00000 204 5.8796 2.00000 205 5.8807 2.00000 206 5.9274 2.00000 207 5.9391 2.00000 208 5.9519 2.00000 209 5.9815 2.00000 210 5.9942 2.00000 211 6.0051 2.00000 212 6.0154 2.00000 213 6.0887 2.00000 214 6.1684 2.00000 215 6.1695 2.00000 216 6.2402 2.00000 217 6.2523 2.00000 218 6.2626 2.00000 219 6.3383 2.00000 220 6.3915 2.00000 221 6.4128 2.00000 222 6.4294 2.00000 223 6.4338 2.00000 224 6.4563 2.00000 225 6.4728 2.00000 226 6.5118 2.00000 227 6.5176 2.00000 228 6.5194 2.00000 229 6.5269 2.00000 230 6.5364 2.00000 231 6.5574 2.00000 232 6.5597 2.00000 233 6.5961 2.00000 234 6.6671 2.00000 235 6.6947 2.00000 236 6.7016 2.00000 237 6.8362 2.00000 238 6.8807 2.00000 239 6.8851 2.00000 240 6.9810 2.00000 241 7.1227 2.00000 242 7.1233 2.00000 243 7.1497 2.00000 244 7.1664 2.00000 245 7.1702 2.00000 246 7.1758 2.00000 247 7.2144 2.00000 248 7.2650 2.00000 249 7.2976 2.00000 250 7.3071 2.00000 251 7.3247 2.00000 252 7.7393 2.00000 253 7.7737 2.00000 254 7.8139 2.00000 255 7.9692 2.00000 256 8.0194 2.00000 257 10.4930 0.00000 258 10.5766 0.00000 259 10.6265 0.00000 260 10.6793 0.00000 261 10.7024 0.00000 262 11.0107 0.00000 263 11.1152 0.00000 264 11.2033 0.00000 265 11.2129 0.00000 266 11.3883 0.00000 267 11.4064 0.00000 268 11.8000 0.00000 269 12.0140 0.00000 270 12.0396 0.00000 271 12.0647 0.00000 272 12.0839 0.00000 273 12.2301 0.00000 274 12.3380 0.00000 275 12.3448 0.00000 276 12.4253 0.00000 277 12.4449 0.00000 278 12.6213 0.00000 279 12.6300 0.00000 280 12.7222 0.00000 281 12.7504 0.00000 282 12.7810 0.00000 283 12.7883 0.00000 284 12.8728 0.00000 285 12.8783 0.00000 286 12.8994 0.00000 287 12.9111 0.00000 288 12.9723 0.00000 289 12.9732 0.00000 290 12.9733 0.00000 291 12.9755 0.00000 292 12.9975 0.00000 293 13.0428 0.00000 294 13.0521 0.00000 295 13.0847 0.00000 296 13.2135 0.00000 297 13.3427 0.00000 298 13.3511 0.00000 299 13.3545 0.00000 300 13.3581 0.00000 301 13.3901 0.00000 302 13.4070 0.00000 303 13.4506 0.00000 304 13.4676 0.00000 305 13.5039 0.00000 306 13.5177 0.00000 307 13.6347 0.00000 308 13.6423 0.00000 309 13.6518 0.00000 310 13.6652 0.00000 311 13.6683 0.00000 312 13.6927 0.00000 313 13.7659 0.00000 314 13.7765 0.00000 315 13.7933 0.00000 316 13.9459 0.00000 317 14.0594 0.00000 318 14.0631 0.00000 319 14.0778 0.00000 320 14.1225 0.00000 321 14.1725 0.00000 k-point 3 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -7.2178 2.00000 2 -6.8615 2.00000 3 -6.4239 2.00000 4 -6.4230 2.00000 5 -6.0807 2.00000 6 -6.0789 2.00000 7 -6.0534 2.00000 8 -6.0168 2.00000 9 -5.7104 2.00000 10 -5.6719 2.00000 11 -5.4977 2.00000 12 -5.2924 2.00000 13 -5.2915 2.00000 14 -5.2506 2.00000 15 -5.2504 2.00000 16 -4.9685 2.00000 17 -4.9668 2.00000 18 -4.9234 2.00000 19 -4.9229 2.00000 20 -4.7799 2.00000 21 -4.7751 2.00000 22 -4.5895 2.00000 23 -4.4316 2.00000 24 -4.3792 2.00000 25 -4.2837 2.00000 26 -4.2766 2.00000 27 -4.0986 2.00000 28 -4.0807 2.00000 29 -3.9242 2.00000 30 -3.9172 2.00000 31 -3.7904 2.00000 32 -3.7870 2.00000 33 -3.7302 2.00000 34 -3.7285 2.00000 35 -3.7047 2.00000 36 -3.6819 2.00000 37 -3.5931 2.00000 38 -3.4123 2.00000 39 -3.4105 2.00000 40 -3.4097 2.00000 41 -3.3855 2.00000 42 -3.3844 2.00000 43 -3.3336 2.00000 44 -3.3304 2.00000 45 -3.2347 2.00000 46 -3.2256 2.00000 47 -3.1267 2.00000 48 -3.1236 2.00000 49 -3.0680 2.00000 50 -3.0666 2.00000 51 -3.0580 2.00000 52 -3.0555 2.00000 53 -2.8214 2.00000 54 -2.8182 2.00000 55 -2.4775 2.00000 56 -2.3874 2.00000 57 -2.3499 2.00000 58 -2.3055 2.00000 59 -2.2204 2.00000 60 -2.2189 2.00000 61 -2.2028 2.00000 62 -2.2008 2.00000 63 -2.1822 2.00000 64 -2.1701 2.00000 65 -0.3754 2.00000 66 -0.2126 2.00000 67 -0.1763 2.00000 68 -0.0568 2.00000 69 0.0793 2.00000 70 0.0883 2.00000 71 0.1223 2.00000 72 0.3107 2.00000 73 0.3108 2.00000 74 0.3412 2.00000 75 0.3764 2.00000 76 0.4295 2.00000 77 0.5292 2.00000 78 0.5393 2.00000 79 0.5591 2.00000 80 0.5602 2.00000 81 0.6375 2.00000 82 0.6654 2.00000 83 0.7328 2.00000 84 0.8551 2.00000 85 0.8788 2.00000 86 0.9473 2.00000 87 0.9503 2.00000 88 0.9656 2.00000 89 1.0097 2.00000 90 1.0129 2.00000 91 1.0941 2.00000 92 1.1059 2.00000 93 1.1380 2.00000 94 1.1552 2.00000 95 1.2004 2.00000 96 1.2079 2.00000 97 1.4565 2.00000 98 1.5457 2.00000 99 1.5844 2.00000 100 1.7914 2.00000 101 1.8187 2.00000 102 1.8881 2.00000 103 1.9045 2.00000 104 1.9409 2.00000 105 2.1921 2.00000 106 2.1985 2.00000 107 2.3116 2.00000 108 2.4452 2.00000 109 2.4488 2.00000 110 2.4690 2.00000 111 2.5107 2.00000 112 2.5165 2.00000 113 2.5846 2.00000 114 2.6059 2.00000 115 2.6404 2.00000 116 2.7154 2.00000 117 2.7266 2.00000 118 2.7268 2.00000 119 2.7425 2.00000 120 2.8418 2.00000 121 2.8522 2.00000 122 2.8554 2.00000 123 2.8816 2.00000 124 3.0281 2.00000 125 3.0673 2.00000 126 3.1369 2.00000 127 3.1570 2.00000 128 3.1704 2.00000 129 3.2046 2.00000 130 3.3983 2.00000 131 3.4182 2.00000 132 3.4240 2.00000 133 3.4312 2.00000 134 3.4323 2.00000 135 3.4438 2.00000 136 3.4720 2.00000 137 3.5126 2.00000 138 3.5879 2.00000 139 3.7216 2.00000 140 3.7475 2.00000 141 3.7658 2.00000 142 3.7857 2.00000 143 3.7885 2.00000 144 3.8060 2.00000 145 3.8305 2.00000 146 3.8765 2.00000 147 3.8860 2.00000 148 3.9021 2.00000 149 4.0226 2.00000 150 4.0486 2.00000 151 4.1230 2.00000 152 4.1299 2.00000 153 4.3845 2.00000 154 4.3872 2.00000 155 4.4117 2.00000 156 4.4231 2.00000 157 4.4907 2.00000 158 4.4956 2.00000 159 4.5826 2.00000 160 4.6339 2.00000 161 4.6584 2.00000 162 4.7412 2.00000 163 4.7630 2.00000 164 4.7983 2.00000 165 4.9388 2.00000 166 4.9778 2.00000 167 4.9787 2.00000 168 4.9888 2.00000 169 4.9931 2.00000 170 5.0249 2.00000 171 5.1100 2.00000 172 5.1243 2.00000 173 5.1300 2.00000 174 5.1411 2.00000 175 5.2153 2.00000 176 5.2486 2.00000 177 5.2489 2.00000 178 5.3236 2.00000 179 5.3413 2.00000 180 5.3530 2.00000 181 5.3544 2.00000 182 5.3791 2.00000 183 5.4005 2.00000 184 5.4175 2.00000 185 5.4191 2.00000 186 5.4474 2.00000 187 5.4659 2.00000 188 5.4707 2.00000 189 5.5056 2.00000 190 5.5099 2.00000 191 5.5203 2.00000 192 5.5283 2.00000 193 5.6238 2.00000 194 5.6288 2.00000 195 5.6555 2.00000 196 5.7144 2.00000 197 5.7371 2.00000 198 5.7559 2.00000 199 5.7882 2.00000 200 5.8031 2.00000 201 5.8168 2.00000 202 5.8229 2.00000 203 5.8289 2.00000 204 5.9561 2.00000 205 5.9604 2.00000 206 6.0397 2.00000 207 6.0534 2.00000 208 6.0653 2.00000 209 6.0716 2.00000 210 6.1059 2.00000 211 6.1089 2.00000 212 6.1648 2.00000 213 6.1703 2.00000 214 6.1725 2.00000 215 6.1915 2.00000 216 6.2139 2.00000 217 6.2153 2.00000 218 6.2385 2.00000 219 6.2419 2.00000 220 6.2510 2.00000 221 6.2775 2.00000 222 6.2813 2.00000 223 6.3267 2.00000 224 6.3882 2.00000 225 6.4013 2.00000 226 6.4028 2.00000 227 6.4554 2.00000 228 6.4888 2.00000 229 6.5205 2.00000 230 6.5242 2.00000 231 6.5373 2.00000 232 6.5403 2.00000 233 6.5464 2.00000 234 6.6657 2.00000 235 6.7171 2.00000 236 6.8116 2.00000 237 6.8582 2.00000 238 6.9197 2.00000 239 6.9576 2.00000 240 7.0314 2.00000 241 7.1009 2.00000 242 7.1625 2.00000 243 7.2179 2.00000 244 7.2369 2.00000 245 7.3240 2.00000 246 7.3511 2.00000 247 7.3536 2.00000 248 7.3793 2.00000 249 7.4054 2.00000 250 7.5146 2.00000 251 7.5169 2.00000 252 7.6219 2.00000 253 7.6944 2.00000 254 7.8311 2.00000 255 7.9467 2.00000 256 8.0274 2.00000 257 10.5375 0.00000 258 10.6240 0.00000 259 10.6404 0.00000 260 10.7363 0.00000 261 11.0403 0.00000 262 11.0652 0.00000 263 11.0695 0.00000 264 11.3130 0.00000 265 11.3274 0.00000 266 11.4309 0.00000 267 11.6812 0.00000 268 11.7059 0.00000 269 11.7614 0.00000 270 11.7700 0.00000 271 11.7722 0.00000 272 11.8525 0.00000 273 12.1321 0.00000 274 12.1795 0.00000 275 12.1917 0.00000 276 12.1980 0.00000 277 12.2121 0.00000 278 12.2218 0.00000 279 12.3096 0.00000 280 12.3557 0.00000 281 12.4241 0.00000 282 12.5871 0.00000 283 12.7036 0.00000 284 12.7297 0.00000 285 12.7417 0.00000 286 12.7422 0.00000 287 12.8159 0.00000 288 12.8279 0.00000 289 12.8320 0.00000 290 12.8571 0.00000 291 12.8583 0.00000 292 12.8708 0.00000 293 12.8808 0.00000 294 12.9095 0.00000 295 12.9152 0.00000 296 13.0825 0.00000 297 13.0848 0.00000 298 13.1129 0.00000 299 13.1272 0.00000 300 13.1416 0.00000 301 13.3238 0.00000 302 13.3734 0.00000 303 13.3900 0.00000 304 13.4342 0.00000 305 13.5000 0.00000 306 13.5070 0.00000 307 13.5301 0.00000 308 13.5467 0.00000 309 13.7642 0.00000 310 13.8724 0.00000 311 13.9392 0.00000 312 13.9462 0.00000 313 13.9513 0.00000 314 13.9777 0.00000 315 13.9953 0.00000 316 14.0188 0.00000 317 14.0925 0.00000 318 14.1030 0.00000 319 14.2019 0.00000 320 14.4117 0.00000 321 14.5826 0.00000 k-point 4 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -7.1284 2.00000 2 -6.8613 2.00000 3 -6.7730 2.00000 4 -6.5107 2.00000 5 -5.9671 2.00000 6 -5.9300 2.00000 7 -5.8269 2.00000 8 -5.7101 2.00000 9 -5.6718 2.00000 10 -5.6254 2.00000 11 -5.5865 2.00000 12 -5.4960 2.00000 13 -5.4152 2.00000 14 -5.3749 2.00000 15 -5.3337 2.00000 16 -5.1684 2.00000 17 -5.0923 2.00000 18 -4.8030 2.00000 19 -4.7313 2.00000 20 -4.6838 2.00000 21 -4.5101 2.00000 22 -4.4303 2.00000 23 -4.3786 2.00000 24 -4.3553 2.00000 25 -4.3023 2.00000 26 -4.2853 2.00000 27 -4.2817 2.00000 28 -4.1306 2.00000 29 -4.0766 2.00000 30 -4.0673 2.00000 31 -4.0104 2.00000 32 -3.8364 2.00000 33 -3.8277 2.00000 34 -3.7636 2.00000 35 -3.6296 2.00000 36 -3.6113 2.00000 37 -3.5567 2.00000 38 -3.5248 2.00000 39 -3.5050 2.00000 40 -3.4130 2.00000 41 -3.4117 2.00000 42 -3.4108 2.00000 43 -3.3395 2.00000 44 -3.3343 2.00000 45 -3.3328 2.00000 46 -3.2745 2.00000 47 -3.1321 2.00000 48 -3.0671 2.00000 49 -3.0297 2.00000 50 -2.9161 2.00000 51 -2.8758 2.00000 52 -2.8244 2.00000 53 -2.6502 2.00000 54 -2.4814 2.00000 55 -2.4275 2.00000 56 -2.4020 2.00000 57 -2.3779 2.00000 58 -2.3505 2.00000 59 -2.3042 2.00000 60 -2.2957 2.00000 61 -2.2761 2.00000 62 -2.2757 2.00000 63 -2.2071 2.00000 64 -2.1972 2.00000 65 -0.2943 2.00000 66 -0.1865 2.00000 67 -0.0566 2.00000 68 0.0206 2.00000 69 0.0637 2.00000 70 0.0694 2.00000 71 0.1538 2.00000 72 0.2423 2.00000 73 0.2888 2.00000 74 0.3208 2.00000 75 0.3416 2.00000 76 0.3590 2.00000 77 0.3866 2.00000 78 0.4898 2.00000 79 0.5974 2.00000 80 0.6544 2.00000 81 0.6683 2.00000 82 0.6994 2.00000 83 0.7133 2.00000 84 0.7310 2.00000 85 0.7820 2.00000 86 0.7898 2.00000 87 0.9198 2.00000 88 1.0194 2.00000 89 1.1191 2.00000 90 1.1514 2.00000 91 1.1594 2.00000 92 1.1784 2.00000 93 1.1901 2.00000 94 1.2592 2.00000 95 1.3505 2.00000 96 1.4647 2.00000 97 1.4953 2.00000 98 1.5344 2.00000 99 1.5993 2.00000 100 1.6055 2.00000 101 1.6229 2.00000 102 1.7403 2.00000 103 1.8748 2.00000 104 1.8761 2.00000 105 1.9115 2.00000 106 2.1183 2.00000 107 2.1850 2.00000 108 2.1884 2.00000 109 2.3105 2.00000 110 2.3649 2.00000 111 2.4393 2.00000 112 2.4599 2.00000 113 2.4751 2.00000 114 2.4853 2.00000 115 2.5320 2.00000 116 2.5480 2.00000 117 2.5736 2.00000 118 2.6509 2.00000 119 2.6934 2.00000 120 2.7025 2.00000 121 2.8450 2.00000 122 2.8519 2.00000 123 2.8962 2.00000 124 2.9648 2.00000 125 3.0525 2.00000 126 3.1103 2.00000 127 3.2600 2.00000 128 3.3938 2.00000 129 3.4353 2.00000 130 3.4360 2.00000 131 3.4745 2.00000 132 3.5703 2.00000 133 3.5832 2.00000 134 3.6880 2.00000 135 3.6941 2.00000 136 3.7233 2.00000 137 3.7358 2.00000 138 3.7573 2.00000 139 3.7642 2.00000 140 3.7653 2.00000 141 3.7702 2.00000 142 3.7809 2.00000 143 3.8088 2.00000 144 3.8483 2.00000 145 3.8743 2.00000 146 3.8819 2.00000 147 3.9438 2.00000 148 3.9686 2.00000 149 4.0223 2.00000 150 4.0703 2.00000 151 4.2438 2.00000 152 4.3591 2.00000 153 4.3910 2.00000 154 4.4134 2.00000 155 4.4192 2.00000 156 4.5053 2.00000 157 4.5672 2.00000 158 4.6375 2.00000 159 4.6466 2.00000 160 4.6622 2.00000 161 4.6894 2.00000 162 4.7733 2.00000 163 4.7840 2.00000 164 4.8735 2.00000 165 4.9439 2.00000 166 4.9650 2.00000 167 4.9741 2.00000 168 4.9947 2.00000 169 4.9956 2.00000 170 5.0115 2.00000 171 5.0523 2.00000 172 5.0924 2.00000 173 5.1221 2.00000 174 5.1231 2.00000 175 5.1271 2.00000 176 5.2024 2.00000 177 5.2187 2.00000 178 5.2366 2.00000 179 5.2507 2.00000 180 5.2514 2.00000 181 5.3951 2.00000 182 5.3985 2.00000 183 5.4163 2.00000 184 5.4217 2.00000 185 5.4454 2.00000 186 5.4486 2.00000 187 5.4566 2.00000 188 5.4800 2.00000 189 5.5382 2.00000 190 5.6213 2.00000 191 5.6228 2.00000 192 5.6259 2.00000 193 5.6628 2.00000 194 5.6864 2.00000 195 5.7168 2.00000 196 5.7279 2.00000 197 5.7710 2.00000 198 5.8052 2.00000 199 5.8079 2.00000 200 5.8425 2.00000 201 5.8486 2.00000 202 5.8490 2.00000 203 5.8864 2.00000 204 5.8913 2.00000 205 5.9461 2.00000 206 5.9589 2.00000 207 5.9753 2.00000 208 5.9755 2.00000 209 5.9820 2.00000 210 6.0468 2.00000 211 6.0600 2.00000 212 6.0707 2.00000 213 6.1040 2.00000 214 6.1062 2.00000 215 6.1690 2.00000 216 6.1770 2.00000 217 6.2012 2.00000 218 6.2156 2.00000 219 6.2252 2.00000 220 6.2781 2.00000 221 6.2920 2.00000 222 6.2921 2.00000 223 6.3242 2.00000 224 6.3295 2.00000 225 6.3308 2.00000 226 6.4212 2.00000 227 6.5275 2.00000 228 6.5320 2.00000 229 6.5416 2.00000 230 6.5521 2.00000 231 6.5573 2.00000 232 6.5791 2.00000 233 6.6023 2.00000 234 6.6197 2.00000 235 6.6789 2.00000 236 6.7277 2.00000 237 6.7446 2.00000 238 6.8278 2.00000 239 6.8629 2.00000 240 6.9226 2.00000 241 6.9561 2.00000 242 6.9870 2.00000 243 6.9909 2.00000 244 6.9933 2.00000 245 7.0272 2.00000 246 7.0945 2.00000 247 7.2383 2.00000 248 7.3551 2.00000 249 7.4749 2.00000 250 7.5349 2.00000 251 7.5443 2.00000 252 7.6757 2.00000 253 7.6824 2.00000 254 7.8292 2.00000 255 7.9026 2.00000 256 7.9350 2.00000 257 10.7347 0.00000 258 10.8730 0.00000 259 10.8871 0.00000 260 10.9859 0.00000 261 11.0597 0.00000 262 11.1885 0.00000 263 11.3224 0.00000 264 11.3389 0.00000 265 11.3744 0.00000 266 11.4377 0.00000 267 11.5289 0.00000 268 11.5431 0.00000 269 11.6246 0.00000 270 11.6884 0.00000 271 11.7745 0.00000 272 11.9279 0.00000 273 11.9384 0.00000 274 12.0256 0.00000 275 12.0901 0.00000 276 12.2037 0.00000 277 12.2185 0.00000 278 12.2445 0.00000 279 12.3125 0.00000 280 12.4963 0.00000 281 12.5853 0.00000 282 12.6095 0.00000 283 12.7120 0.00000 284 12.7815 0.00000 285 12.8115 0.00000 286 12.8158 0.00000 287 12.8535 0.00000 288 12.8656 0.00000 289 12.9425 0.00000 290 13.0346 0.00000 291 13.0628 0.00000 292 13.1016 0.00000 293 13.1601 0.00000 294 13.1728 0.00000 295 13.2280 0.00000 296 13.2465 0.00000 297 13.3341 0.00000 298 13.3740 0.00000 299 13.3850 0.00000 300 13.4985 0.00000 301 13.5105 0.00000 302 13.5125 0.00000 303 13.5354 0.00000 304 13.5733 0.00000 305 13.5924 0.00000 306 13.6708 0.00000 307 13.6802 0.00000 308 13.7135 0.00000 309 13.7256 0.00000 310 13.7739 0.00000 311 13.7857 0.00000 312 13.8087 0.00000 313 14.0266 0.00000 314 14.0329 0.00000 315 14.0591 0.00000 316 14.1066 0.00000 317 14.1117 0.00000 318 14.1316 0.00000 319 14.1655 0.00000 320 14.2651 0.00000 321 14.4098 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -7.1282 2.00000 2 -6.8618 2.00000 3 -6.7734 2.00000 4 -6.5098 2.00000 5 -5.9669 2.00000 6 -5.9300 2.00000 7 -5.8254 2.00000 8 -5.7106 2.00000 9 -5.6719 2.00000 10 -5.6258 2.00000 11 -5.5866 2.00000 12 -5.4993 2.00000 13 -5.4142 2.00000 14 -5.3739 2.00000 15 -5.3335 2.00000 16 -5.1708 2.00000 17 -5.0953 2.00000 18 -4.7960 2.00000 19 -4.7299 2.00000 20 -4.6834 2.00000 21 -4.5114 2.00000 22 -4.4330 2.00000 23 -4.3798 2.00000 24 -4.3545 2.00000 25 -4.3019 2.00000 26 -4.2785 2.00000 27 -4.2750 2.00000 28 -4.1325 2.00000 29 -4.0774 2.00000 30 -4.0695 2.00000 31 -4.0116 2.00000 32 -3.8533 2.00000 33 -3.8329 2.00000 34 -3.7603 2.00000 35 -3.6299 2.00000 36 -3.6118 2.00000 37 -3.5350 2.00000 38 -3.5255 2.00000 39 -3.5226 2.00000 40 -3.4103 2.00000 41 -3.4102 2.00000 42 -3.4090 2.00000 43 -3.3390 2.00000 44 -3.3313 2.00000 45 -3.3296 2.00000 46 -3.2679 2.00000 47 -3.1335 2.00000 48 -3.0779 2.00000 49 -3.0343 2.00000 50 -2.9182 2.00000 51 -2.8686 2.00000 52 -2.8302 2.00000 53 -2.6534 2.00000 54 -2.4734 2.00000 55 -2.4294 2.00000 56 -2.3836 2.00000 57 -2.3602 2.00000 58 -2.3454 2.00000 59 -2.2991 2.00000 60 -2.2956 2.00000 61 -2.2874 2.00000 62 -2.2733 2.00000 63 -2.2240 2.00000 64 -2.2142 2.00000 65 -0.2941 2.00000 66 -0.2229 2.00000 67 -0.0569 2.00000 68 0.0203 2.00000 69 0.0973 2.00000 70 0.1064 2.00000 71 0.1547 2.00000 72 0.2426 2.00000 73 0.2896 2.00000 74 0.3147 2.00000 75 0.3541 2.00000 76 0.3584 2.00000 77 0.3761 2.00000 78 0.4915 2.00000 79 0.6348 2.00000 80 0.6351 2.00000 81 0.6488 2.00000 82 0.6778 2.00000 83 0.7113 2.00000 84 0.7345 2.00000 85 0.7755 2.00000 86 0.7872 2.00000 87 0.9269 2.00000 88 1.0226 2.00000 89 1.1013 2.00000 90 1.1338 2.00000 91 1.1430 2.00000 92 1.1651 2.00000 93 1.2152 2.00000 94 1.2586 2.00000 95 1.3389 2.00000 96 1.4482 2.00000 97 1.4976 2.00000 98 1.5266 2.00000 99 1.5984 2.00000 100 1.6381 2.00000 101 1.6393 2.00000 102 1.7039 2.00000 103 1.8999 2.00000 104 1.9005 2.00000 105 1.9011 2.00000 106 2.1393 2.00000 107 2.2025 2.00000 108 2.2055 2.00000 109 2.3044 2.00000 110 2.3804 2.00000 111 2.4504 2.00000 112 2.4779 2.00000 113 2.4811 2.00000 114 2.4833 2.00000 115 2.5302 2.00000 116 2.5377 2.00000 117 2.5640 2.00000 118 2.6307 2.00000 119 2.6967 2.00000 120 2.7029 2.00000 121 2.8454 2.00000 122 2.8520 2.00000 123 2.8682 2.00000 124 2.9712 2.00000 125 3.0592 2.00000 126 3.0771 2.00000 127 3.2134 2.00000 128 3.4066 2.00000 129 3.4278 2.00000 130 3.4282 2.00000 131 3.4881 2.00000 132 3.5450 2.00000 133 3.5929 2.00000 134 3.6948 2.00000 135 3.7176 2.00000 136 3.7196 2.00000 137 3.7263 2.00000 138 3.7512 2.00000 139 3.7641 2.00000 140 3.7669 2.00000 141 3.7798 2.00000 142 3.7906 2.00000 143 3.8065 2.00000 144 3.8532 2.00000 145 3.9064 2.00000 146 3.9148 2.00000 147 3.9330 2.00000 148 3.9816 2.00000 149 3.9829 2.00000 150 4.0660 2.00000 151 4.2396 2.00000 152 4.3625 2.00000 153 4.3632 2.00000 154 4.4153 2.00000 155 4.4209 2.00000 156 4.4859 2.00000 157 4.5569 2.00000 158 4.6117 2.00000 159 4.6468 2.00000 160 4.6655 2.00000 161 4.7106 2.00000 162 4.7666 2.00000 163 4.8129 2.00000 164 4.8787 2.00000 165 4.9351 2.00000 166 4.9499 2.00000 167 4.9611 2.00000 168 4.9818 2.00000 169 5.0177 2.00000 170 5.0324 2.00000 171 5.0697 2.00000 172 5.1022 2.00000 173 5.1075 2.00000 174 5.1458 2.00000 175 5.1630 2.00000 176 5.2032 2.00000 177 5.2110 2.00000 178 5.2444 2.00000 179 5.2448 2.00000 180 5.2588 2.00000 181 5.3815 2.00000 182 5.3974 2.00000 183 5.4254 2.00000 184 5.4318 2.00000 185 5.4483 2.00000 186 5.4487 2.00000 187 5.4524 2.00000 188 5.4691 2.00000 189 5.5628 2.00000 190 5.6275 2.00000 191 5.6310 2.00000 192 5.6477 2.00000 193 5.6493 2.00000 194 5.7157 2.00000 195 5.7205 2.00000 196 5.7353 2.00000 197 5.7578 2.00000 198 5.8012 2.00000 199 5.8070 2.00000 200 5.8206 2.00000 201 5.8420 2.00000 202 5.8437 2.00000 203 5.8706 2.00000 204 5.8898 2.00000 205 5.9388 2.00000 206 5.9407 2.00000 207 5.9494 2.00000 208 5.9776 2.00000 209 5.9781 2.00000 210 6.0332 2.00000 211 6.0563 2.00000 212 6.0728 2.00000 213 6.1105 2.00000 214 6.1115 2.00000 215 6.1534 2.00000 216 6.1576 2.00000 217 6.1629 2.00000 218 6.1787 2.00000 219 6.2417 2.00000 220 6.2702 2.00000 221 6.2969 2.00000 222 6.3252 2.00000 223 6.3300 2.00000 224 6.3415 2.00000 225 6.3548 2.00000 226 6.4341 2.00000 227 6.4582 2.00000 228 6.5113 2.00000 229 6.5417 2.00000 230 6.5695 2.00000 231 6.5742 2.00000 232 6.5979 2.00000 233 6.6080 2.00000 234 6.6122 2.00000 235 6.7124 2.00000 236 6.7377 2.00000 237 6.7536 2.00000 238 6.8339 2.00000 239 6.8524 2.00000 240 6.9178 2.00000 241 6.9582 2.00000 242 6.9844 2.00000 243 6.9955 2.00000 244 7.0018 2.00000 245 7.0029 2.00000 246 7.1246 2.00000 247 7.2362 2.00000 248 7.3574 2.00000 249 7.4800 2.00000 250 7.4904 2.00000 251 7.5438 2.00000 252 7.7044 2.00000 253 7.7060 2.00000 254 7.8338 2.00000 255 7.8849 2.00000 256 7.9218 2.00000 257 10.7911 0.00000 258 10.8678 0.00000 259 10.8753 0.00000 260 10.8827 0.00000 261 11.0677 0.00000 262 11.1838 0.00000 263 11.2887 0.00000 264 11.3850 0.00000 265 11.4365 0.00000 266 11.5382 0.00000 267 11.5384 0.00000 268 11.5604 0.00000 269 11.5720 0.00000 270 11.6763 0.00000 271 11.6955 0.00000 272 11.9101 0.00000 273 11.9361 0.00000 274 12.0532 0.00000 275 12.1227 0.00000 276 12.1954 0.00000 277 12.2107 0.00000 278 12.2359 0.00000 279 12.2743 0.00000 280 12.4938 0.00000 281 12.5889 0.00000 282 12.6000 0.00000 283 12.6915 0.00000 284 12.7693 0.00000 285 12.8193 0.00000 286 12.8423 0.00000 287 12.8744 0.00000 288 12.8847 0.00000 289 12.9587 0.00000 290 13.0310 0.00000 291 13.0403 0.00000 292 13.0639 0.00000 293 13.1696 0.00000 294 13.2068 0.00000 295 13.2331 0.00000 296 13.2677 0.00000 297 13.3324 0.00000 298 13.3478 0.00000 299 13.4310 0.00000 300 13.4883 0.00000 301 13.5014 0.00000 302 13.5188 0.00000 303 13.5311 0.00000 304 13.5576 0.00000 305 13.5995 0.00000 306 13.6555 0.00000 307 13.6781 0.00000 308 13.7184 0.00000 309 13.7562 0.00000 310 13.8066 0.00000 311 13.8153 0.00000 312 13.8227 0.00000 313 13.8681 0.00000 314 13.9941 0.00000 315 14.0285 0.00000 316 14.0841 0.00000 317 14.0896 0.00000 318 14.2632 0.00000 319 14.2935 0.00000 320 14.2942 0.00000 321 14.4168 0.00000 k-point 6 : 0.0000 0.0000 0.3333 band No. band energies occupation 1 -7.2027 2.00000 2 -6.8025 2.00000 3 -6.4073 2.00000 4 -6.4073 2.00000 5 -6.1488 2.00000 6 -6.1488 2.00000 7 -6.0161 2.00000 8 -6.0161 2.00000 9 -5.7615 2.00000 10 -5.7615 2.00000 11 -5.3966 2.00000 12 -5.3966 2.00000 13 -5.3936 2.00000 14 -5.3936 2.00000 15 -5.2882 2.00000 16 -5.0238 2.00000 17 -5.0238 2.00000 18 -5.0212 2.00000 19 -5.0212 2.00000 20 -4.5477 2.00000 21 -4.5477 2.00000 22 -4.3405 2.00000 23 -4.3133 2.00000 24 -4.3133 2.00000 25 -4.2423 2.00000 26 -4.2423 2.00000 27 -3.9146 2.00000 28 -3.9146 2.00000 29 -3.8814 2.00000 30 -3.8684 2.00000 31 -3.8551 2.00000 32 -3.6557 2.00000 33 -3.6557 2.00000 34 -3.6557 2.00000 35 -3.6557 2.00000 36 -3.6498 2.00000 37 -3.6475 2.00000 38 -3.6475 2.00000 39 -3.6427 2.00000 40 -3.6356 2.00000 41 -3.4348 2.00000 42 -3.4348 2.00000 43 -3.2186 2.00000 44 -3.2186 2.00000 45 -3.0460 2.00000 46 -3.0460 2.00000 47 -2.9307 2.00000 48 -2.9223 2.00000 49 -2.9137 2.00000 50 -2.8694 2.00000 51 -2.8694 2.00000 52 -2.8660 2.00000 53 -2.8660 2.00000 54 -2.8191 2.00000 55 -2.8191 2.00000 56 -2.6278 2.00000 57 -2.6278 2.00000 58 -2.6211 2.00000 59 -2.6026 2.00000 60 -2.5841 2.00000 61 -2.4942 2.00000 62 -2.4942 2.00000 63 -2.3264 2.00000 64 -2.3264 2.00000 65 -0.2020 2.00000 66 -0.1820 2.00000 67 -0.1621 2.00000 68 0.0860 2.00000 69 0.0925 2.00000 70 0.0973 2.00000 71 0.2682 2.00000 72 0.4593 2.00000 73 0.4593 2.00000 74 0.6060 2.00000 75 0.6060 2.00000 76 0.7052 2.00000 77 0.7071 2.00000 78 0.7101 2.00000 79 0.7560 2.00000 80 0.7560 2.00000 81 0.8166 2.00000 82 0.8166 2.00000 83 0.8786 2.00000 84 0.8786 2.00000 85 1.0142 2.00000 86 1.0142 2.00000 87 1.0189 2.00000 88 1.0468 2.00000 89 1.0649 2.00000 90 1.0649 2.00000 91 1.0743 2.00000 92 1.0924 2.00000 93 1.0924 2.00000 94 1.1069 2.00000 95 1.1069 2.00000 96 1.2521 2.00000 97 1.2521 2.00000 98 1.4849 2.00000 99 1.4849 2.00000 100 1.5399 2.00000 101 1.5399 2.00000 102 1.5544 2.00000 103 1.5544 2.00000 104 1.8562 2.00000 105 1.9262 2.00000 106 1.9262 2.00000 107 2.1322 2.00000 108 2.1322 2.00000 109 2.2202 2.00000 110 2.2202 2.00000 111 2.4225 2.00000 112 2.4225 2.00000 113 2.4526 2.00000 114 2.4526 2.00000 115 2.4624 2.00000 116 2.4624 2.00000 117 2.7205 2.00000 118 2.7205 2.00000 119 3.1091 2.00000 120 3.1091 2.00000 121 3.1140 2.00000 122 3.1140 2.00000 123 3.1804 2.00000 124 3.1805 2.00000 125 3.1940 2.00000 126 3.1940 2.00000 127 3.2324 2.00000 128 3.2324 2.00000 129 3.2605 2.00000 130 3.2605 2.00000 131 3.2612 2.00000 132 3.2612 2.00000 133 3.3770 2.00000 134 3.3770 2.00000 135 3.7968 2.00000 136 3.8151 2.00000 137 3.8151 2.00000 138 3.8272 2.00000 139 3.8272 2.00000 140 3.8294 2.00000 141 3.8626 2.00000 142 3.9273 2.00000 143 3.9273 2.00000 144 4.1375 2.00000 145 4.1375 2.00000 146 4.1489 2.00000 147 4.1489 2.00000 148 4.1608 2.00000 149 4.1608 2.00000 150 4.2183 2.00000 151 4.2183 2.00000 152 4.2333 2.00000 153 4.2333 2.00000 154 4.2998 2.00000 155 4.2998 2.00000 156 4.3964 2.00000 157 4.3988 2.00000 158 4.4003 2.00000 159 4.4091 2.00000 160 4.4091 2.00000 161 4.5516 2.00000 162 4.5516 2.00000 163 4.6844 2.00000 164 4.6844 2.00000 165 4.6877 2.00000 166 4.6877 2.00000 167 4.6940 2.00000 168 4.6940 2.00000 169 4.8942 2.00000 170 4.8942 2.00000 171 4.9447 2.00000 172 4.9483 2.00000 173 4.9510 2.00000 174 4.9777 2.00000 175 4.9777 2.00000 176 4.9780 2.00000 177 4.9780 2.00000 178 5.0383 2.00000 179 5.0383 2.00000 180 5.0454 2.00000 181 5.0454 2.00000 182 5.2467 2.00000 183 5.2498 2.00000 184 5.2527 2.00000 185 5.2985 2.00000 186 5.2985 2.00000 187 5.4871 2.00000 188 5.4919 2.00000 189 5.4993 2.00000 190 5.5452 2.00000 191 5.5452 2.00000 192 5.5771 2.00000 193 5.5771 2.00000 194 5.6501 2.00000 195 5.7411 2.00000 196 5.7411 2.00000 197 5.7973 2.00000 198 5.7973 2.00000 199 5.8808 2.00000 200 5.8808 2.00000 201 5.9359 2.00000 202 5.9359 2.00000 203 5.9596 2.00000 204 5.9953 2.00000 205 6.0179 2.00000 206 6.0179 2.00000 207 6.0334 2.00000 208 6.1008 2.00000 209 6.1008 2.00000 210 6.1288 2.00000 211 6.1288 2.00000 212 6.2201 2.00000 213 6.2201 2.00000 214 6.2650 2.00000 215 6.2682 2.00000 216 6.2692 2.00000 217 6.2926 2.00000 218 6.2926 2.00000 219 6.3432 2.00000 220 6.3432 2.00000 221 6.3977 2.00000 222 6.3977 2.00000 223 6.5147 2.00000 224 6.5147 2.00000 225 6.5848 2.00000 226 6.5848 2.00000 227 6.6137 2.00000 228 6.6137 2.00000 229 6.6373 2.00000 230 6.6373 2.00000 231 6.7519 2.00000 232 6.7538 2.00000 233 6.7555 2.00000 234 6.9299 2.00000 235 6.9299 2.00000 236 6.9422 2.00000 237 6.9422 2.00000 238 6.9443 2.00000 239 6.9743 2.00000 240 6.9922 2.00000 241 6.9922 2.00000 242 7.1051 2.00000 243 7.1051 2.00000 244 7.1173 2.00000 245 7.1173 2.00000 246 7.1318 2.00000 247 7.1521 2.00000 248 7.2961 2.00000 249 7.3569 2.00000 250 7.3569 2.00000 251 7.4297 2.00000 252 7.4297 2.00000 253 7.7386 2.00000 254 7.7416 2.00000 255 7.9752 2.00000 256 7.9924 2.00000 257 10.5996 0.00000 258 10.6077 0.00000 259 10.6148 0.00000 260 10.6215 0.00000 261 10.6458 0.00000 262 10.6688 0.00000 263 11.5329 0.00000 264 11.5329 0.00000 265 11.5815 0.00000 266 11.5815 0.00000 267 11.8728 0.00000 268 11.8728 0.00000 269 11.9138 0.00000 270 11.9138 0.00000 271 12.0412 0.00000 272 12.0515 0.00000 273 12.0617 0.00000 274 12.1275 0.00000 275 12.1275 0.00000 276 12.1405 0.00000 277 12.1405 0.00000 278 12.1821 0.00000 279 12.1821 0.00000 280 12.1906 0.00000 281 12.1906 0.00000 282 12.3158 0.00000 283 12.3158 0.00000 284 12.3291 0.00000 285 12.3291 0.00000 286 12.6473 0.00000 287 12.6802 0.00000 288 12.7124 0.00000 289 13.1589 0.00000 290 13.1589 0.00000 291 13.1813 0.00000 292 13.2223 0.00000 293 13.2223 0.00000 294 13.3625 0.00000 295 13.3625 0.00000 296 13.3666 0.00000 297 13.3666 0.00000 298 13.3835 0.00000 299 13.3835 0.00000 300 13.4395 0.00000 301 13.4582 0.00000 302 13.4582 0.00000 303 13.6999 0.00000 304 13.6999 0.00000 305 13.7186 0.00000 306 13.7190 0.00000 307 13.7208 0.00000 308 13.9098 0.00000 309 13.9186 0.00000 310 13.9186 0.00000 311 13.9387 0.00000 312 13.9387 0.00000 313 14.0044 0.00000 314 14.0392 0.00000 315 14.0563 0.00000 316 14.0563 0.00000 317 14.0625 0.00000 318 14.1791 0.00000 319 14.3078 0.00000 320 14.3109 0.00000 321 14.4732 0.00000 k-point 7 : 0.3333 0.0000 0.3333 band No. band energies occupation 1 -7.1132 2.00000 2 -6.8461 2.00000 3 -6.7138 2.00000 4 -6.4496 2.00000 5 -6.0633 2.00000 6 -6.0626 2.00000 7 -5.8090 2.00000 8 -5.8083 2.00000 9 -5.8075 2.00000 10 -5.6772 2.00000 11 -5.6766 2.00000 12 -5.4273 2.00000 13 -5.4266 2.00000 14 -5.4259 2.00000 15 -5.2038 2.00000 16 -5.0714 2.00000 17 -4.9537 2.00000 18 -4.8518 2.00000 19 -4.8460 2.00000 20 -4.7074 2.00000 21 -4.4979 2.00000 22 -4.4928 2.00000 23 -4.2606 2.00000 24 -4.2477 2.00000 25 -4.2358 2.00000 26 -4.2356 2.00000 27 -4.2347 2.00000 28 -4.0248 2.00000 29 -4.0089 2.00000 30 -4.0088 2.00000 31 -4.0087 2.00000 32 -3.9397 2.00000 33 -3.9293 2.00000 34 -3.7920 2.00000 35 -3.5704 2.00000 36 -3.5684 2.00000 37 -3.4190 2.00000 38 -3.3895 2.00000 39 -3.3649 2.00000 40 -3.3644 2.00000 41 -3.3614 2.00000 42 -3.2413 2.00000 43 -3.2402 2.00000 44 -3.1737 2.00000 45 -3.1641 2.00000 46 -3.1634 2.00000 47 -3.1627 2.00000 48 -2.9440 2.00000 49 -2.9371 2.00000 50 -2.8732 2.00000 51 -2.8520 2.00000 52 -2.7471 2.00000 53 -2.7152 2.00000 54 -2.7070 2.00000 55 -2.7002 2.00000 56 -2.6573 2.00000 57 -2.5851 2.00000 58 -2.5756 2.00000 59 -2.5684 2.00000 60 -2.5525 2.00000 61 -2.5210 2.00000 62 -2.4969 2.00000 63 -2.4957 2.00000 64 -2.3995 2.00000 65 -0.1026 2.00000 66 -0.0624 2.00000 67 -0.0485 2.00000 68 0.1261 2.00000 69 0.1638 2.00000 70 0.2814 2.00000 71 0.2870 2.00000 72 0.3431 2.00000 73 0.3605 2.00000 74 0.5311 2.00000 75 0.5334 2.00000 76 0.5532 2.00000 77 0.5591 2.00000 78 0.7168 2.00000 79 0.7601 2.00000 80 0.7738 2.00000 81 0.7739 2.00000 82 0.7784 2.00000 83 0.7862 2.00000 84 0.8346 2.00000 85 0.8871 2.00000 86 0.9126 2.00000 87 0.9388 2.00000 88 0.9791 2.00000 89 1.0621 2.00000 90 1.0641 2.00000 91 1.0870 2.00000 92 1.0876 2.00000 93 1.1594 2.00000 94 1.1635 2.00000 95 1.1667 2.00000 96 1.1699 2.00000 97 1.3794 2.00000 98 1.4062 2.00000 99 1.4150 2.00000 100 1.5700 2.00000 101 1.5914 2.00000 102 1.6629 2.00000 103 1.6721 2.00000 104 1.9148 2.00000 105 2.0292 2.00000 106 2.0361 2.00000 107 2.0431 2.00000 108 2.0702 2.00000 109 2.1294 2.00000 110 2.1356 2.00000 111 2.2241 2.00000 112 2.2421 2.00000 113 2.3349 2.00000 114 2.4265 2.00000 115 2.4290 2.00000 116 2.4674 2.00000 117 2.6571 2.00000 118 2.7641 2.00000 119 3.0803 2.00000 120 3.1262 2.00000 121 3.1340 2.00000 122 3.2330 2.00000 123 3.2622 2.00000 124 3.2674 2.00000 125 3.2681 2.00000 126 3.2682 2.00000 127 3.2746 2.00000 128 3.2825 2.00000 129 3.2934 2.00000 130 3.3482 2.00000 131 3.3540 2.00000 132 3.3587 2.00000 133 3.4154 2.00000 134 3.4780 2.00000 135 3.5109 2.00000 136 3.5393 2.00000 137 3.7325 2.00000 138 3.8263 2.00000 139 3.8390 2.00000 140 3.8429 2.00000 141 3.8729 2.00000 142 3.8866 2.00000 143 3.9010 2.00000 144 3.9956 2.00000 145 4.0389 2.00000 146 4.0408 2.00000 147 4.0873 2.00000 148 4.0890 2.00000 149 4.0911 2.00000 150 4.1418 2.00000 151 4.2584 2.00000 152 4.2600 2.00000 153 4.2868 2.00000 154 4.2932 2.00000 155 4.3162 2.00000 156 4.4247 2.00000 157 4.4362 2.00000 158 4.4721 2.00000 159 4.4736 2.00000 160 4.5029 2.00000 161 4.6360 2.00000 162 4.6450 2.00000 163 4.6854 2.00000 164 4.6878 2.00000 165 4.7785 2.00000 166 4.7836 2.00000 167 4.8619 2.00000 168 4.8685 2.00000 169 4.9687 2.00000 170 4.9789 2.00000 171 4.9983 2.00000 172 5.0012 2.00000 173 5.0133 2.00000 174 5.0234 2.00000 175 5.0335 2.00000 176 5.1487 2.00000 177 5.1681 2.00000 178 5.1711 2.00000 179 5.3273 2.00000 180 5.3707 2.00000 181 5.3732 2.00000 182 5.3739 2.00000 183 5.3785 2.00000 184 5.3965 2.00000 185 5.4131 2.00000 186 5.4270 2.00000 187 5.4754 2.00000 188 5.4777 2.00000 189 5.5171 2.00000 190 5.5371 2.00000 191 5.5401 2.00000 192 5.5615 2.00000 193 5.6032 2.00000 194 5.6196 2.00000 195 5.6212 2.00000 196 5.6696 2.00000 197 5.7632 2.00000 198 5.7670 2.00000 199 5.7803 2.00000 200 5.7893 2.00000 201 5.8065 2.00000 202 5.8126 2.00000 203 5.8203 2.00000 204 5.8719 2.00000 205 5.9523 2.00000 206 6.0541 2.00000 207 6.0909 2.00000 208 6.1046 2.00000 209 6.1271 2.00000 210 6.1295 2.00000 211 6.1539 2.00000 212 6.1552 2.00000 213 6.1736 2.00000 214 6.1956 2.00000 215 6.2109 2.00000 216 6.2287 2.00000 217 6.2364 2.00000 218 6.2461 2.00000 219 6.2533 2.00000 220 6.2537 2.00000 221 6.3115 2.00000 222 6.3603 2.00000 223 6.3929 2.00000 224 6.4665 2.00000 225 6.4946 2.00000 226 6.5878 2.00000 227 6.5970 2.00000 228 6.6233 2.00000 229 6.6584 2.00000 230 6.7128 2.00000 231 6.7191 2.00000 232 6.7254 2.00000 233 6.7278 2.00000 234 6.7377 2.00000 235 6.7458 2.00000 236 6.7869 2.00000 237 6.7945 2.00000 238 6.7988 2.00000 239 6.8665 2.00000 240 6.9027 2.00000 241 6.9359 2.00000 242 6.9551 2.00000 243 6.9834 2.00000 244 7.1642 2.00000 245 7.1782 2.00000 246 7.1840 2.00000 247 7.2018 2.00000 248 7.2036 2.00000 249 7.2563 2.00000 250 7.2825 2.00000 251 7.4356 2.00000 252 7.5879 2.00000 253 7.6117 2.00000 254 7.6158 2.00000 255 7.7795 2.00000 256 7.9102 2.00000 257 10.7858 0.00000 258 10.8050 0.00000 259 10.8764 0.00000 260 10.8958 0.00000 261 11.0080 0.00000 262 11.1374 0.00000 263 11.3210 0.00000 264 11.3613 0.00000 265 11.4481 0.00000 266 11.4765 0.00000 267 11.4806 0.00000 268 11.5001 0.00000 269 11.5125 0.00000 270 11.5129 0.00000 271 11.6931 0.00000 272 11.7052 0.00000 273 12.2609 0.00000 274 12.2828 0.00000 275 12.3824 0.00000 276 12.3839 0.00000 277 12.4341 0.00000 278 12.5284 0.00000 279 12.5304 0.00000 280 12.5497 0.00000 281 12.7210 0.00000 282 12.7943 0.00000 283 12.7991 0.00000 284 12.8203 0.00000 285 12.8481 0.00000 286 12.8566 0.00000 287 12.9231 0.00000 288 12.9255 0.00000 289 12.9282 0.00000 290 12.9889 0.00000 291 13.1315 0.00000 292 13.1329 0.00000 293 13.1428 0.00000 294 13.1595 0.00000 295 13.1856 0.00000 296 13.2016 0.00000 297 13.2696 0.00000 298 13.2941 0.00000 299 13.3015 0.00000 300 13.4926 0.00000 301 13.6008 0.00000 302 13.6044 0.00000 303 13.6266 0.00000 304 13.6878 0.00000 305 13.7031 0.00000 306 13.7074 0.00000 307 13.7284 0.00000 308 13.7491 0.00000 309 13.7663 0.00000 310 13.9399 0.00000 311 13.9853 0.00000 312 13.9986 0.00000 313 14.0188 0.00000 314 14.0223 0.00000 315 14.0350 0.00000 316 14.0979 0.00000 317 14.1401 0.00000 318 14.1576 0.00000 319 14.2365 0.00000 320 14.3313 0.00000 321 14.4567 0.00000 k-point 8 : -0.3333 0.0000 0.3333 band No. band energies occupation 1 -7.1132 2.00000 2 -6.8461 2.00000 3 -6.7138 2.00000 4 -6.4496 2.00000 5 -6.0633 2.00000 6 -6.0626 2.00000 7 -5.8090 2.00000 8 -5.8083 2.00000 9 -5.8075 2.00000 10 -5.6772 2.00000 11 -5.6766 2.00000 12 -5.4273 2.00000 13 -5.4266 2.00000 14 -5.4259 2.00000 15 -5.2038 2.00000 16 -5.0714 2.00000 17 -4.9537 2.00000 18 -4.8518 2.00000 19 -4.8460 2.00000 20 -4.7074 2.00000 21 -4.4979 2.00000 22 -4.4928 2.00000 23 -4.2606 2.00000 24 -4.2477 2.00000 25 -4.2358 2.00000 26 -4.2356 2.00000 27 -4.2347 2.00000 28 -4.0248 2.00000 29 -4.0089 2.00000 30 -4.0088 2.00000 31 -4.0087 2.00000 32 -3.9397 2.00000 33 -3.9293 2.00000 34 -3.7920 2.00000 35 -3.5704 2.00000 36 -3.5684 2.00000 37 -3.4190 2.00000 38 -3.3895 2.00000 39 -3.3649 2.00000 40 -3.3644 2.00000 41 -3.3614 2.00000 42 -3.2413 2.00000 43 -3.2402 2.00000 44 -3.1737 2.00000 45 -3.1641 2.00000 46 -3.1634 2.00000 47 -3.1627 2.00000 48 -2.9440 2.00000 49 -2.9371 2.00000 50 -2.8732 2.00000 51 -2.8520 2.00000 52 -2.7471 2.00000 53 -2.7152 2.00000 54 -2.7070 2.00000 55 -2.7002 2.00000 56 -2.6573 2.00000 57 -2.5851 2.00000 58 -2.5756 2.00000 59 -2.5684 2.00000 60 -2.5525 2.00000 61 -2.5210 2.00000 62 -2.4969 2.00000 63 -2.4957 2.00000 64 -2.3995 2.00000 65 -0.1026 2.00000 66 -0.0624 2.00000 67 -0.0485 2.00000 68 0.1261 2.00000 69 0.1638 2.00000 70 0.2814 2.00000 71 0.2870 2.00000 72 0.3431 2.00000 73 0.3605 2.00000 74 0.5311 2.00000 75 0.5334 2.00000 76 0.5532 2.00000 77 0.5591 2.00000 78 0.7168 2.00000 79 0.7601 2.00000 80 0.7738 2.00000 81 0.7739 2.00000 82 0.7784 2.00000 83 0.7862 2.00000 84 0.8346 2.00000 85 0.8871 2.00000 86 0.9126 2.00000 87 0.9388 2.00000 88 0.9791 2.00000 89 1.0621 2.00000 90 1.0641 2.00000 91 1.0870 2.00000 92 1.0876 2.00000 93 1.1594 2.00000 94 1.1635 2.00000 95 1.1667 2.00000 96 1.1699 2.00000 97 1.3794 2.00000 98 1.4062 2.00000 99 1.4150 2.00000 100 1.5700 2.00000 101 1.5914 2.00000 102 1.6629 2.00000 103 1.6721 2.00000 104 1.9148 2.00000 105 2.0292 2.00000 106 2.0361 2.00000 107 2.0431 2.00000 108 2.0702 2.00000 109 2.1294 2.00000 110 2.1356 2.00000 111 2.2241 2.00000 112 2.2421 2.00000 113 2.3349 2.00000 114 2.4265 2.00000 115 2.4290 2.00000 116 2.4674 2.00000 117 2.6571 2.00000 118 2.7641 2.00000 119 3.0803 2.00000 120 3.1262 2.00000 121 3.1340 2.00000 122 3.2330 2.00000 123 3.2622 2.00000 124 3.2674 2.00000 125 3.2681 2.00000 126 3.2682 2.00000 127 3.2746 2.00000 128 3.2825 2.00000 129 3.2934 2.00000 130 3.3482 2.00000 131 3.3540 2.00000 132 3.3587 2.00000 133 3.4154 2.00000 134 3.4780 2.00000 135 3.5109 2.00000 136 3.5393 2.00000 137 3.7325 2.00000 138 3.8263 2.00000 139 3.8390 2.00000 140 3.8429 2.00000 141 3.8729 2.00000 142 3.8866 2.00000 143 3.9010 2.00000 144 3.9956 2.00000 145 4.0389 2.00000 146 4.0408 2.00000 147 4.0873 2.00000 148 4.0890 2.00000 149 4.0911 2.00000 150 4.1418 2.00000 151 4.2584 2.00000 152 4.2600 2.00000 153 4.2868 2.00000 154 4.2932 2.00000 155 4.3162 2.00000 156 4.4247 2.00000 157 4.4362 2.00000 158 4.4721 2.00000 159 4.4736 2.00000 160 4.5029 2.00000 161 4.6360 2.00000 162 4.6450 2.00000 163 4.6854 2.00000 164 4.6878 2.00000 165 4.7785 2.00000 166 4.7836 2.00000 167 4.8619 2.00000 168 4.8685 2.00000 169 4.9687 2.00000 170 4.9789 2.00000 171 4.9983 2.00000 172 5.0012 2.00000 173 5.0133 2.00000 174 5.0234 2.00000 175 5.0335 2.00000 176 5.1487 2.00000 177 5.1681 2.00000 178 5.1711 2.00000 179 5.3273 2.00000 180 5.3707 2.00000 181 5.3732 2.00000 182 5.3739 2.00000 183 5.3785 2.00000 184 5.3965 2.00000 185 5.4131 2.00000 186 5.4270 2.00000 187 5.4754 2.00000 188 5.4777 2.00000 189 5.5171 2.00000 190 5.5371 2.00000 191 5.5401 2.00000 192 5.5615 2.00000 193 5.6032 2.00000 194 5.6196 2.00000 195 5.6212 2.00000 196 5.6696 2.00000 197 5.7632 2.00000 198 5.7670 2.00000 199 5.7803 2.00000 200 5.7893 2.00000 201 5.8065 2.00000 202 5.8126 2.00000 203 5.8203 2.00000 204 5.8719 2.00000 205 5.9523 2.00000 206 6.0541 2.00000 207 6.0909 2.00000 208 6.1046 2.00000 209 6.1271 2.00000 210 6.1295 2.00000 211 6.1539 2.00000 212 6.1552 2.00000 213 6.1736 2.00000 214 6.1956 2.00000 215 6.2109 2.00000 216 6.2287 2.00000 217 6.2364 2.00000 218 6.2461 2.00000 219 6.2533 2.00000 220 6.2537 2.00000 221 6.3115 2.00000 222 6.3603 2.00000 223 6.3929 2.00000 224 6.4665 2.00000 225 6.4946 2.00000 226 6.5878 2.00000 227 6.5970 2.00000 228 6.6233 2.00000 229 6.6584 2.00000 230 6.7128 2.00000 231 6.7191 2.00000 232 6.7254 2.00000 233 6.7278 2.00000 234 6.7377 2.00000 235 6.7458 2.00000 236 6.7869 2.00000 237 6.7945 2.00000 238 6.7988 2.00000 239 6.8665 2.00000 240 6.9027 2.00000 241 6.9359 2.00000 242 6.9551 2.00000 243 6.9834 2.00000 244 7.1642 2.00000 245 7.1782 2.00000 246 7.1840 2.00000 247 7.2018 2.00000 248 7.2036 2.00000 249 7.2563 2.00000 250 7.2825 2.00000 251 7.4356 2.00000 252 7.5879 2.00000 253 7.6117 2.00000 254 7.6158 2.00000 255 7.7795 2.00000 256 7.9102 2.00000 257 10.7858 0.00000 258 10.8050 0.00000 259 10.8764 0.00000 260 10.8958 0.00000 261 11.0080 0.00000 262 11.1374 0.00000 263 11.3210 0.00000 264 11.3613 0.00000 265 11.4481 0.00000 266 11.4765 0.00000 267 11.4806 0.00000 268 11.5001 0.00000 269 11.5125 0.00000 270 11.5129 0.00000 271 11.6931 0.00000 272 11.7052 0.00000 273 12.2609 0.00000 274 12.2828 0.00000 275 12.3824 0.00000 276 12.3839 0.00000 277 12.4341 0.00000 278 12.5284 0.00000 279 12.5304 0.00000 280 12.5497 0.00000 281 12.7210 0.00000 282 12.7943 0.00000 283 12.7991 0.00000 284 12.8203 0.00000 285 12.8481 0.00000 286 12.8566 0.00000 287 12.9231 0.00000 288 12.9255 0.00000 289 12.9282 0.00000 290 12.9889 0.00000 291 13.1315 0.00000 292 13.1329 0.00000 293 13.1428 0.00000 294 13.1595 0.00000 295 13.1856 0.00000 296 13.2016 0.00000 297 13.2696 0.00000 298 13.2941 0.00000 299 13.3015 0.00000 300 13.4926 0.00000 301 13.6008 0.00000 302 13.6044 0.00000 303 13.6266 0.00000 304 13.6878 0.00000 305 13.7031 0.00000 306 13.7074 0.00000 307 13.7284 0.00000 308 13.7491 0.00000 309 13.7663 0.00000 310 13.9399 0.00000 311 13.9671 0.00000 312 14.0138 0.00000 313 14.0188 0.00000 314 14.0569 0.00000 315 14.0881 0.00000 316 14.1295 0.00000 317 14.1576 0.00000 318 14.3666 0.00000 319 14.4518 0.00000 320 14.4880 0.00000 321 14.5491 0.00000 k-point 9 : 0.0000 0.3333 0.3333 band No. band energies occupation 1 -7.0834 2.00000 2 -6.7284 2.00000 3 -6.6843 2.00000 4 -6.3331 2.00000 5 -6.2924 2.00000 6 -6.2916 2.00000 7 -5.9510 2.00000 8 -5.9492 2.00000 9 -5.9029 2.00000 10 -5.9021 2.00000 11 -5.5668 2.00000 12 -5.5653 2.00000 13 -5.3719 2.00000 14 -5.1758 2.00000 15 -5.0008 2.00000 16 -4.8441 2.00000 17 -4.6607 2.00000 18 -4.6561 2.00000 19 -4.4762 2.00000 20 -4.4428 2.00000 21 -4.4427 2.00000 22 -4.3113 2.00000 23 -4.3073 2.00000 24 -4.2341 2.00000 25 -4.1740 2.00000 26 -4.1672 2.00000 27 -4.1474 2.00000 28 -4.1357 2.00000 29 -4.1355 2.00000 30 -4.0003 2.00000 31 -3.9837 2.00000 32 -3.9222 2.00000 33 -3.8570 2.00000 34 -3.8514 2.00000 35 -3.8211 2.00000 36 -3.8144 2.00000 37 -3.7232 2.00000 38 -3.7111 2.00000 39 -3.6425 2.00000 40 -3.5521 2.00000 41 -3.5515 2.00000 42 -3.5268 2.00000 43 -3.5212 2.00000 44 -3.2773 2.00000 45 -3.2757 2.00000 46 -3.0826 2.00000 47 -3.0817 2.00000 48 -3.0360 2.00000 49 -2.8719 2.00000 50 -2.8649 2.00000 51 -2.8614 2.00000 52 -2.8234 2.00000 53 -2.8201 2.00000 54 -2.6362 2.00000 55 -2.6330 2.00000 56 -2.5284 2.00000 57 -2.5164 2.00000 58 -2.4998 2.00000 59 -2.4558 2.00000 60 -2.4485 2.00000 61 -2.3847 2.00000 62 -2.3711 2.00000 63 -2.3212 2.00000 64 -2.3095 2.00000 65 -0.0903 2.00000 66 -0.0685 2.00000 67 0.0684 2.00000 68 0.2634 2.00000 69 0.2715 2.00000 70 0.3327 2.00000 71 0.3433 2.00000 72 0.3677 2.00000 73 0.3677 2.00000 74 0.5503 2.00000 75 0.5575 2.00000 76 0.6016 2.00000 77 0.6033 2.00000 78 0.6494 2.00000 79 0.7730 2.00000 80 0.7853 2.00000 81 0.7899 2.00000 82 0.8136 2.00000 83 0.8885 2.00000 84 0.8947 2.00000 85 0.9025 2.00000 86 0.9430 2.00000 87 0.9452 2.00000 88 1.0075 2.00000 89 1.0237 2.00000 90 1.0825 2.00000 91 1.0896 2.00000 92 1.1060 2.00000 93 1.1619 2.00000 94 1.1631 2.00000 95 1.2301 2.00000 96 1.2513 2.00000 97 1.2606 2.00000 98 1.3484 2.00000 99 1.3783 2.00000 100 1.5886 2.00000 101 1.6166 2.00000 102 1.8297 2.00000 103 1.8405 2.00000 104 1.8468 2.00000 105 1.8582 2.00000 106 1.8593 2.00000 107 1.9337 2.00000 108 1.9934 2.00000 109 2.0054 2.00000 110 2.1241 2.00000 111 2.1306 2.00000 112 2.1919 2.00000 113 2.1983 2.00000 114 2.3137 2.00000 115 2.3428 2.00000 116 2.7875 2.00000 117 2.8097 2.00000 118 2.9053 2.00000 119 2.9114 2.00000 120 2.9810 2.00000 121 3.0034 2.00000 122 3.0061 2.00000 123 3.1303 2.00000 124 3.1794 2.00000 125 3.1806 2.00000 126 3.3229 2.00000 127 3.3594 2.00000 128 3.3840 2.00000 129 3.5720 2.00000 130 3.5744 2.00000 131 3.5984 2.00000 132 3.6007 2.00000 133 3.6040 2.00000 134 3.6065 2.00000 135 3.6180 2.00000 136 3.6242 2.00000 137 3.6370 2.00000 138 3.6443 2.00000 139 3.6562 2.00000 140 3.6892 2.00000 141 3.8157 2.00000 142 3.8379 2.00000 143 3.9170 2.00000 144 3.9187 2.00000 145 4.0745 2.00000 146 4.0770 2.00000 147 4.0815 2.00000 148 4.0975 2.00000 149 4.0984 2.00000 150 4.1126 2.00000 151 4.1557 2.00000 152 4.1902 2.00000 153 4.2296 2.00000 154 4.3141 2.00000 155 4.3351 2.00000 156 4.3882 2.00000 157 4.3929 2.00000 158 4.4201 2.00000 159 4.4314 2.00000 160 4.4564 2.00000 161 4.5031 2.00000 162 4.5208 2.00000 163 4.5252 2.00000 164 4.5353 2.00000 165 4.5543 2.00000 166 4.5603 2.00000 167 4.5841 2.00000 168 4.6017 2.00000 169 4.7620 2.00000 170 4.7845 2.00000 171 4.7871 2.00000 172 4.8473 2.00000 173 4.8511 2.00000 174 5.0419 2.00000 175 5.1245 2.00000 176 5.1353 2.00000 177 5.1374 2.00000 178 5.1418 2.00000 179 5.1701 2.00000 180 5.1896 2.00000 181 5.2042 2.00000 182 5.2999 2.00000 183 5.3082 2.00000 184 5.3152 2.00000 185 5.3240 2.00000 186 5.3416 2.00000 187 5.3629 2.00000 188 5.3697 2.00000 189 5.5296 2.00000 190 5.5365 2.00000 191 5.6017 2.00000 192 5.6075 2.00000 193 5.6556 2.00000 194 5.8032 2.00000 195 5.8047 2.00000 196 5.8099 2.00000 197 5.8114 2.00000 198 5.8724 2.00000 199 5.8983 2.00000 200 5.9991 2.00000 201 6.0473 2.00000 202 6.0666 2.00000 203 6.0768 2.00000 204 6.0838 2.00000 205 6.1067 2.00000 206 6.1168 2.00000 207 6.1418 2.00000 208 6.1474 2.00000 209 6.1861 2.00000 210 6.2426 2.00000 211 6.2579 2.00000 212 6.2667 2.00000 213 6.2707 2.00000 214 6.2896 2.00000 215 6.2929 2.00000 216 6.3036 2.00000 217 6.3560 2.00000 218 6.3572 2.00000 219 6.3740 2.00000 220 6.4373 2.00000 221 6.4572 2.00000 222 6.4663 2.00000 223 6.4987 2.00000 224 6.5087 2.00000 225 6.5142 2.00000 226 6.5246 2.00000 227 6.5392 2.00000 228 6.5488 2.00000 229 6.5711 2.00000 230 6.5790 2.00000 231 6.5972 2.00000 232 6.7076 2.00000 233 6.7307 2.00000 234 6.7405 2.00000 235 6.7410 2.00000 236 6.8301 2.00000 237 6.8963 2.00000 238 6.9157 2.00000 239 6.9505 2.00000 240 6.9948 2.00000 241 7.0203 2.00000 242 7.0452 2.00000 243 7.1158 2.00000 244 7.1933 2.00000 245 7.2062 2.00000 246 7.2199 2.00000 247 7.2340 2.00000 248 7.3062 2.00000 249 7.3147 2.00000 250 7.3866 2.00000 251 7.3903 2.00000 252 7.3906 2.00000 253 7.6239 2.00000 254 7.6836 2.00000 255 7.6857 2.00000 256 7.9146 2.00000 257 10.7223 0.00000 258 10.8356 0.00000 259 11.0082 0.00000 260 11.0725 0.00000 261 11.1616 0.00000 262 11.1788 0.00000 263 11.1831 0.00000 264 11.3345 0.00000 265 11.6288 0.00000 266 11.6533 0.00000 267 11.6707 0.00000 268 11.7130 0.00000 269 11.8322 0.00000 270 11.8342 0.00000 271 11.8910 0.00000 272 11.8991 0.00000 273 11.9156 0.00000 274 11.9255 0.00000 275 12.0114 0.00000 276 12.0273 0.00000 277 12.0871 0.00000 278 12.1488 0.00000 279 12.2212 0.00000 280 12.2671 0.00000 281 12.2718 0.00000 282 12.3804 0.00000 283 12.4258 0.00000 284 12.4674 0.00000 285 12.4829 0.00000 286 12.5723 0.00000 287 12.5843 0.00000 288 12.7017 0.00000 289 12.8313 0.00000 290 12.8688 0.00000 291 12.8799 0.00000 292 12.8821 0.00000 293 13.0840 0.00000 294 13.0905 0.00000 295 13.1189 0.00000 296 13.2579 0.00000 297 13.2622 0.00000 298 13.2954 0.00000 299 13.2979 0.00000 300 13.3262 0.00000 301 13.3579 0.00000 302 13.3914 0.00000 303 13.5153 0.00000 304 13.6054 0.00000 305 13.6096 0.00000 306 13.6264 0.00000 307 13.7458 0.00000 308 13.8152 0.00000 309 13.8255 0.00000 310 13.8498 0.00000 311 13.8941 0.00000 312 13.9107 0.00000 313 13.9577 0.00000 314 13.9723 0.00000 315 14.0560 0.00000 316 14.1298 0.00000 317 14.1978 0.00000 318 14.2748 0.00000 319 14.3946 0.00000 320 14.3965 0.00000 321 14.5574 0.00000 k-point 10 : 0.0000 -0.3333 0.3333 band No. band energies occupation 1 -7.0834 2.00000 2 -6.7284 2.00000 3 -6.6843 2.00000 4 -6.3331 2.00000 5 -6.2924 2.00000 6 -6.2916 2.00000 7 -5.9510 2.00000 8 -5.9492 2.00000 9 -5.9029 2.00000 10 -5.9021 2.00000 11 -5.5668 2.00000 12 -5.5653 2.00000 13 -5.3719 2.00000 14 -5.1758 2.00000 15 -5.0008 2.00000 16 -4.8441 2.00000 17 -4.6607 2.00000 18 -4.6561 2.00000 19 -4.4762 2.00000 20 -4.4428 2.00000 21 -4.4427 2.00000 22 -4.3113 2.00000 23 -4.3073 2.00000 24 -4.2341 2.00000 25 -4.1740 2.00000 26 -4.1672 2.00000 27 -4.1474 2.00000 28 -4.1357 2.00000 29 -4.1355 2.00000 30 -4.0003 2.00000 31 -3.9837 2.00000 32 -3.9222 2.00000 33 -3.8570 2.00000 34 -3.8514 2.00000 35 -3.8211 2.00000 36 -3.8144 2.00000 37 -3.7232 2.00000 38 -3.7111 2.00000 39 -3.6425 2.00000 40 -3.5521 2.00000 41 -3.5515 2.00000 42 -3.5268 2.00000 43 -3.5212 2.00000 44 -3.2773 2.00000 45 -3.2757 2.00000 46 -3.0826 2.00000 47 -3.0817 2.00000 48 -3.0360 2.00000 49 -2.8719 2.00000 50 -2.8649 2.00000 51 -2.8614 2.00000 52 -2.8234 2.00000 53 -2.8201 2.00000 54 -2.6362 2.00000 55 -2.6330 2.00000 56 -2.5284 2.00000 57 -2.5164 2.00000 58 -2.4998 2.00000 59 -2.4558 2.00000 60 -2.4485 2.00000 61 -2.3847 2.00000 62 -2.3711 2.00000 63 -2.3212 2.00000 64 -2.3095 2.00000 65 -0.0903 2.00000 66 -0.0685 2.00000 67 0.0684 2.00000 68 0.2634 2.00000 69 0.2715 2.00000 70 0.3327 2.00000 71 0.3433 2.00000 72 0.3677 2.00000 73 0.3677 2.00000 74 0.5503 2.00000 75 0.5575 2.00000 76 0.6016 2.00000 77 0.6033 2.00000 78 0.6494 2.00000 79 0.7730 2.00000 80 0.7853 2.00000 81 0.7899 2.00000 82 0.8136 2.00000 83 0.8885 2.00000 84 0.8947 2.00000 85 0.9025 2.00000 86 0.9430 2.00000 87 0.9452 2.00000 88 1.0075 2.00000 89 1.0237 2.00000 90 1.0825 2.00000 91 1.0896 2.00000 92 1.1060 2.00000 93 1.1619 2.00000 94 1.1631 2.00000 95 1.2301 2.00000 96 1.2513 2.00000 97 1.2606 2.00000 98 1.3484 2.00000 99 1.3783 2.00000 100 1.5886 2.00000 101 1.6166 2.00000 102 1.8297 2.00000 103 1.8405 2.00000 104 1.8468 2.00000 105 1.8582 2.00000 106 1.8593 2.00000 107 1.9337 2.00000 108 1.9934 2.00000 109 2.0054 2.00000 110 2.1241 2.00000 111 2.1306 2.00000 112 2.1919 2.00000 113 2.1983 2.00000 114 2.3137 2.00000 115 2.3428 2.00000 116 2.7875 2.00000 117 2.8097 2.00000 118 2.9053 2.00000 119 2.9114 2.00000 120 2.9810 2.00000 121 3.0034 2.00000 122 3.0061 2.00000 123 3.1303 2.00000 124 3.1794 2.00000 125 3.1806 2.00000 126 3.3229 2.00000 127 3.3594 2.00000 128 3.3840 2.00000 129 3.5720 2.00000 130 3.5744 2.00000 131 3.5984 2.00000 132 3.6007 2.00000 133 3.6040 2.00000 134 3.6065 2.00000 135 3.6180 2.00000 136 3.6242 2.00000 137 3.6370 2.00000 138 3.6443 2.00000 139 3.6562 2.00000 140 3.6892 2.00000 141 3.8157 2.00000 142 3.8379 2.00000 143 3.9170 2.00000 144 3.9187 2.00000 145 4.0745 2.00000 146 4.0770 2.00000 147 4.0815 2.00000 148 4.0975 2.00000 149 4.0984 2.00000 150 4.1126 2.00000 151 4.1557 2.00000 152 4.1902 2.00000 153 4.2296 2.00000 154 4.3141 2.00000 155 4.3351 2.00000 156 4.3882 2.00000 157 4.3929 2.00000 158 4.4201 2.00000 159 4.4314 2.00000 160 4.4564 2.00000 161 4.5031 2.00000 162 4.5208 2.00000 163 4.5252 2.00000 164 4.5353 2.00000 165 4.5543 2.00000 166 4.5603 2.00000 167 4.5841 2.00000 168 4.6017 2.00000 169 4.7620 2.00000 170 4.7845 2.00000 171 4.7871 2.00000 172 4.8473 2.00000 173 4.8511 2.00000 174 5.0419 2.00000 175 5.1245 2.00000 176 5.1353 2.00000 177 5.1374 2.00000 178 5.1418 2.00000 179 5.1701 2.00000 180 5.1896 2.00000 181 5.2042 2.00000 182 5.2999 2.00000 183 5.3082 2.00000 184 5.3152 2.00000 185 5.3240 2.00000 186 5.3416 2.00000 187 5.3629 2.00000 188 5.3697 2.00000 189 5.5296 2.00000 190 5.5365 2.00000 191 5.6017 2.00000 192 5.6075 2.00000 193 5.6556 2.00000 194 5.8032 2.00000 195 5.8047 2.00000 196 5.8099 2.00000 197 5.8114 2.00000 198 5.8724 2.00000 199 5.8983 2.00000 200 5.9991 2.00000 201 6.0473 2.00000 202 6.0666 2.00000 203 6.0768 2.00000 204 6.0838 2.00000 205 6.1067 2.00000 206 6.1168 2.00000 207 6.1418 2.00000 208 6.1474 2.00000 209 6.1861 2.00000 210 6.2426 2.00000 211 6.2579 2.00000 212 6.2667 2.00000 213 6.2707 2.00000 214 6.2897 2.00000 215 6.2929 2.00000 216 6.3036 2.00000 217 6.3560 2.00000 218 6.3572 2.00000 219 6.3740 2.00000 220 6.4373 2.00000 221 6.4572 2.00000 222 6.4663 2.00000 223 6.4987 2.00000 224 6.5087 2.00000 225 6.5142 2.00000 226 6.5246 2.00000 227 6.5392 2.00000 228 6.5488 2.00000 229 6.5711 2.00000 230 6.5790 2.00000 231 6.5972 2.00000 232 6.7076 2.00000 233 6.7307 2.00000 234 6.7405 2.00000 235 6.7410 2.00000 236 6.8301 2.00000 237 6.8963 2.00000 238 6.9157 2.00000 239 6.9505 2.00000 240 6.9948 2.00000 241 7.0203 2.00000 242 7.0452 2.00000 243 7.1158 2.00000 244 7.1933 2.00000 245 7.2062 2.00000 246 7.2199 2.00000 247 7.2340 2.00000 248 7.3062 2.00000 249 7.3147 2.00000 250 7.3866 2.00000 251 7.3903 2.00000 252 7.3906 2.00000 253 7.6239 2.00000 254 7.6836 2.00000 255 7.6857 2.00000 256 7.9146 2.00000 257 10.7223 0.00000 258 10.8356 0.00000 259 11.0082 0.00000 260 11.0725 0.00000 261 11.1616 0.00000 262 11.1788 0.00000 263 11.1831 0.00000 264 11.3345 0.00000 265 11.6288 0.00000 266 11.6533 0.00000 267 11.6707 0.00000 268 11.7130 0.00000 269 11.8322 0.00000 270 11.8342 0.00000 271 11.8910 0.00000 272 11.8991 0.00000 273 11.9156 0.00000 274 11.9255 0.00000 275 12.0114 0.00000 276 12.0273 0.00000 277 12.0871 0.00000 278 12.1488 0.00000 279 12.2212 0.00000 280 12.2671 0.00000 281 12.2718 0.00000 282 12.3804 0.00000 283 12.4258 0.00000 284 12.4674 0.00000 285 12.4829 0.00000 286 12.5723 0.00000 287 12.5843 0.00000 288 12.7017 0.00000 289 12.8313 0.00000 290 12.8688 0.00000 291 12.8799 0.00000 292 12.8821 0.00000 293 13.0840 0.00000 294 13.0905 0.00000 295 13.1189 0.00000 296 13.2579 0.00000 297 13.2622 0.00000 298 13.2954 0.00000 299 13.2979 0.00000 300 13.3262 0.00000 301 13.3579 0.00000 302 13.3914 0.00000 303 13.5153 0.00000 304 13.6054 0.00000 305 13.6095 0.00000 306 13.6264 0.00000 307 13.7458 0.00000 308 13.8144 0.00000 309 13.8255 0.00000 310 13.8498 0.00000 311 13.9577 0.00000 312 13.9723 0.00000 313 14.0560 0.00000 314 14.0923 0.00000 315 14.1235 0.00000 316 14.2748 0.00000 317 14.2756 0.00000 318 14.3560 0.00000 319 14.5230 0.00000 320 14.5475 0.00000 321 14.5710 0.00000 k-point 11 : 0.3333 0.3333 0.3333 band No. band energies occupation 1 -6.9943 2.00000 2 -6.7281 2.00000 3 -6.6401 2.00000 4 -6.5961 2.00000 5 -6.3789 2.00000 6 -6.3329 2.00000 7 -6.2460 2.00000 8 -5.9881 2.00000 9 -5.6986 2.00000 10 -5.3703 2.00000 11 -5.3192 2.00000 12 -5.2899 2.00000 13 -5.0921 2.00000 14 -5.0452 2.00000 15 -4.9993 2.00000 16 -4.9700 2.00000 17 -4.9206 2.00000 18 -4.8440 2.00000 19 -4.7623 2.00000 20 -4.6853 2.00000 21 -4.6823 2.00000 22 -4.6106 2.00000 23 -4.5215 2.00000 24 -4.3977 2.00000 25 -4.3410 2.00000 26 -4.1755 2.00000 27 -4.1721 2.00000 28 -4.1550 2.00000 29 -4.0717 2.00000 30 -3.9223 2.00000 31 -3.9141 2.00000 32 -3.8583 2.00000 33 -3.8555 2.00000 34 -3.8462 2.00000 35 -3.7427 2.00000 36 -3.6425 2.00000 37 -3.6231 2.00000 38 -3.5723 2.00000 39 -3.5121 2.00000 40 -3.4753 2.00000 41 -3.4190 2.00000 42 -3.3719 2.00000 43 -3.3209 2.00000 44 -3.2568 2.00000 45 -3.1847 2.00000 46 -3.1403 2.00000 47 -3.0829 2.00000 48 -2.9785 2.00000 49 -2.8670 2.00000 50 -2.8213 2.00000 51 -2.8196 2.00000 52 -2.8173 2.00000 53 -2.8059 2.00000 54 -2.6588 2.00000 55 -2.6486 2.00000 56 -2.6215 2.00000 57 -2.5919 2.00000 58 -2.5359 2.00000 59 -2.5323 2.00000 60 -2.4764 2.00000 61 -2.4410 2.00000 62 -2.4281 2.00000 63 -2.3755 2.00000 64 -2.3687 2.00000 65 0.0085 2.00000 66 0.1392 2.00000 67 0.2666 2.00000 68 0.2708 2.00000 69 0.2828 2.00000 70 0.3351 2.00000 71 0.3408 2.00000 72 0.4308 2.00000 73 0.4409 2.00000 74 0.4619 2.00000 75 0.5219 2.00000 76 0.5411 2.00000 77 0.6051 2.00000 78 0.6061 2.00000 79 0.6491 2.00000 80 0.7075 2.00000 81 0.7155 2.00000 82 0.7987 2.00000 83 0.8405 2.00000 84 0.8893 2.00000 85 0.8967 2.00000 86 0.9371 2.00000 87 1.0023 2.00000 88 1.0101 2.00000 89 1.0468 2.00000 90 1.0574 2.00000 91 1.1297 2.00000 92 1.1518 2.00000 93 1.1943 2.00000 94 1.2402 2.00000 95 1.2510 2.00000 96 1.2554 2.00000 97 1.2668 2.00000 98 1.2762 2.00000 99 1.2862 2.00000 100 1.3783 2.00000 101 1.3822 2.00000 102 1.7988 2.00000 103 1.8291 2.00000 104 1.8347 2.00000 105 1.8654 2.00000 106 1.9519 2.00000 107 1.9885 2.00000 108 2.1228 2.00000 109 2.1336 2.00000 110 2.1470 2.00000 111 2.1600 2.00000 112 2.1725 2.00000 113 2.2074 2.00000 114 2.2197 2.00000 115 2.5170 2.00000 116 2.6511 2.00000 117 2.6526 2.00000 118 2.7711 2.00000 119 2.7950 2.00000 120 2.8039 2.00000 121 2.9617 2.00000 122 2.9842 2.00000 123 3.1069 2.00000 124 3.1156 2.00000 125 3.1239 2.00000 126 3.1284 2.00000 127 3.1394 2.00000 128 3.1849 2.00000 129 3.3665 2.00000 130 3.3707 2.00000 131 3.3791 2.00000 132 3.3887 2.00000 133 3.4470 2.00000 134 3.5390 2.00000 135 3.5717 2.00000 136 3.5731 2.00000 137 3.6640 2.00000 138 3.7284 2.00000 139 3.9161 2.00000 140 3.9169 2.00000 141 3.9773 2.00000 142 3.9784 2.00000 143 3.9942 2.00000 144 4.0159 2.00000 145 4.1628 2.00000 146 4.1762 2.00000 147 4.1780 2.00000 148 4.2342 2.00000 149 4.2655 2.00000 150 4.2901 2.00000 151 4.3293 2.00000 152 4.3493 2.00000 153 4.3633 2.00000 154 4.3830 2.00000 155 4.4426 2.00000 156 4.4475 2.00000 157 4.4970 2.00000 158 4.4976 2.00000 159 4.5058 2.00000 160 4.5075 2.00000 161 4.5346 2.00000 162 4.5771 2.00000 163 4.5988 2.00000 164 4.6898 2.00000 165 4.7022 2.00000 166 4.7650 2.00000 167 4.7815 2.00000 168 4.7825 2.00000 169 4.8872 2.00000 170 4.9164 2.00000 171 4.9532 2.00000 172 4.9549 2.00000 173 5.0603 2.00000 174 5.1160 2.00000 175 5.1290 2.00000 176 5.1423 2.00000 177 5.1555 2.00000 178 5.1752 2.00000 179 5.1858 2.00000 180 5.2184 2.00000 181 5.2602 2.00000 182 5.2862 2.00000 183 5.2895 2.00000 184 5.3080 2.00000 185 5.3187 2.00000 186 5.3257 2.00000 187 5.3262 2.00000 188 5.4318 2.00000 189 5.4350 2.00000 190 5.4763 2.00000 191 5.5255 2.00000 192 5.6108 2.00000 193 5.6243 2.00000 194 5.6546 2.00000 195 5.7392 2.00000 196 5.8078 2.00000 197 5.8090 2.00000 198 5.8096 2.00000 199 5.9398 2.00000 200 5.9471 2.00000 201 5.9536 2.00000 202 5.9651 2.00000 203 6.0191 2.00000 204 6.0590 2.00000 205 6.0685 2.00000 206 6.0804 2.00000 207 6.1133 2.00000 208 6.1436 2.00000 209 6.1443 2.00000 210 6.1524 2.00000 211 6.1541 2.00000 212 6.1585 2.00000 213 6.1794 2.00000 214 6.2096 2.00000 215 6.2639 2.00000 216 6.3227 2.00000 217 6.3393 2.00000 218 6.3622 2.00000 219 6.3827 2.00000 220 6.3852 2.00000 221 6.4609 2.00000 222 6.4708 2.00000 223 6.4711 2.00000 224 6.5126 2.00000 225 6.5142 2.00000 226 6.5431 2.00000 227 6.5473 2.00000 228 6.5478 2.00000 229 6.5820 2.00000 230 6.5843 2.00000 231 6.6044 2.00000 232 6.6184 2.00000 233 6.6388 2.00000 234 6.6453 2.00000 235 6.6864 2.00000 236 6.7460 2.00000 237 6.7652 2.00000 238 6.7676 2.00000 239 6.7716 2.00000 240 6.8059 2.00000 241 6.9377 2.00000 242 6.9630 2.00000 243 7.0435 2.00000 244 7.0464 2.00000 245 7.1060 2.00000 246 7.1090 2.00000 247 7.1763 2.00000 248 7.3213 2.00000 249 7.3799 2.00000 250 7.3833 2.00000 251 7.4229 2.00000 252 7.4238 2.00000 253 7.5060 2.00000 254 7.6494 2.00000 255 7.6847 2.00000 256 7.8163 2.00000 257 10.9229 0.00000 258 11.0507 0.00000 259 11.1485 0.00000 260 11.1603 0.00000 261 11.3097 0.00000 262 11.3335 0.00000 263 11.3436 0.00000 264 11.5427 0.00000 265 11.5453 0.00000 266 11.5584 0.00000 267 11.6241 0.00000 268 11.6244 0.00000 269 11.6565 0.00000 270 11.6669 0.00000 271 11.7160 0.00000 272 11.7724 0.00000 273 11.8461 0.00000 274 11.8954 0.00000 275 11.9040 0.00000 276 11.9696 0.00000 277 12.0314 0.00000 278 12.1091 0.00000 279 12.2550 0.00000 280 12.4198 0.00000 281 12.4535 0.00000 282 12.6743 0.00000 283 12.7161 0.00000 284 12.8278 0.00000 285 12.8804 0.00000 286 12.9669 0.00000 287 12.9861 0.00000 288 12.9948 0.00000 289 13.0288 0.00000 290 13.0536 0.00000 291 13.1217 0.00000 292 13.1237 0.00000 293 13.2189 0.00000 294 13.2472 0.00000 295 13.2608 0.00000 296 13.2771 0.00000 297 13.2814 0.00000 298 13.3216 0.00000 299 13.3378 0.00000 300 13.4613 0.00000 301 13.5737 0.00000 302 13.6017 0.00000 303 13.6679 0.00000 304 13.6888 0.00000 305 13.6964 0.00000 306 13.7013 0.00000 307 13.8057 0.00000 308 13.8430 0.00000 309 13.8619 0.00000 310 13.8649 0.00000 311 13.9018 0.00000 312 13.9052 0.00000 313 13.9096 0.00000 314 14.0356 0.00000 315 14.0641 0.00000 316 14.0643 0.00000 317 14.1649 0.00000 318 14.2207 0.00000 319 14.3034 0.00000 320 14.3036 0.00000 321 14.7104 0.00000 k-point 12 : -0.3333 -0.3333 0.3333 band No. band energies occupation 1 -6.9943 2.00000 2 -6.7281 2.00000 3 -6.6401 2.00000 4 -6.5961 2.00000 5 -6.3789 2.00000 6 -6.3329 2.00000 7 -6.2460 2.00000 8 -5.9881 2.00000 9 -5.6986 2.00000 10 -5.3703 2.00000 11 -5.3192 2.00000 12 -5.2899 2.00000 13 -5.0921 2.00000 14 -5.0452 2.00000 15 -4.9993 2.00000 16 -4.9700 2.00000 17 -4.9206 2.00000 18 -4.8440 2.00000 19 -4.7623 2.00000 20 -4.6853 2.00000 21 -4.6823 2.00000 22 -4.6106 2.00000 23 -4.5215 2.00000 24 -4.3977 2.00000 25 -4.3410 2.00000 26 -4.1755 2.00000 27 -4.1721 2.00000 28 -4.1550 2.00000 29 -4.0717 2.00000 30 -3.9223 2.00000 31 -3.9141 2.00000 32 -3.8583 2.00000 33 -3.8555 2.00000 34 -3.8462 2.00000 35 -3.7427 2.00000 36 -3.6425 2.00000 37 -3.6231 2.00000 38 -3.5723 2.00000 39 -3.5121 2.00000 40 -3.4753 2.00000 41 -3.4190 2.00000 42 -3.3719 2.00000 43 -3.3209 2.00000 44 -3.2568 2.00000 45 -3.1847 2.00000 46 -3.1403 2.00000 47 -3.0829 2.00000 48 -2.9785 2.00000 49 -2.8670 2.00000 50 -2.8213 2.00000 51 -2.8196 2.00000 52 -2.8173 2.00000 53 -2.8059 2.00000 54 -2.6588 2.00000 55 -2.6486 2.00000 56 -2.6215 2.00000 57 -2.5919 2.00000 58 -2.5359 2.00000 59 -2.5323 2.00000 60 -2.4764 2.00000 61 -2.4410 2.00000 62 -2.4281 2.00000 63 -2.3755 2.00000 64 -2.3687 2.00000 65 0.0085 2.00000 66 0.1392 2.00000 67 0.2666 2.00000 68 0.2708 2.00000 69 0.2828 2.00000 70 0.3351 2.00000 71 0.3408 2.00000 72 0.4308 2.00000 73 0.4409 2.00000 74 0.4619 2.00000 75 0.5219 2.00000 76 0.5411 2.00000 77 0.6051 2.00000 78 0.6061 2.00000 79 0.6491 2.00000 80 0.7075 2.00000 81 0.7155 2.00000 82 0.7987 2.00000 83 0.8405 2.00000 84 0.8893 2.00000 85 0.8967 2.00000 86 0.9371 2.00000 87 1.0023 2.00000 88 1.0101 2.00000 89 1.0468 2.00000 90 1.0574 2.00000 91 1.1297 2.00000 92 1.1518 2.00000 93 1.1943 2.00000 94 1.2402 2.00000 95 1.2510 2.00000 96 1.2554 2.00000 97 1.2668 2.00000 98 1.2762 2.00000 99 1.2862 2.00000 100 1.3783 2.00000 101 1.3822 2.00000 102 1.7988 2.00000 103 1.8291 2.00000 104 1.8347 2.00000 105 1.8654 2.00000 106 1.9519 2.00000 107 1.9885 2.00000 108 2.1228 2.00000 109 2.1336 2.00000 110 2.1470 2.00000 111 2.1600 2.00000 112 2.1725 2.00000 113 2.2074 2.00000 114 2.2197 2.00000 115 2.5170 2.00000 116 2.6511 2.00000 117 2.6526 2.00000 118 2.7711 2.00000 119 2.7950 2.00000 120 2.8039 2.00000 121 2.9617 2.00000 122 2.9842 2.00000 123 3.1069 2.00000 124 3.1156 2.00000 125 3.1239 2.00000 126 3.1284 2.00000 127 3.1394 2.00000 128 3.1849 2.00000 129 3.3665 2.00000 130 3.3707 2.00000 131 3.3791 2.00000 132 3.3887 2.00000 133 3.4470 2.00000 134 3.5390 2.00000 135 3.5717 2.00000 136 3.5731 2.00000 137 3.6640 2.00000 138 3.7284 2.00000 139 3.9161 2.00000 140 3.9169 2.00000 141 3.9773 2.00000 142 3.9784 2.00000 143 3.9942 2.00000 144 4.0159 2.00000 145 4.1628 2.00000 146 4.1762 2.00000 147 4.1780 2.00000 148 4.2342 2.00000 149 4.2655 2.00000 150 4.2901 2.00000 151 4.3293 2.00000 152 4.3493 2.00000 153 4.3633 2.00000 154 4.3830 2.00000 155 4.4426 2.00000 156 4.4475 2.00000 157 4.4970 2.00000 158 4.4976 2.00000 159 4.5058 2.00000 160 4.5075 2.00000 161 4.5346 2.00000 162 4.5771 2.00000 163 4.5988 2.00000 164 4.6898 2.00000 165 4.7022 2.00000 166 4.7650 2.00000 167 4.7815 2.00000 168 4.7825 2.00000 169 4.8872 2.00000 170 4.9164 2.00000 171 4.9532 2.00000 172 4.9549 2.00000 173 5.0603 2.00000 174 5.1160 2.00000 175 5.1290 2.00000 176 5.1423 2.00000 177 5.1555 2.00000 178 5.1752 2.00000 179 5.1858 2.00000 180 5.2184 2.00000 181 5.2602 2.00000 182 5.2862 2.00000 183 5.2895 2.00000 184 5.3080 2.00000 185 5.3187 2.00000 186 5.3257 2.00000 187 5.3262 2.00000 188 5.4318 2.00000 189 5.4350 2.00000 190 5.4763 2.00000 191 5.5255 2.00000 192 5.6108 2.00000 193 5.6243 2.00000 194 5.6546 2.00000 195 5.7392 2.00000 196 5.8078 2.00000 197 5.8090 2.00000 198 5.8096 2.00000 199 5.9398 2.00000 200 5.9471 2.00000 201 5.9536 2.00000 202 5.9651 2.00000 203 6.0191 2.00000 204 6.0590 2.00000 205 6.0685 2.00000 206 6.0804 2.00000 207 6.1133 2.00000 208 6.1436 2.00000 209 6.1443 2.00000 210 6.1524 2.00000 211 6.1541 2.00000 212 6.1585 2.00000 213 6.1794 2.00000 214 6.2096 2.00000 215 6.2639 2.00000 216 6.3227 2.00000 217 6.3393 2.00000 218 6.3622 2.00000 219 6.3827 2.00000 220 6.3852 2.00000 221 6.4609 2.00000 222 6.4708 2.00000 223 6.4711 2.00000 224 6.5126 2.00000 225 6.5142 2.00000 226 6.5431 2.00000 227 6.5473 2.00000 228 6.5478 2.00000 229 6.5820 2.00000 230 6.5843 2.00000 231 6.6044 2.00000 232 6.6184 2.00000 233 6.6388 2.00000 234 6.6453 2.00000 235 6.6864 2.00000 236 6.7460 2.00000 237 6.7652 2.00000 238 6.7676 2.00000 239 6.7716 2.00000 240 6.8059 2.00000 241 6.9377 2.00000 242 6.9630 2.00000 243 7.0435 2.00000 244 7.0464 2.00000 245 7.1060 2.00000 246 7.1090 2.00000 247 7.1763 2.00000 248 7.3213 2.00000 249 7.3799 2.00000 250 7.3833 2.00000 251 7.4229 2.00000 252 7.4238 2.00000 253 7.5060 2.00000 254 7.6494 2.00000 255 7.6847 2.00000 256 7.8163 2.00000 257 10.9229 0.00000 258 11.0507 0.00000 259 11.1485 0.00000 260 11.1603 0.00000 261 11.3097 0.00000 262 11.3335 0.00000 263 11.3436 0.00000 264 11.5427 0.00000 265 11.5453 0.00000 266 11.5584 0.00000 267 11.6241 0.00000 268 11.6244 0.00000 269 11.6565 0.00000 270 11.6669 0.00000 271 11.7160 0.00000 272 11.7724 0.00000 273 11.8461 0.00000 274 11.8954 0.00000 275 11.9040 0.00000 276 11.9696 0.00000 277 12.0314 0.00000 278 12.1091 0.00000 279 12.2550 0.00000 280 12.4198 0.00000 281 12.4535 0.00000 282 12.6743 0.00000 283 12.7161 0.00000 284 12.8278 0.00000 285 12.8804 0.00000 286 12.9669 0.00000 287 12.9861 0.00000 288 12.9948 0.00000 289 13.0288 0.00000 290 13.0536 0.00000 291 13.1217 0.00000 292 13.1237 0.00000 293 13.2189 0.00000 294 13.2472 0.00000 295 13.2608 0.00000 296 13.2771 0.00000 297 13.2814 0.00000 298 13.3216 0.00000 299 13.3378 0.00000 300 13.4613 0.00000 301 13.5737 0.00000 302 13.6017 0.00000 303 13.6679 0.00000 304 13.6888 0.00000 305 13.6964 0.00000 306 13.7012 0.00000 307 13.8057 0.00000 308 13.8642 0.00000 309 13.8649 0.00000 310 13.9018 0.00000 311 13.9044 0.00000 312 13.9052 0.00000 313 13.9138 0.00000 314 14.0641 0.00000 315 14.0643 0.00000 316 14.0841 0.00000 317 14.1462 0.00000 318 14.1644 0.00000 319 14.2067 0.00000 320 14.2654 0.00000 321 14.5330 0.00000 k-point 13 : -0.3333 0.3333 -0.3333 band No. band energies occupation 1 -6.9941 2.00000 2 -6.7286 2.00000 3 -6.6405 2.00000 4 -6.5959 2.00000 5 -6.3780 2.00000 6 -6.3333 2.00000 7 -6.2463 2.00000 8 -5.9872 2.00000 9 -5.6971 2.00000 10 -5.3735 2.00000 11 -5.3179 2.00000 12 -5.2890 2.00000 13 -5.0921 2.00000 14 -5.0475 2.00000 15 -5.0022 2.00000 16 -4.9730 2.00000 17 -4.9197 2.00000 18 -4.8441 2.00000 19 -4.7625 2.00000 20 -4.6843 2.00000 21 -4.6785 2.00000 22 -4.6131 2.00000 23 -4.5213 2.00000 24 -4.3989 2.00000 25 -4.3352 2.00000 26 -4.1691 2.00000 27 -4.1656 2.00000 28 -4.1550 2.00000 29 -4.0728 2.00000 30 -3.9221 2.00000 31 -3.9140 2.00000 32 -3.8529 2.00000 33 -3.8501 2.00000 34 -3.8459 2.00000 35 -3.7659 2.00000 36 -3.6424 2.00000 37 -3.6237 2.00000 38 -3.5723 2.00000 39 -3.5264 2.00000 40 -3.4556 2.00000 41 -3.4356 2.00000 42 -3.3719 2.00000 43 -3.3204 2.00000 44 -3.2444 2.00000 45 -3.1972 2.00000 46 -3.1424 2.00000 47 -3.0845 2.00000 48 -2.9781 2.00000 49 -2.8627 2.00000 50 -2.8240 2.00000 51 -2.8224 2.00000 52 -2.8069 2.00000 53 -2.8018 2.00000 54 -2.6726 2.00000 55 -2.6458 2.00000 56 -2.6167 2.00000 57 -2.5812 2.00000 58 -2.5483 2.00000 59 -2.4980 2.00000 60 -2.4746 2.00000 61 -2.4690 2.00000 62 -2.4022 2.00000 63 -2.3871 2.00000 64 -2.3804 2.00000 65 -0.0230 2.00000 66 0.1412 2.00000 67 0.2761 2.00000 68 0.2864 2.00000 69 0.2971 2.00000 70 0.3360 2.00000 71 0.3408 2.00000 72 0.4335 2.00000 73 0.4407 2.00000 74 0.4472 2.00000 75 0.5186 2.00000 76 0.5350 2.00000 77 0.5992 2.00000 78 0.5999 2.00000 79 0.6497 2.00000 80 0.7052 2.00000 81 0.7160 2.00000 82 0.8010 2.00000 83 0.8515 2.00000 84 0.8947 2.00000 85 0.8999 2.00000 86 0.9322 2.00000 87 1.0146 2.00000 88 1.0374 2.00000 89 1.0435 2.00000 90 1.0541 2.00000 91 1.1224 2.00000 92 1.1518 2.00000 93 1.2306 2.00000 94 1.2325 2.00000 95 1.2411 2.00000 96 1.2464 2.00000 97 1.2652 2.00000 98 1.2811 2.00000 99 1.2880 2.00000 100 1.3599 2.00000 101 1.3664 2.00000 102 1.7919 2.00000 103 1.8357 2.00000 104 1.8408 2.00000 105 1.8623 2.00000 106 1.9553 2.00000 107 1.9877 2.00000 108 2.1253 2.00000 109 2.1280 2.00000 110 2.1346 2.00000 111 2.1625 2.00000 112 2.1737 2.00000 113 2.2037 2.00000 114 2.2125 2.00000 115 2.5298 2.00000 116 2.6547 2.00000 117 2.6611 2.00000 118 2.7483 2.00000 119 2.8004 2.00000 120 2.8043 2.00000 121 2.9679 2.00000 122 2.9775 2.00000 123 3.1134 2.00000 124 3.1188 2.00000 125 3.1273 2.00000 126 3.1367 2.00000 127 3.1381 2.00000 128 3.2028 2.00000 129 3.3643 2.00000 130 3.3730 2.00000 131 3.3764 2.00000 132 3.3891 2.00000 133 3.4538 2.00000 134 3.5327 2.00000 135 3.5736 2.00000 136 3.5747 2.00000 137 3.6287 2.00000 138 3.7295 2.00000 139 3.9186 2.00000 140 3.9194 2.00000 141 3.9591 2.00000 142 3.9758 2.00000 143 3.9804 2.00000 144 4.0252 2.00000 145 4.1481 2.00000 146 4.1526 2.00000 147 4.1746 2.00000 148 4.2126 2.00000 149 4.2653 2.00000 150 4.3253 2.00000 151 4.3523 2.00000 152 4.3631 2.00000 153 4.3690 2.00000 154 4.3888 2.00000 155 4.3979 2.00000 156 4.4463 2.00000 157 4.5042 2.00000 158 4.5106 2.00000 159 4.5174 2.00000 160 4.5269 2.00000 161 4.5404 2.00000 162 4.5744 2.00000 163 4.5787 2.00000 164 4.6967 2.00000 165 4.7184 2.00000 166 4.7590 2.00000 167 4.7891 2.00000 168 4.7907 2.00000 169 4.8869 2.00000 170 4.9128 2.00000 171 4.9494 2.00000 172 4.9576 2.00000 173 5.0370 2.00000 174 5.1299 2.00000 175 5.1391 2.00000 176 5.1407 2.00000 177 5.1574 2.00000 178 5.1786 2.00000 179 5.1928 2.00000 180 5.2055 2.00000 181 5.2633 2.00000 182 5.2918 2.00000 183 5.3111 2.00000 184 5.3180 2.00000 185 5.3207 2.00000 186 5.3230 2.00000 187 5.3405 2.00000 188 5.4159 2.00000 189 5.4372 2.00000 190 5.4880 2.00000 191 5.5295 2.00000 192 5.5847 2.00000 193 5.6038 2.00000 194 5.6325 2.00000 195 5.7183 2.00000 196 5.8051 2.00000 197 5.8291 2.00000 198 5.8736 2.00000 199 5.9069 2.00000 200 5.9163 2.00000 201 5.9457 2.00000 202 5.9993 2.00000 203 6.0306 2.00000 204 6.0596 2.00000 205 6.0802 2.00000 206 6.0821 2.00000 207 6.1009 2.00000 208 6.1051 2.00000 209 6.1210 2.00000 210 6.1412 2.00000 211 6.1427 2.00000 212 6.1528 2.00000 213 6.1933 2.00000 214 6.2094 2.00000 215 6.2505 2.00000 216 6.3353 2.00000 217 6.3516 2.00000 218 6.3708 2.00000 219 6.4052 2.00000 220 6.4213 2.00000 221 6.4231 2.00000 222 6.4331 2.00000 223 6.4728 2.00000 224 6.4855 2.00000 225 6.5028 2.00000 226 6.5515 2.00000 227 6.5596 2.00000 228 6.5604 2.00000 229 6.5684 2.00000 230 6.5738 2.00000 231 6.5806 2.00000 232 6.6251 2.00000 233 6.6445 2.00000 234 6.6631 2.00000 235 6.7228 2.00000 236 6.7556 2.00000 237 6.7867 2.00000 238 6.7874 2.00000 239 6.8096 2.00000 240 6.8109 2.00000 241 6.9089 2.00000 242 6.9299 2.00000 243 7.0286 2.00000 244 7.0435 2.00000 245 7.0932 2.00000 246 7.1229 2.00000 247 7.1719 2.00000 248 7.3190 2.00000 249 7.3871 2.00000 250 7.3944 2.00000 251 7.3970 2.00000 252 7.4488 2.00000 253 7.5253 2.00000 254 7.6369 2.00000 255 7.6870 2.00000 256 7.8054 2.00000 257 10.9374 0.00000 258 11.0675 0.00000 259 11.1495 0.00000 260 11.1606 0.00000 261 11.2472 0.00000 262 11.3033 0.00000 263 11.3254 0.00000 264 11.5322 0.00000 265 11.5348 0.00000 266 11.6219 0.00000 267 11.6232 0.00000 268 11.6591 0.00000 269 11.6757 0.00000 270 11.6781 0.00000 271 11.7174 0.00000 272 11.7784 0.00000 273 11.7833 0.00000 274 11.9113 0.00000 275 11.9192 0.00000 276 11.9825 0.00000 277 12.0276 0.00000 278 12.1262 0.00000 279 12.2381 0.00000 280 12.4420 0.00000 281 12.4458 0.00000 282 12.6687 0.00000 283 12.6871 0.00000 284 12.8193 0.00000 285 12.8827 0.00000 286 12.9453 0.00000 287 13.0014 0.00000 288 13.0283 0.00000 289 13.0423 0.00000 290 13.0667 0.00000 291 13.1133 0.00000 292 13.1229 0.00000 293 13.1974 0.00000 294 13.2235 0.00000 295 13.2763 0.00000 296 13.2878 0.00000 297 13.2956 0.00000 298 13.3153 0.00000 299 13.3384 0.00000 300 13.4740 0.00000 301 13.5829 0.00000 302 13.6207 0.00000 303 13.6466 0.00000 304 13.6606 0.00000 305 13.6941 0.00000 306 13.7048 0.00000 307 13.8154 0.00000 308 13.8353 0.00000 309 13.8505 0.00000 310 13.8939 0.00000 311 13.8949 0.00000 312 13.9014 0.00000 313 13.9036 0.00000 314 14.0395 0.00000 315 14.0420 0.00000 316 14.0489 0.00000 317 14.0651 0.00000 318 14.1262 0.00000 319 14.1596 0.00000 320 14.3056 0.00000 321 14.3140 0.00000 k-point 14 : 0.3333 -0.3333 -0.3333 band No. band energies occupation 1 -6.9941 2.00000 2 -6.7286 2.00000 3 -6.6405 2.00000 4 -6.5959 2.00000 5 -6.3780 2.00000 6 -6.3333 2.00000 7 -6.2463 2.00000 8 -5.9872 2.00000 9 -5.6971 2.00000 10 -5.3735 2.00000 11 -5.3179 2.00000 12 -5.2890 2.00000 13 -5.0921 2.00000 14 -5.0475 2.00000 15 -5.0022 2.00000 16 -4.9730 2.00000 17 -4.9197 2.00000 18 -4.8441 2.00000 19 -4.7625 2.00000 20 -4.6843 2.00000 21 -4.6785 2.00000 22 -4.6131 2.00000 23 -4.5213 2.00000 24 -4.3989 2.00000 25 -4.3352 2.00000 26 -4.1691 2.00000 27 -4.1656 2.00000 28 -4.1550 2.00000 29 -4.0728 2.00000 30 -3.9221 2.00000 31 -3.9140 2.00000 32 -3.8529 2.00000 33 -3.8501 2.00000 34 -3.8459 2.00000 35 -3.7659 2.00000 36 -3.6424 2.00000 37 -3.6237 2.00000 38 -3.5723 2.00000 39 -3.5264 2.00000 40 -3.4556 2.00000 41 -3.4356 2.00000 42 -3.3719 2.00000 43 -3.3204 2.00000 44 -3.2444 2.00000 45 -3.1972 2.00000 46 -3.1424 2.00000 47 -3.0845 2.00000 48 -2.9781 2.00000 49 -2.8627 2.00000 50 -2.8240 2.00000 51 -2.8224 2.00000 52 -2.8069 2.00000 53 -2.8018 2.00000 54 -2.6726 2.00000 55 -2.6458 2.00000 56 -2.6167 2.00000 57 -2.5812 2.00000 58 -2.5483 2.00000 59 -2.4980 2.00000 60 -2.4746 2.00000 61 -2.4690 2.00000 62 -2.4022 2.00000 63 -2.3871 2.00000 64 -2.3804 2.00000 65 -0.0230 2.00000 66 0.1412 2.00000 67 0.2761 2.00000 68 0.2864 2.00000 69 0.2971 2.00000 70 0.3360 2.00000 71 0.3408 2.00000 72 0.4335 2.00000 73 0.4407 2.00000 74 0.4472 2.00000 75 0.5186 2.00000 76 0.5350 2.00000 77 0.5992 2.00000 78 0.5999 2.00000 79 0.6497 2.00000 80 0.7052 2.00000 81 0.7160 2.00000 82 0.8010 2.00000 83 0.8515 2.00000 84 0.8947 2.00000 85 0.8999 2.00000 86 0.9322 2.00000 87 1.0146 2.00000 88 1.0374 2.00000 89 1.0435 2.00000 90 1.0541 2.00000 91 1.1224 2.00000 92 1.1518 2.00000 93 1.2306 2.00000 94 1.2325 2.00000 95 1.2411 2.00000 96 1.2464 2.00000 97 1.2652 2.00000 98 1.2811 2.00000 99 1.2880 2.00000 100 1.3599 2.00000 101 1.3664 2.00000 102 1.7919 2.00000 103 1.8357 2.00000 104 1.8408 2.00000 105 1.8623 2.00000 106 1.9553 2.00000 107 1.9877 2.00000 108 2.1253 2.00000 109 2.1280 2.00000 110 2.1346 2.00000 111 2.1625 2.00000 112 2.1737 2.00000 113 2.2037 2.00000 114 2.2125 2.00000 115 2.5298 2.00000 116 2.6547 2.00000 117 2.6611 2.00000 118 2.7483 2.00000 119 2.8004 2.00000 120 2.8043 2.00000 121 2.9679 2.00000 122 2.9775 2.00000 123 3.1134 2.00000 124 3.1188 2.00000 125 3.1273 2.00000 126 3.1367 2.00000 127 3.1381 2.00000 128 3.2028 2.00000 129 3.3643 2.00000 130 3.3730 2.00000 131 3.3764 2.00000 132 3.3891 2.00000 133 3.4538 2.00000 134 3.5327 2.00000 135 3.5736 2.00000 136 3.5747 2.00000 137 3.6287 2.00000 138 3.7295 2.00000 139 3.9185 2.00000 140 3.9194 2.00000 141 3.9591 2.00000 142 3.9758 2.00000 143 3.9804 2.00000 144 4.0252 2.00000 145 4.1481 2.00000 146 4.1526 2.00000 147 4.1745 2.00000 148 4.2126 2.00000 149 4.2653 2.00000 150 4.3253 2.00000 151 4.3523 2.00000 152 4.3631 2.00000 153 4.3690 2.00000 154 4.3888 2.00000 155 4.3979 2.00000 156 4.4463 2.00000 157 4.5042 2.00000 158 4.5106 2.00000 159 4.5174 2.00000 160 4.5269 2.00000 161 4.5404 2.00000 162 4.5744 2.00000 163 4.5787 2.00000 164 4.6967 2.00000 165 4.7184 2.00000 166 4.7590 2.00000 167 4.7891 2.00000 168 4.7907 2.00000 169 4.8869 2.00000 170 4.9128 2.00000 171 4.9494 2.00000 172 4.9576 2.00000 173 5.0370 2.00000 174 5.1299 2.00000 175 5.1391 2.00000 176 5.1407 2.00000 177 5.1574 2.00000 178 5.1786 2.00000 179 5.1928 2.00000 180 5.2055 2.00000 181 5.2633 2.00000 182 5.2918 2.00000 183 5.3111 2.00000 184 5.3180 2.00000 185 5.3207 2.00000 186 5.3230 2.00000 187 5.3405 2.00000 188 5.4159 2.00000 189 5.4372 2.00000 190 5.4880 2.00000 191 5.5295 2.00000 192 5.5847 2.00000 193 5.6038 2.00000 194 5.6325 2.00000 195 5.7183 2.00000 196 5.8051 2.00000 197 5.8291 2.00000 198 5.8736 2.00000 199 5.9069 2.00000 200 5.9163 2.00000 201 5.9457 2.00000 202 5.9993 2.00000 203 6.0306 2.00000 204 6.0596 2.00000 205 6.0802 2.00000 206 6.0821 2.00000 207 6.1009 2.00000 208 6.1051 2.00000 209 6.1210 2.00000 210 6.1412 2.00000 211 6.1427 2.00000 212 6.1528 2.00000 213 6.1933 2.00000 214 6.2094 2.00000 215 6.2505 2.00000 216 6.3353 2.00000 217 6.3516 2.00000 218 6.3708 2.00000 219 6.4052 2.00000 220 6.4213 2.00000 221 6.4231 2.00000 222 6.4331 2.00000 223 6.4728 2.00000 224 6.4855 2.00000 225 6.5028 2.00000 226 6.5515 2.00000 227 6.5596 2.00000 228 6.5604 2.00000 229 6.5684 2.00000 230 6.5738 2.00000 231 6.5806 2.00000 232 6.6251 2.00000 233 6.6445 2.00000 234 6.6631 2.00000 235 6.7228 2.00000 236 6.7556 2.00000 237 6.7867 2.00000 238 6.7874 2.00000 239 6.8096 2.00000 240 6.8109 2.00000 241 6.9089 2.00000 242 6.9299 2.00000 243 7.0286 2.00000 244 7.0435 2.00000 245 7.0932 2.00000 246 7.1229 2.00000 247 7.1719 2.00000 248 7.3190 2.00000 249 7.3871 2.00000 250 7.3944 2.00000 251 7.3970 2.00000 252 7.4488 2.00000 253 7.5253 2.00000 254 7.6369 2.00000 255 7.6870 2.00000 256 7.8054 2.00000 257 10.9374 0.00000 258 11.0675 0.00000 259 11.1495 0.00000 260 11.1606 0.00000 261 11.2472 0.00000 262 11.3033 0.00000 263 11.3254 0.00000 264 11.5322 0.00000 265 11.5348 0.00000 266 11.6219 0.00000 267 11.6232 0.00000 268 11.6591 0.00000 269 11.6757 0.00000 270 11.6781 0.00000 271 11.7174 0.00000 272 11.7784 0.00000 273 11.7833 0.00000 274 11.9113 0.00000 275 11.9192 0.00000 276 11.9825 0.00000 277 12.0276 0.00000 278 12.1262 0.00000 279 12.2381 0.00000 280 12.4420 0.00000 281 12.4458 0.00000 282 12.6687 0.00000 283 12.6871 0.00000 284 12.8193 0.00000 285 12.8827 0.00000 286 12.9453 0.00000 287 13.0014 0.00000 288 13.0283 0.00000 289 13.0423 0.00000 290 13.0667 0.00000 291 13.1133 0.00000 292 13.1229 0.00000 293 13.1974 0.00000 294 13.2235 0.00000 295 13.2763 0.00000 296 13.2878 0.00000 297 13.2956 0.00000 298 13.3153 0.00000 299 13.3384 0.00000 300 13.4740 0.00000 301 13.5829 0.00000 302 13.6207 0.00000 303 13.6466 0.00000 304 13.6606 0.00000 305 13.6941 0.00000 306 13.7049 0.00000 307 13.8154 0.00000 308 13.8353 0.00000 309 13.8387 0.00000 310 13.8939 0.00000 311 13.8949 0.00000 312 13.9014 0.00000 313 13.9036 0.00000 314 14.0395 0.00000 315 14.0489 0.00000 316 14.0651 0.00000 317 14.1261 0.00000 318 14.1350 0.00000 319 14.2027 0.00000 320 14.3140 0.00000 321 14.5446 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 18.077 25.218 -0.000 0.001 -0.000 -0.000 0.001 -0.000 25.218 35.186 -0.000 0.001 -0.000 -0.000 0.001 -0.001 -0.000 -0.000 4.122 0.000 0.000 7.679 0.000 0.000 0.001 0.001 0.000 4.122 -0.000 0.000 7.679 -0.000 -0.000 -0.000 0.000 -0.000 4.122 0.000 -0.000 7.679 -0.000 -0.000 7.679 0.000 0.000 14.317 0.000 0.000 0.001 0.001 0.000 7.679 -0.000 0.000 14.316 -0.000 -0.000 -0.001 0.000 -0.000 7.679 0.000 -0.000 14.317 total augmentation occupancy for first ion, spin component: 1 7.934 -3.577 -0.000 -0.041 0.021 0.000 0.016 -0.008 -3.577 1.754 0.000 0.023 -0.010 -0.000 -0.008 0.004 -0.000 0.000 3.942 0.000 -0.014 -1.067 -0.000 0.004 -0.041 0.023 0.000 3.911 -0.001 -0.000 -1.055 0.000 0.021 -0.010 -0.014 -0.001 3.942 0.004 0.000 -1.067 0.000 -0.000 -1.067 -0.000 0.004 0.304 0.000 -0.001 0.016 -0.008 -0.000 -1.055 0.000 0.000 0.300 -0.000 -0.008 0.004 0.004 0.000 -1.067 -0.001 -0.000 0.304 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- CHARGE: cpu time 1.3190: real time 1.3205 FORLOC: cpu time 0.0147: real time 0.0148 FORNL : cpu time 6.1876: real time 6.1889 STRESS: cpu time 14.8977: real time 14.9205 FORCOR: cpu time 0.0397: real time 0.0398 FORHAR: cpu time 0.0124: real time 0.0124 MIXING: cpu time 0.0514: real time 0.0514 OFIELD: cpu time 0.0001: real time 0.0001 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 710.18971 710.18971 710.18971 Ewald -6077.89788 -6078.32003 -6004.44276 -16.83427 -0.00035 0.00001 Hartree 671.78814 671.75355 714.60803 -5.66534 -0.00003 -0.00000 E(xc) -1819.51997 -1819.52146 -1817.87767 0.04910 0.00000 -0.00000 Local -1292.49439 -1292.07067 -1399.96717 22.79324 0.00035 -0.00001 n-local 2163.23831 2163.19010 2149.37881 -0.95651 -0.00005 0.00000 augment -367.27696 -367.27777 -366.60534 0.10149 0.00000 -0.00000 Kinetic 6012.46884 6012.64492 6015.16835 -1.96721 0.00006 -0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.49581 0.58835 0.45197 -2.47948 -0.00001 0.00000 in kB 0.59466 0.70564 0.54208 -2.97379 -0.00002 0.00000 external pressure = 0.61 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1335.86 direct lattice vectors reciprocal lattice vectors 12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000 0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000 0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925 length of vectors 12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.541E+00 -.103E-02 -.114E+01 -.407E+00 0.146E-02 0.903E+00 -.172E+00 0.350E-03 0.240E+00 -.198E-07 -.696E-08 -.108E-05 -.541E+00 0.163E-02 -.114E+01 0.407E+00 -.204E-02 0.903E+00 0.172E+00 -.479E-03 0.240E+00 -.260E-09 0.125E-08 -.845E-06 0.488E+00 0.141E-02 -.867E+00 -.346E+00 -.131E-02 0.944E+00 -.604E-01 -.174E-03 -.760E-01 -.279E-07 -.230E-07 0.576E-06 -.488E+00 -.944E-03 -.867E+00 0.346E+00 0.860E-03 0.944E+00 0.604E-01 0.172E-03 -.760E-01 0.435E-07 -.311E-07 0.135E-05 0.541E+00 -.193E-02 -.114E+01 -.407E+00 0.236E-02 0.903E+00 -.172E+00 0.487E-03 0.240E+00 -.624E-08 0.984E-08 -.104E-05 -.541E+00 0.186E-02 -.114E+01 0.407E+00 -.226E-02 0.903E+00 0.172E+00 -.497E-03 0.240E+00 0.245E-07 -.102E-07 -.866E-06 0.488E+00 0.152E-02 -.867E+00 -.347E+00 -.139E-02 0.944E+00 -.606E-01 -.229E-03 -.760E-01 -.371E-07 0.242E-07 0.573E-06 -.488E+00 -.152E-02 -.867E+00 0.347E+00 0.138E-02 0.945E+00 0.606E-01 0.259E-03 -.759E-01 0.365E-07 0.317E-07 0.134E-05 0.541E+00 -.201E-02 -.114E+01 -.407E+00 0.242E-02 0.903E+00 -.172E+00 0.511E-03 0.240E+00 -.169E-07 -.326E-09 -.108E-05 -.541E+00 0.173E-02 -.114E+01 0.407E+00 -.215E-02 0.903E+00 0.172E+00 -.478E-03 0.240E+00 0.998E-09 0.101E-08 -.840E-06 0.488E+00 0.124E-02 -.867E+00 -.346E+00 -.113E-02 0.944E+00 -.604E-01 -.177E-03 -.760E-01 -.232E-07 -.953E-08 0.573E-06 -.488E+00 -.145E-02 -.867E+00 0.346E+00 0.134E-02 0.944E+00 0.604E-01 0.182E-03 -.760E-01 0.388E-07 -.289E-07 0.135E-05 0.541E+00 -.193E-02 -.114E+01 -.407E+00 0.235E-02 0.903E+00 -.172E+00 0.497E-03 0.240E+00 -.330E-08 0.102E-07 -.105E-05 -.541E+00 0.172E-02 -.114E+01 0.407E+00 -.212E-02 0.903E+00 0.172E+00 -.498E-03 0.240E+00 0.217E-07 -.151E-07 -.861E-06 0.488E+00 0.145E-02 -.867E+00 -.347E+00 -.131E-02 0.944E+00 -.606E-01 -.229E-03 -.760E-01 -.474E-07 0.277E-07 0.577E-06 -.488E+00 -.127E-02 -.867E+00 0.347E+00 0.121E-02 0.944E+00 0.606E-01 0.127E-03 -.759E-01 0.452E-07 0.304E-07 0.133E-05 0.541E+00 -.934E-03 -.114E+01 -.407E+00 0.137E-02 0.903E+00 -.172E+00 0.335E-03 0.240E+00 -.650E-08 -.161E-07 -.108E-05 -.541E+00 0.173E-02 -.114E+01 0.407E+00 -.213E-02 0.903E+00 0.172E+00 -.495E-03 0.240E+00 0.228E-07 0.649E-08 -.862E-06 0.488E+00 0.139E-02 -.867E+00 -.347E+00 -.130E-02 0.944E+00 -.605E-01 -.171E-03 -.760E-01 -.537E-07 -.174E-07 0.569E-06 -.488E+00 -.960E-03 -.867E+00 0.347E+00 0.871E-03 0.944E+00 0.605E-01 0.174E-03 -.760E-01 0.392E-07 -.369E-07 0.134E-05 0.541E+00 -.193E-02 -.114E+01 -.407E+00 0.236E-02 0.903E+00 -.172E+00 0.489E-03 0.240E+00 -.244E-07 0.689E-08 -.105E-05 -.541E+00 0.187E-02 -.114E+01 0.407E+00 -.227E-02 0.903E+00 0.172E+00 -.497E-03 0.240E+00 0.444E-08 0.253E-08 -.857E-06 0.488E+00 0.133E-02 -.867E+00 -.347E+00 -.123E-02 0.944E+00 -.605E-01 -.178E-03 -.760E-01 -.489E-07 0.575E-08 0.571E-06 -.488E+00 -.171E-02 -.867E+00 0.347E+00 0.153E-02 0.945E+00 0.605E-01 0.310E-03 -.759E-01 0.511E-07 0.341E-07 0.133E-05 0.541E+00 -.192E-02 -.114E+01 -.407E+00 0.233E-02 0.903E+00 -.172E+00 0.496E-03 0.240E+00 -.141E-07 -.922E-08 -.107E-05 -.541E+00 0.182E-02 -.114E+01 0.407E+00 -.223E-02 0.903E+00 0.172E+00 -.494E-03 0.240E+00 0.246E-07 0.993E-08 -.850E-06 0.488E+00 0.122E-02 -.867E+00 -.347E+00 -.112E-02 0.944E+00 -.605E-01 -.174E-03 -.760E-01 -.614E-07 -.165E-07 0.576E-06 -.488E+00 -.147E-02 -.867E+00 0.347E+00 0.136E-02 0.944E+00 0.605E-01 0.184E-03 -.760E-01 0.374E-07 -.267E-07 0.134E-05 0.541E+00 -.193E-02 -.114E+01 -.407E+00 0.234E-02 0.903E+00 -.172E+00 0.499E-03 0.240E+00 -.254E-07 0.418E-08 -.104E-05 -.541E+00 0.173E-02 -.114E+01 0.407E+00 -.213E-02 0.903E+00 0.172E+00 -.498E-03 0.240E+00 0.385E-08 -.592E-09 -.863E-06 0.488E+00 0.126E-02 -.867E+00 -.347E+00 -.115E-02 0.944E+00 -.605E-01 -.178E-03 -.760E-01 -.391E-07 0.190E-07 0.572E-06 -.488E+00 -.146E-02 -.867E+00 0.347E+00 0.137E-02 0.944E+00 0.605E-01 0.177E-03 -.760E-01 0.373E-07 0.342E-07 0.132E-05 0.541E+00 -.928E-03 -.114E+01 -.407E+00 0.137E-02 0.903E+00 -.172E+00 0.333E-03 0.240E+00 -.250E-07 -.399E-08 -.107E-05 -.541E+00 0.173E-02 -.114E+01 0.407E+00 -.214E-02 0.903E+00 0.172E+00 -.497E-03 0.240E+00 0.504E-08 0.320E-08 -.851E-06 0.488E+00 0.141E-02 -.867E+00 -.347E+00 -.131E-02 0.944E+00 -.605E-01 -.174E-03 -.760E-01 -.395E-07 -.202E-07 0.582E-06 -.488E+00 -.944E-03 -.867E+00 0.347E+00 0.860E-03 0.944E+00 0.605E-01 0.172E-03 -.760E-01 0.465E-07 -.289E-07 0.135E-05 0.541E+00 -.194E-02 -.114E+01 -.407E+00 0.237E-02 0.903E+00 -.172E+00 0.488E-03 0.240E+00 -.213E-08 0.690E-08 -.104E-05 -.541E+00 0.186E-02 -.114E+01 0.407E+00 -.226E-02 0.903E+00 0.172E+00 -.498E-03 0.240E+00 0.180E-07 -.113E-07 -.872E-06 0.488E+00 0.132E-02 -.867E+00 -.347E+00 -.123E-02 0.944E+00 -.605E-01 -.174E-03 -.760E-01 -.401E-07 0.268E-07 0.579E-06 -.488E+00 -.172E-02 -.867E+00 0.347E+00 0.154E-02 0.945E+00 0.605E-01 0.314E-03 -.759E-01 0.339E-07 0.324E-07 0.133E-05 0.541E+00 -.191E-02 -.114E+01 -.407E+00 0.232E-02 0.903E+00 -.172E+00 0.494E-03 0.240E+00 -.125E-07 -.467E-08 -.107E-05 -.541E+00 0.183E-02 -.114E+01 0.407E+00 -.224E-02 0.903E+00 0.172E+00 -.496E-03 0.240E+00 -.352E-08 -.550E-09 -.851E-06 0.488E+00 0.124E-02 -.867E+00 -.347E+00 -.113E-02 0.944E+00 -.605E-01 -.177E-03 -.760E-01 -.255E-07 -.989E-08 0.575E-06 -.488E+00 -.145E-02 -.867E+00 0.347E+00 0.134E-02 0.944E+00 0.605E-01 0.182E-03 -.760E-01 0.484E-07 -.351E-07 0.135E-05 0.541E+00 -.193E-02 -.114E+01 -.407E+00 0.235E-02 0.903E+00 -.172E+00 0.498E-03 0.240E+00 -.715E-08 0.148E-07 -.105E-05 -.541E+00 0.172E-02 -.114E+01 0.407E+00 -.212E-02 0.903E+00 0.172E+00 -.499E-03 0.240E+00 0.210E-07 -.127E-07 -.864E-06 0.488E+00 0.125E-02 -.867E+00 -.347E+00 -.115E-02 0.944E+00 -.605E-01 -.174E-03 -.760E-01 -.427E-07 0.185E-07 0.576E-06 -.488E+00 -.147E-02 -.867E+00 0.347E+00 0.137E-02 0.944E+00 0.605E-01 0.182E-03 -.760E-01 0.529E-07 0.311E-07 0.133E-05 0.541E+00 -.833E-03 -.114E+01 -.407E+00 0.128E-02 0.903E+00 -.172E+00 0.317E-03 0.240E+00 -.605E-08 -.120E-07 -.108E-05 -.541E+00 0.183E-02 -.114E+01 0.407E+00 -.222E-02 0.903E+00 0.172E+00 -.512E-03 0.240E+00 0.258E-07 0.124E-07 -.862E-06 0.488E+00 0.143E-02 -.867E+00 -.347E+00 -.133E-02 0.944E+00 -.605E-01 -.176E-03 -.760E-01 -.443E-07 -.193E-07 0.572E-06 -.488E+00 -.929E-03 -.867E+00 0.347E+00 0.849E-03 0.944E+00 0.605E-01 0.169E-03 -.760E-01 0.340E-07 -.432E-07 0.133E-05 0.541E+00 -.194E-02 -.114E+01 -.407E+00 0.238E-02 0.903E+00 -.172E+00 0.487E-03 0.240E+00 -.240E-07 0.825E-08 -.104E-05 -.541E+00 0.186E-02 -.114E+01 0.407E+00 -.225E-02 0.903E+00 0.172E+00 -.499E-03 0.240E+00 0.644E-08 0.732E-08 -.862E-06 0.488E+00 0.113E-02 -.867E+00 -.347E+00 -.107E-02 0.944E+00 -.606E-01 -.123E-03 -.759E-01 -.389E-07 0.106E-07 0.574E-06 -.488E+00 -.192E-02 -.867E+00 0.347E+00 0.169E-02 0.945E+00 0.606E-01 0.365E-03 -.760E-01 0.428E-07 0.364E-07 0.133E-05 0.541E+00 -.182E-02 -.114E+01 -.407E+00 0.224E-02 0.903E+00 -.172E+00 0.478E-03 0.240E+00 -.140E-07 -.110E-07 -.107E-05 -.541E+00 0.192E-02 -.114E+01 0.407E+00 -.232E-02 0.903E+00 0.172E+00 -.511E-03 0.240E+00 0.316E-07 0.541E-08 -.848E-06 0.488E+00 0.125E-02 -.867E+00 -.347E+00 -.115E-02 0.944E+00 -.605E-01 -.180E-03 -.760E-01 -.544E-07 -.116E-07 0.576E-06 -.488E+00 -.143E-02 -.867E+00 0.347E+00 0.133E-02 0.944E+00 0.605E-01 0.179E-03 -.760E-01 0.384E-07 -.247E-07 0.134E-05 0.541E+00 -.194E-02 -.114E+01 -.407E+00 0.236E-02 0.903E+00 -.172E+00 0.497E-03 0.240E+00 -.215E-07 0.182E-08 -.103E-05 -.541E+00 0.171E-02 -.114E+01 0.407E+00 -.211E-02 0.903E+00 0.172E+00 -.500E-03 0.240E+00 0.720E-08 -.457E-08 -.862E-06 0.488E+00 0.106E-02 -.867E+00 -.347E+00 -.995E-03 0.945E+00 -.606E-01 -.123E-03 -.759E-01 -.354E-07 0.140E-07 0.568E-06 -.488E+00 -.167E-02 -.867E+00 0.347E+00 0.153E-02 0.944E+00 0.606E-01 0.232E-03 -.760E-01 0.283E-07 0.305E-07 0.132E-05 -.196E-01 -.123E-02 0.102E+01 0.993E-01 0.390E-03 -.963E+00 -.114E+00 0.109E-02 -.547E-01 -.209E-06 -.383E-08 0.539E-06 0.196E-01 0.189E-02 0.102E+01 -.993E-01 -.104E-02 -.963E+00 0.114E+00 -.118E-02 -.547E-01 0.208E-06 0.499E-09 0.160E-06 -.496E+00 -.393E-03 0.581E+00 0.583E+00 -.317E-03 -.884E+00 -.983E-01 0.343E-03 0.303E+00 -.172E-07 -.108E-07 -.548E-06 0.496E+00 0.765E-03 0.581E+00 -.583E+00 -.613E-04 -.885E+00 0.983E-01 -.289E-03 0.303E+00 0.297E-07 -.509E-08 -.140E-06 -.191E-01 -.219E-02 0.102E+01 0.988E-01 0.135E-02 -.963E+00 -.114E+00 0.120E-02 -.547E-01 -.207E-06 0.546E-08 0.544E-06 0.191E-01 0.207E-02 0.102E+01 -.988E-01 -.124E-02 -.963E+00 0.114E+00 -.117E-02 -.547E-01 0.217E-06 -.372E-08 0.156E-06 -.496E+00 -.909E-03 0.581E+00 0.583E+00 0.261E-03 -.885E+00 -.983E-01 0.287E-03 0.303E+00 -.220E-07 0.221E-08 -.544E-06 0.496E+00 0.561E-03 0.581E+00 -.583E+00 0.166E-03 -.884E+00 0.983E-01 -.309E-03 0.303E+00 0.228E-07 0.764E-08 -.144E-06 -.196E-01 -.220E-02 0.102E+01 0.993E-01 0.137E-02 -.963E+00 -.114E+00 0.118E-02 -.547E-01 -.210E-06 -.291E-08 0.541E-06 0.196E-01 0.198E-02 0.102E+01 -.993E-01 -.113E-02 -.963E+00 0.114E+00 -.118E-02 -.548E-01 0.208E-06 0.155E-08 0.162E-06 -.496E+00 -.726E-03 0.581E+00 0.583E+00 0.234E-04 -.885E+00 -.983E-01 0.285E-03 0.303E+00 -.192E-07 -.634E-08 -.546E-06 0.496E+00 0.524E-03 0.581E+00 -.583E+00 0.185E-03 -.885E+00 0.983E-01 -.295E-03 0.303E+00 0.284E-07 -.436E-08 -.144E-06 -.191E-01 -.224E-02 0.102E+01 0.988E-01 0.141E-02 -.963E+00 -.114E+00 0.120E-02 -.547E-01 -.208E-06 0.931E-09 0.540E-06 0.191E-01 0.193E-02 0.102E+01 -.988E-01 -.110E-02 -.963E+00 0.114E+00 -.118E-02 -.547E-01 0.213E-06 -.120E-08 0.157E-06 -.496E+00 -.782E-03 0.581E+00 0.583E+00 0.963E-04 -.885E+00 -.983E-01 0.271E-03 0.303E+00 -.221E-07 0.641E-08 -.542E-06 0.496E+00 0.485E-03 0.581E+00 -.583E+00 0.241E-03 -.885E+00 0.983E-01 -.311E-03 0.303E+00 0.210E-07 0.680E-08 -.145E-06 -.195E-01 -.118E-02 0.102E+01 0.993E-01 0.322E-03 -.963E+00 -.114E+00 0.109E-02 -.547E-01 -.203E-06 -.392E-08 0.539E-06 0.195E-01 0.195E-02 0.102E+01 -.993E-01 -.111E-02 -.963E+00 0.114E+00 -.118E-02 -.547E-01 0.209E-06 0.226E-08 0.157E-06 -.496E+00 -.390E-03 0.581E+00 0.584E+00 -.319E-03 -.884E+00 -.982E-01 0.342E-03 0.303E+00 -.260E-07 -.119E-07 -.546E-06 0.496E+00 0.765E-03 0.581E+00 -.584E+00 -.596E-04 -.885E+00 0.982E-01 -.289E-03 0.303E+00 0.220E-07 -.456E-08 -.142E-06 -.196E-01 -.219E-02 0.102E+01 0.993E-01 0.135E-02 -.963E+00 -.114E+00 0.120E-02 -.547E-01 -.210E-06 0.195E-08 0.542E-06 0.196E-01 0.207E-02 0.102E+01 -.993E-01 -.124E-02 -.963E+00 0.114E+00 -.117E-02 -.547E-01 0.204E-06 -.244E-08 0.159E-06 -.496E+00 -.858E-03 0.581E+00 0.583E+00 0.191E-03 -.885E+00 -.983E-01 0.303E-03 0.303E+00 -.222E-07 0.509E-09 -.538E-06 0.496E+00 0.612E-03 0.581E+00 -.583E+00 0.974E-04 -.884E+00 0.983E-01 -.293E-03 0.303E+00 0.277E-07 0.677E-08 -.151E-06 -.195E-01 -.214E-02 0.102E+01 0.992E-01 0.131E-02 -.963E+00 -.114E+00 0.118E-02 -.547E-01 -.206E-06 -.289E-08 0.539E-06 0.195E-01 0.203E-02 0.102E+01 -.993E-01 -.120E-02 -.963E+00 0.114E+00 -.118E-02 -.547E-01 0.210E-06 0.170E-08 0.162E-06 -.496E+00 -.722E-03 0.581E+00 0.584E+00 0.209E-04 -.885E+00 -.982E-01 0.284E-03 0.303E+00 -.275E-07 -.753E-08 -.544E-06 0.496E+00 0.523E-03 0.581E+00 -.584E+00 0.187E-03 -.885E+00 0.982E-01 -.296E-03 0.303E+00 0.199E-07 -.627E-08 -.146E-06 -.196E-01 -.224E-02 0.102E+01 0.993E-01 0.140E-02 -.963E+00 -.114E+00 0.121E-02 -.547E-01 -.209E-06 0.114E-08 0.537E-06 0.196E-01 0.194E-02 0.102E+01 -.993E-01 -.110E-02 -.963E+00 0.114E+00 -.118E-02 -.547E-01 0.205E-06 0.115E-08 0.160E-06 -.496E+00 -.730E-03 0.581E+00 0.583E+00 0.269E-04 -.885E+00 -.983E-01 0.286E-03 0.303E+00 -.232E-07 0.587E-08 -.540E-06 0.496E+00 0.536E-03 0.581E+00 -.583E+00 0.173E-03 -.885E+00 0.983E-01 -.295E-03 0.303E+00 0.270E-07 0.757E-08 -.149E-06 -.195E-01 -.117E-02 0.102E+01 0.993E-01 0.321E-03 -.963E+00 -.114E+00 0.109E-02 -.547E-01 -.211E-06 -.147E-08 0.538E-06 0.195E-01 0.195E-02 0.102E+01 -.992E-01 -.111E-02 -.963E+00 0.114E+00 -.118E-02 -.547E-01 0.212E-06 0.199E-08 0.160E-06 -.496E+00 -.392E-03 0.581E+00 0.583E+00 -.319E-03 -.884E+00 -.983E-01 0.343E-03 0.303E+00 -.211E-07 -.963E-08 -.542E-06 0.496E+00 0.764E-03 0.581E+00 -.583E+00 -.592E-04 -.885E+00 0.983E-01 -.289E-03 0.303E+00 0.265E-07 -.312E-08 -.147E-06 -.195E-01 -.219E-02 0.102E+01 0.992E-01 0.135E-02 -.963E+00 -.114E+00 0.120E-02 -.547E-01 -.203E-06 0.271E-08 0.543E-06 0.195E-01 0.207E-02 0.102E+01 -.992E-01 -.124E-02 -.963E+00 0.114E+00 -.117E-02 -.547E-01 0.210E-06 -.362E-08 0.157E-06 -.496E+00 -.859E-03 0.581E+00 0.583E+00 0.192E-03 -.885E+00 -.983E-01 0.303E-03 0.303E+00 -.233E-07 0.445E-08 -.535E-06 0.496E+00 0.611E-03 0.581E+00 -.583E+00 0.983E-04 -.885E+00 0.983E-01 -.293E-03 0.303E+00 0.208E-07 0.920E-08 -.151E-06 -.195E-01 -.214E-02 0.102E+01 0.993E-01 0.130E-02 -.963E+00 -.114E+00 0.118E-02 -.547E-01 -.205E-06 -.268E-08 0.542E-06 0.195E-01 0.203E-02 0.102E+01 -.992E-01 -.120E-02 -.963E+00 0.114E+00 -.118E-02 -.547E-01 0.208E-06 -.515E-09 0.162E-06 -.496E+00 -.724E-03 0.581E+00 0.583E+00 0.213E-04 -.885E+00 -.983E-01 0.285E-03 0.303E+00 -.182E-07 -.824E-08 -.541E-06 0.496E+00 0.522E-03 0.581E+00 -.583E+00 0.187E-03 -.885E+00 0.983E-01 -.295E-03 0.303E+00 0.302E-07 -.510E-08 -.148E-06 -.195E-01 -.224E-02 0.102E+01 0.992E-01 0.141E-02 -.963E+00 -.114E+00 0.120E-02 -.547E-01 -.204E-06 0.398E-08 0.539E-06 0.195E-01 0.193E-02 0.102E+01 -.992E-01 -.110E-02 -.963E+00 0.114E+00 -.118E-02 -.547E-01 0.212E-06 -.562E-09 0.158E-06 -.496E+00 -.731E-03 0.581E+00 0.583E+00 0.278E-04 -.885E+00 -.983E-01 0.287E-03 0.303E+00 -.228E-07 0.475E-08 -.536E-06 0.496E+00 0.535E-03 0.581E+00 -.583E+00 0.174E-03 -.885E+00 0.983E-01 -.295E-03 0.303E+00 0.249E-07 0.371E-08 -.152E-06 -.196E-01 -.112E-02 0.102E+01 0.993E-01 0.253E-03 -.963E+00 -.114E+00 0.110E-02 -.547E-01 -.207E-06 -.509E-08 0.538E-06 0.196E-01 0.200E-02 0.102E+01 -.993E-01 -.118E-02 -.963E+00 0.114E+00 -.118E-02 -.547E-01 0.213E-06 0.523E-08 0.157E-06 -.496E+00 -.393E-03 0.581E+00 0.584E+00 -.319E-03 -.884E+00 -.982E-01 0.343E-03 0.303E+00 -.258E-07 -.112E-07 -.540E-06 0.496E+00 0.762E-03 0.581E+00 -.584E+00 -.588E-04 -.885E+00 0.982E-01 -.289E-03 0.303E+00 0.226E-07 -.666E-08 -.148E-06 -.196E-01 -.220E-02 0.102E+01 0.993E-01 0.136E-02 -.963E+00 -.114E+00 0.120E-02 -.548E-01 -.213E-06 0.544E-08 0.540E-06 0.196E-01 0.206E-02 0.102E+01 -.993E-01 -.123E-02 -.963E+00 0.114E+00 -.117E-02 -.547E-01 0.209E-06 0.935E-09 0.159E-06 -.496E+00 -.808E-03 0.581E+00 0.583E+00 0.124E-03 -.885E+00 -.983E-01 0.319E-03 0.303E+00 -.224E-07 0.384E-08 -.538E-06 0.496E+00 0.663E-03 0.581E+00 -.583E+00 0.289E-04 -.885E+00 0.983E-01 -.277E-03 0.303E+00 0.297E-07 0.102E-07 -.148E-06 -.196E-01 -.208E-02 0.102E+01 0.993E-01 0.124E-02 -.963E+00 -.114E+00 0.119E-02 -.547E-01 -.210E-06 -.183E-08 0.542E-06 0.196E-01 0.209E-02 0.102E+01 -.993E-01 -.126E-02 -.963E+00 0.114E+00 -.118E-02 -.547E-01 0.219E-06 0.208E-09 0.161E-06 -.496E+00 -.725E-03 0.581E+00 0.584E+00 0.217E-04 -.885E+00 -.982E-01 0.285E-03 0.303E+00 -.249E-07 -.837E-08 -.540E-06 0.496E+00 0.520E-03 0.581E+00 -.584E+00 0.187E-03 -.885E+00 0.982E-01 -.295E-03 0.303E+00 0.230E-07 -.383E-08 -.149E-06 -.196E-01 -.225E-02 0.102E+01 0.993E-01 0.141E-02 -.963E+00 -.114E+00 0.120E-02 -.547E-01 -.210E-06 -.201E-08 0.540E-06 0.196E-01 0.193E-02 0.102E+01 -.993E-01 -.109E-02 -.963E+00 0.114E+00 -.118E-02 -.547E-01 0.212E-06 -.266E-08 0.158E-06 -.496E+00 -.680E-03 0.581E+00 0.583E+00 -.406E-04 -.885E+00 -.983E-01 0.303E-03 0.303E+00 -.216E-07 0.336E-08 -.538E-06 0.496E+00 0.586E-03 0.581E+00 -.583E+00 0.105E-03 -.885E+00 0.983E-01 -.279E-03 0.303E+00 0.273E-07 0.449E-08 -.150E-06 ----------------------------------------------------------------------------------------------- -.112E-04 0.758E-04 -.132E+02 -.412E-12 -.237E-12 -.124E-13 0.103E-04 -.767E-04 0.132E+02 0.700E-07 -.118E-07 0.866E-07 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.55336 0.89144 2.52649 -0.037939 0.000780 0.000567 1.53469 4.45721 7.58139 0.037939 -0.000894 0.000576 12.33220 0.00000 10.10826 0.081224 -0.000078 0.001340 0.02000 0.00000 5.05336 -0.081224 0.000088 0.001309 0.00934 3.56576 2.52649 -0.037878 0.000917 0.000584 12.34286 1.78289 7.58139 0.037878 -0.000896 0.000576 1.52403 2.67433 10.10826 0.081153 -0.000090 0.001320 1.56402 2.67433 5.05336 -0.081153 0.000116 0.001347 1.55336 6.24009 2.52649 -0.037939 0.000911 0.000576 1.53469 9.80586 7.58139 0.037939 -0.000894 0.000577 12.33220 5.34865 10.10826 0.081224 -0.000075 0.001328 0.02000 5.34865 5.05336 -0.081224 0.000076 0.001328 0.00934 8.91441 2.52649 -0.037878 0.000917 0.000574 12.34286 7.13154 7.58139 0.037878 -0.000900 0.000576 1.52403 8.02298 10.10826 0.081153 -0.000089 0.001332 1.56402 8.02298 5.05336 -0.081153 0.000067 0.001329 4.64141 0.89144 2.52649 -0.037957 0.000771 0.000567 4.62274 4.45721 7.58139 0.037958 -0.000903 0.000576 3.06805 0.00000 10.10826 0.081183 -0.000081 0.001343 3.10805 0.00000 5.05336 -0.081183 0.000086 0.001306 3.09739 3.56576 2.52649 -0.037963 0.000918 0.000584 3.07871 1.78289 7.58139 0.037963 -0.000896 0.000577 4.61208 2.67433 10.10826 0.081186 -0.000075 0.001319 4.65207 2.67433 5.05336 -0.081186 0.000131 0.001347 4.64141 6.24009 2.52649 -0.037958 0.000902 0.000575 4.62274 9.80586 7.58139 0.037958 -0.000903 0.000578 3.06805 5.34865 10.10826 0.081183 -0.000078 0.001331 3.10805 5.34865 5.05336 -0.081183 0.000074 0.001324 3.09739 8.91441 2.52649 -0.037963 0.000917 0.000574 3.07871 7.13154 7.58139 0.037963 -0.000900 0.000577 4.61208 8.02298 10.10826 0.081186 -0.000075 0.001331 4.65207 8.02298 5.05336 -0.081186 0.000082 0.001329 7.72946 0.89144 2.52649 -0.037957 0.000773 0.000569 7.71079 4.45721 7.58139 0.037958 -0.000902 0.000574 6.15610 0.00000 10.10826 0.081186 -0.000079 0.001340 6.19610 0.00000 5.05336 -0.081186 0.000088 0.001309 6.18544 3.56576 2.52649 -0.037957 0.000918 0.000584 6.16676 1.78289 7.58139 0.037957 -0.000896 0.000576 7.70013 2.67433 10.10826 0.081186 -0.000078 0.001316 7.74012 2.67433 5.05336 -0.081186 0.000128 0.001350 7.72946 6.24009 2.52649 -0.037958 0.000904 0.000577 7.71079 9.80586 7.58139 0.037958 -0.000902 0.000576 6.15610 5.34865 10.10826 0.081186 -0.000076 0.001328 6.19610 5.34865 5.05336 -0.081186 0.000076 0.001327 6.18544 8.91441 2.52649 -0.037957 0.000917 0.000575 6.16676 7.13154 7.58139 0.037957 -0.000900 0.000576 7.70013 8.02298 10.10826 0.081186 -0.000078 0.001328 7.74012 8.02298 5.05336 -0.081186 0.000079 0.001333 10.81751 0.89144 2.52649 -0.037938 0.000763 0.000569 10.79884 4.45721 7.58139 0.037939 -0.000911 0.000574 9.24415 0.00000 10.10826 0.081183 -0.000077 0.001337 9.28415 0.00000 5.05336 -0.081183 0.000090 0.001312 9.27349 3.56576 2.52649 -0.037963 0.000917 0.000585 9.25481 1.78289 7.58139 0.037963 -0.000896 0.000575 10.78818 2.67433 10.10826 0.081152 -0.000063 0.001316 10.82817 2.67433 5.05336 -0.081153 0.000142 0.001350 10.81751 6.24009 2.52649 -0.037939 0.000894 0.000577 10.79884 9.80586 7.58139 0.037939 -0.000911 0.000576 9.24415 5.34865 10.10826 0.081183 -0.000074 0.001324 9.28415 5.34865 5.05336 -0.081183 0.000078 0.001331 9.27349 8.91441 2.52649 -0.037963 0.000917 0.000575 9.25481 7.13154 7.58139 0.037963 -0.000900 0.000576 10.78818 8.02298 10.10826 0.081153 -0.000063 0.001328 10.82817 8.02298 5.05336 -0.081153 0.000094 0.001333 1.56385 0.89144 4.42750 -0.034326 0.000250 -0.001186 1.52420 4.45721 9.48240 0.034327 -0.000337 -0.001187 0.00603 0.00000 1.89353 -0.010462 -0.000368 -0.000697 12.34617 0.00000 6.94843 0.010461 0.000415 -0.000720 0.01983 3.56576 4.42750 -0.034449 0.000354 -0.001189 12.33237 1.78289 9.48240 0.034448 -0.000342 -0.001185 1.55005 2.67433 1.89353 -0.010413 -0.000361 -0.000737 1.53800 2.67433 6.94843 0.010412 0.000418 -0.000714 1.56385 6.24009 4.42750 -0.034327 0.000356 -0.001185 1.52420 9.80586 9.48240 0.034327 -0.000336 -0.001195 0.00603 5.34865 1.89353 -0.010461 -0.000418 -0.000719 12.34617 5.34865 6.94843 0.010461 0.000413 -0.000717 0.01983 8.91441 4.42750 -0.034448 0.000368 -0.001185 12.33237 7.13154 9.48240 0.034448 -0.000346 -0.001188 1.55005 8.02298 1.89353 -0.010413 -0.000414 -0.000718 1.53800 8.02298 6.94843 0.010412 0.000415 -0.000717 4.65190 0.89144 4.42750 -0.034341 0.000241 -0.001188 4.61225 4.45721 9.48240 0.034341 -0.000345 -0.001185 3.09408 0.00000 1.89353 -0.010391 -0.000367 -0.000695 3.08202 0.00000 6.94843 0.010390 0.000416 -0.000722 3.10788 3.56576 4.42750 -0.034334 0.000353 -0.001184 3.06822 1.78289 9.48240 0.034334 -0.000344 -0.001190 4.63810 2.67433 1.89353 -0.010394 -0.000363 -0.000738 4.62605 2.67433 6.94843 0.010393 0.000416 -0.000714 4.65190 6.24009 4.42750 -0.034341 0.000348 -0.001187 4.61225 9.80586 9.48240 0.034341 -0.000345 -0.001193 3.09408 5.34865 1.89353 -0.010390 -0.000417 -0.000717 3.08202 5.34865 6.94843 0.010390 0.000414 -0.000718 3.10788 8.91441 4.42750 -0.034334 0.000366 -0.001180 3.06822 7.13154 9.48240 0.034334 -0.000348 -0.001192 4.63810 8.02298 1.89353 -0.010393 -0.000417 -0.000718 4.62605 8.02298 6.94843 0.010393 0.000413 -0.000717 7.73995 0.89144 4.42750 -0.034341 0.000241 -0.001190 7.70030 4.45721 9.48240 0.034341 -0.000346 -0.001184 6.18213 0.00000 1.89353 -0.010394 -0.000368 -0.000697 6.17007 0.00000 6.94843 0.010393 0.000415 -0.000720 6.19593 3.56576 4.42750 -0.034339 0.000354 -0.001189 6.15627 1.78289 9.48240 0.034339 -0.000342 -0.001185 7.72615 2.67433 1.89353 -0.010394 -0.000363 -0.000737 7.71410 2.67433 6.94843 0.010393 0.000416 -0.000714 7.73995 6.24009 4.42750 -0.034341 0.000347 -0.001189 7.70030 9.80586 9.48240 0.034341 -0.000345 -0.001191 6.18213 5.34865 1.89353 -0.010393 -0.000418 -0.000719 6.17007 5.34865 6.94843 0.010393 0.000414 -0.000716 6.19593 8.91441 4.42750 -0.034339 0.000368 -0.001185 6.15627 7.13154 9.48240 0.034339 -0.000346 -0.001187 7.72615 8.02298 1.89353 -0.010393 -0.000416 -0.000718 7.71410 8.02298 6.94843 0.010393 0.000414 -0.000718 10.82800 0.89144 4.42750 -0.034326 0.000233 -0.001192 10.78835 4.45721 9.48240 0.034327 -0.000354 -0.001181 9.27018 0.00000 1.89353 -0.010391 -0.000369 -0.000698 9.25812 0.00000 6.94843 0.010390 0.000414 -0.000719 9.28398 3.56576 4.42750 -0.034334 0.000356 -0.001194 9.24432 1.78289 9.48240 0.034334 -0.000341 -0.001180 10.81420 2.67433 1.89353 -0.010412 -0.000365 -0.000737 10.80215 2.67433 6.94843 0.010413 0.000414 -0.000714 10.82800 6.24009 4.42750 -0.034327 0.000339 -0.001191 10.78835 9.80586 9.48240 0.034327 -0.000353 -0.001189 9.27018 5.34865 1.89353 -0.010390 -0.000419 -0.000720 9.25812 5.34865 6.94843 0.010390 0.000413 -0.000715 9.28398 8.91441 4.42750 -0.034334 0.000369 -0.001190 9.24432 7.13154 9.48240 0.034334 -0.000344 -0.001182 10.81420 8.02298 1.89353 -0.010412 -0.000418 -0.000718 10.80215 8.02298 6.94843 0.010413 0.000412 -0.000717 ----------------------------------------------------------------------------------- total drift: -0.000001 -0.000001 0.004798 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -964.21494874 eV energy without entropy= -964.21494874 energy(sigma->0) = -964.21494874 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.1651: real time 0.1652 -------------------------------------------------------------------------------------------------------- stress matrix after NEB project (eV) 0.49581 -2.47948 0.00000 -2.47948 0.58835 -0.00001 0.00000 -0.00001 0.45197 FORCES: max atom, RMS 0.081235 0.048279 FORCE total and by dimension 0.546215 0.081224 Stress total and by dimension 3.618279 2.479484 Linear response reoptimize wavefunctions Linear response G [H, r] |phi>, progress : Direction: 1 ----------------------------------------- Iteration 1( 1) --------------------------------------- HAMIL1: cpu time 550.2067: real time 550.9613 LRDIAG: cpu time 5.1878: real time 5.2095 LRDIIS: cpu time 22.3782: real time 22.4067 -------------------------------------------- LOOP: cpu time 577.7730: real time 578.5777 free energy TOTEN = -2651.61096467 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- HAMIL1: cpu time 550.4221: real time 550.9691 LRDIAG: cpu time 5.2802: real time 5.2839 LRDIIS: cpu time 13.5994: real time 13.6218 -------------------------------------------- LOOP: cpu time 569.3018: real time 569.8748 free energy TOTEN = -1860.01732419 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- HAMIL1: cpu time 556.1173: real time 556.8522 LRDIAG: cpu time 3.1651: real time 3.1661 LRDIIS: cpu time 14.3490: real time 14.3756 -------------------------------------------- LOOP: cpu time 573.6314: real time 574.3939 free energy TOTEN = -1863.94322996 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- LRDIAG: cpu time 3.2863: real time 3.2918 LRDIIS: cpu time 14.9970: real time 15.0274 -------------------------------------------- LOOP: cpu time 18.2831: real time 18.3190 free energy TOTEN = -1864.11117098 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- LRDIAG: cpu time 3.5869: real time 3.5929 LRDIIS: cpu time 16.0794: real time 16.1089 -------------------------------------------- LOOP: cpu time 19.6665: real time 19.7020 free energy TOTEN = -1864.10810971 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- LRDIAG: cpu time 3.4088: real time 3.4130 LRDIIS: cpu time 17.4128: real time 17.4443 -------------------------------------------- LOOP: cpu time 20.8214: real time 20.8572 free energy TOTEN = -1864.09951397 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- LRDIAG: cpu time 3.1484: real time 3.1516 LRDIIS: cpu time 17.5664: real time 17.5977 -------------------------------------------- LOOP: cpu time 20.7148: real time 20.7493 free energy TOTEN = -1864.10239863 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- LRDIAG: cpu time 3.4181: real time 3.4226 LRDIIS: cpu time 19.4635: real time 19.4992 -------------------------------------------- LOOP: cpu time 22.8816: real time 22.9218 free energy TOTEN = -1864.10039889 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- LRDIAG: cpu time 3.9751: real time 3.9794 LRDIIS: cpu time 18.7289: real time 18.7684 -------------------------------------------- LOOP: cpu time 22.7040: real time 22.7478 free energy TOTEN = -1864.10389704 eV --------------------------------------------------- ------------------------ aborting loop because EDIFF is reached ---------------------------------------- -------------------------------------------------------------------------------------------------------- Linear response G [H, r] |phi>, progress : Direction: 2 ----------------------------------------- Iteration 2( 1) --------------------------------------- HAMIL1: cpu time 547.0326: real time 547.8897 LRDIAG: cpu time 4.9655: real time 4.9736 LRDIIS: cpu time 22.3829: real time 22.4268 -------------------------------------------- LOOP: cpu time 574.3812: real time 575.2903 free energy TOTEN = -2637.45537740 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- HAMIL1: cpu time 548.4063: real time 549.2609 LRDIAG: cpu time 5.3309: real time 5.3374 LRDIIS: cpu time 17.5647: real time 17.6654 -------------------------------------------- LOOP: cpu time 571.3018: real time 572.2635 free energy TOTEN = -1860.58669683 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- HAMIL1: cpu time 554.0116: real time 554.7014 LRDIAG: cpu time 3.3997: real time 3.4010 LRDIIS: cpu time 14.6640: real time 14.6799 -------------------------------------------- LOOP: cpu time 572.0754: real time 572.7824 free energy TOTEN = -1864.53228253 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- LRDIAG: cpu time 3.2020: real time 3.2029 LRDIIS: cpu time 14.4691: real time 14.4933 -------------------------------------------- LOOP: cpu time 17.6710: real time 17.6960 free energy TOTEN = -1864.72003423 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- LRDIAG: cpu time 2.6278: real time 2.6294 LRDIIS: cpu time 15.2862: real time 15.3069 -------------------------------------------- LOOP: cpu time 17.9140: real time 17.9363 free energy TOTEN = -1864.71251595 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- LRDIAG: cpu time 3.3753: real time 3.3772 LRDIIS: cpu time 17.6272: real time 17.6584 -------------------------------------------- LOOP: cpu time 21.0025: real time 21.0356 free energy TOTEN = -1864.71268395 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 7) --------------------------------------- LRDIAG: cpu time 3.3511: real time 3.3548 LRDIIS: cpu time 18.4706: real time 18.4973 -------------------------------------------- LOOP: cpu time 21.8218: real time 21.8522 free energy TOTEN = -1864.71314278 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 8) --------------------------------------- LRDIAG: cpu time 3.1846: real time 3.1872 LRDIIS: cpu time 18.3153: real time 18.3447 -------------------------------------------- LOOP: cpu time 21.4998: real time 21.5317 free energy TOTEN = -1864.71485564 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 9) --------------------------------------- LRDIAG: cpu time 3.7920: real time 3.7948 LRDIIS: cpu time 19.2716: real time 19.3006 -------------------------------------------- LOOP: cpu time 23.0637: real time 23.0954 free energy TOTEN = -1864.71433699 eV --------------------------------------------------- ------------------------ aborting loop because EDIFF is reached ---------------------------------------- -------------------------------------------------------------------------------------------------------- Linear response G [H, r] |phi>, progress : Direction: 3 ----------------------------------------- Iteration 3( 1) --------------------------------------- HAMIL1: cpu time 724.6575: real time 727.4847 LRDIAG: cpu time 4.0054: real time 4.0093 LRDIIS: cpu time 22.6383: real time 22.6834 -------------------------------------------- LOOP: cpu time 751.3014: real time 754.1775 free energy TOTEN = -2786.66897766 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- HAMIL1: cpu time 558.8896: real time 559.7344 LRDIAG: cpu time 4.4977: real time 4.5038 LRDIIS: cpu time 14.0110: real time 14.0269 -------------------------------------------- LOOP: cpu time 577.3985: real time 578.2652 free energy TOTEN = -1859.55205082 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- HAMIL1: cpu time 553.3731: real time 554.1336 LRDIAG: cpu time 3.0790: real time 3.0813 LRDIIS: cpu time 14.1346: real time 14.1577 -------------------------------------------- LOOP: cpu time 570.5867: real time 571.3725 free energy TOTEN = -1863.00794351 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- LRDIAG: cpu time 3.0252: real time 3.0281 LRDIIS: cpu time 14.5158: real time 14.5386 -------------------------------------------- LOOP: cpu time 17.5409: real time 17.5666 free energy TOTEN = -1863.04160367 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- LRDIAG: cpu time 3.7456: real time 3.7476 LRDIIS: cpu time 15.3394: real time 15.3629 -------------------------------------------- LOOP: cpu time 19.0850: real time 19.1106 free energy TOTEN = -1863.07022087 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 6) --------------------------------------- LRDIAG: cpu time 3.2010: real time 3.2038 LRDIIS: cpu time 16.5623: real time 16.5892 -------------------------------------------- LOOP: cpu time 19.7634: real time 19.7931 free energy TOTEN = -1863.07612991 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 7) --------------------------------------- LRDIAG: cpu time 3.2391: real time 3.2426 LRDIIS: cpu time 17.6112: real time 17.6419 -------------------------------------------- LOOP: cpu time 20.8502: real time 20.8844 free energy TOTEN = -1863.07189235 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 8) --------------------------------------- LRDIAG: cpu time 3.2749: real time 3.2782 LRDIIS: cpu time 18.7852: real time 18.8156 -------------------------------------------- LOOP: cpu time 22.0602: real time 22.0938 free energy TOTEN = -1863.06950175 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 9) --------------------------------------- LRDIAG: cpu time 3.5701: real time 3.5741 LRDIIS: cpu time 19.4527: real time 19.4846 -------------------------------------------- LOOP: cpu time 23.0229: real time 23.0587 free energy TOTEN = -1863.06949157 eV --------------------------------------------------- ------------------------ aborting loop because EDIFF is reached ---------------------------------------- -------------------------------------------------------------------------------------------------------- Linear response to external field (no local field effect), progress : Direction: 1 ----------------------------------------- Iteration 1( 1) --------------------------------------- POT+DIJ: cpu time 4.4604: real time 4.4698 HAMIL1: cpu time 7.0064: real time 7.0226 LRDIAG: cpu time 3.9270: real time 3.9328 LRDIIS: cpu time 16.2480: real time 16.2755 LRDIAG: cpu time 4.7486: real time 4.7535 -------------------------------------------- LOOP: cpu time 36.3906: real time 36.4545 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.48053568 --------------------------------------------------- free energy TOTEN = -22.48053568 eV energy without entropy = -22.48053568 ----------------------------------------- Iteration 1( 2) --------------------------------------- POT+DIJ: cpu time 3.9375: real time 3.9456 HAMIL1: cpu time 6.1091: real time 6.1194 LRDIAG: cpu time 3.7169: real time 3.7212 LRDIIS: cpu time 15.4293: real time 15.4687 LRDIAG: cpu time 4.5925: real time 4.5974 -------------------------------------------- LOOP: cpu time 33.7856: real time 33.8525 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -23.07237675 --------------------------------------------------- free energy TOTEN = -23.07237675 eV energy without entropy = -23.07237675 ----------------------------------------- Iteration 1( 3) --------------------------------------- POT+DIJ: cpu time 4.4030: real time 4.4100 HAMIL1: cpu time 6.9171: real time 6.9296 LRDIAG: cpu time 3.9122: real time 3.9163 LRDIIS: cpu time 14.5989: real time 14.6290 LRDIAG: cpu time 3.3697: real time 3.3729 -------------------------------------------- LOOP: cpu time 33.2010: real time 33.2580 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -23.08161558 --------------------------------------------------- free energy TOTEN = -23.08161558 eV energy without entropy = -23.08161558 ----------------------------------------- Iteration 1( 4) --------------------------------------- POT+DIJ: cpu time 4.1149: real time 4.1232 HAMIL1: cpu time 6.4625: real time 6.4743 LRDIAG: cpu time 3.9594: real time 3.9625 LRDIIS: cpu time 15.1520: real time 15.1829 LRDIAG: cpu time 3.6132: real time 3.6163 -------------------------------------------- LOOP: cpu time 33.3022: real time 33.3593 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -23.08201564 --------------------------------------------------- free energy TOTEN = -23.08201564 eV energy without entropy = -23.08201564 ----------------------------------------- Iteration 1( 5) --------------------------------------- POT+DIJ: cpu time 4.4916: real time 4.4977 HAMIL1: cpu time 6.9354: real time 6.9473 LRDIAG: cpu time 3.6584: real time 3.6620 LRDIIS: cpu time 14.4469: real time 14.4748 LRDIAG: cpu time 3.3198: real time 3.3224 -------------------------------------------- LOOP: cpu time 32.8524: real time 32.9044 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -23.08204458 --------------------------------------------------- free energy TOTEN = -23.08204458 eV energy without entropy = -23.08204458 ----------------------------------------- Iteration 1( 6) --------------------------------------- POT+DIJ: cpu time 3.7278: real time 3.7331 HAMIL1: cpu time 6.9658: real time 6.9792 LRDIAG: cpu time 3.9231: real time 3.9269 LRDIIS: cpu time 16.1946: real time 16.2292 LRDIAG: cpu time 3.5691: real time 3.5722 -------------------------------------------- LOOP: cpu time 34.3809: real time 34.4410 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -23.08204632 --------------------------------------------------- free energy TOTEN = -23.08204632 eV energy without entropy = -23.08204632 ----------------------------------------- Iteration 1( 7) --------------------------------------- POT+DIJ: cpu time 4.3687: real time 4.3751 HAMIL1: cpu time 6.2675: real time 6.2783 LRDIAG: cpu time 3.2114: real time 3.2166 LRDIIS: cpu time 16.6036: real time 16.6370 LRDIAG: cpu time 2.7710: real time 2.7729 -------------------------------------------- LOOP: cpu time 33.2225: real time 33.2803 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -23.08204733 --------------------------------------------------- free energy TOTEN = -23.08204733 eV energy without entropy = -23.08204733 ----------------------------------------- Iteration 1( 8) --------------------------------------- POT+DIJ: cpu time 4.4217: real time 4.4288 HAMIL1: cpu time 6.9588: real time 6.9722 LRDIAG: cpu time 3.9211: real time 3.9265 LRDIIS: cpu time 17.0334: real time 17.0619 LRDIAG: cpu time 3.3783: real time 3.3811 -------------------------------------------- LOOP: cpu time 35.7135: real time 35.7706 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -23.08204774 --------------------------------------------------- free energy TOTEN = -23.08204774 eV energy without entropy = -23.08204774 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 1 : 46.162 0.042 0.000 dielectric tensor component 1 : 7.253 0.006 0.000 -------------------------------------------------------------------------------------------------------- Linear response to external field (no local field effect), progress : Direction: 2 ----------------------------------------- Iteration 2( 1) --------------------------------------- POT+DIJ: cpu time 4.1798: real time 4.1890 HAMIL1: cpu time 6.6199: real time 6.6309 LRDIAG: cpu time 3.8850: real time 3.8889 LRDIIS: cpu time 16.3182: real time 16.3493 LRDIAG: cpu time 5.0560: real time 5.0611 -------------------------------------------- LOOP: cpu time 36.0592: real time 36.1194 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.47127610 --------------------------------------------------- free energy TOTEN = -22.47127610 eV energy without entropy = -22.47127610 ----------------------------------------- Iteration 2( 2) --------------------------------------- POT+DIJ: cpu time 4.1401: real time 4.1475 HAMIL1: cpu time 6.9556: real time 6.9721 LRDIAG: cpu time 3.6219: real time 3.6275 LRDIIS: cpu time 14.2091: real time 14.2379 LRDIAG: cpu time 4.7079: real time 4.7145 -------------------------------------------- LOOP: cpu time 33.6348: real time 33.6998 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -23.05533606 --------------------------------------------------- free energy TOTEN = -23.05533606 eV energy without entropy = -23.05533606 ----------------------------------------- Iteration 2( 3) --------------------------------------- POT+DIJ: cpu time 4.3975: real time 4.4048 HAMIL1: cpu time 6.8832: real time 6.8950 LRDIAG: cpu time 3.8956: real time 3.9007 LRDIIS: cpu time 14.8050: real time 14.8326 LRDIAG: cpu time 2.6386: real time 2.6400 -------------------------------------------- LOOP: cpu time 32.6200: real time 32.6732 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -23.06444407 --------------------------------------------------- free energy TOTEN = -23.06444407 eV energy without entropy = -23.06444407 ----------------------------------------- Iteration 2( 4) --------------------------------------- POT+DIJ: cpu time 4.4283: real time 4.4342 HAMIL1: cpu time 6.8828: real time 6.8937 LRDIAG: cpu time 3.6697: real time 3.6761 LRDIIS: cpu time 14.8626: real time 14.8889 LRDIAG: cpu time 3.5741: real time 3.5791 -------------------------------------------- LOOP: cpu time 33.4177: real time 33.4722 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -23.06484159 --------------------------------------------------- free energy TOTEN = -23.06484159 eV energy without entropy = -23.06484159 ----------------------------------------- Iteration 2( 5) --------------------------------------- POT+DIJ: cpu time 4.2157: real time 4.2216 HAMIL1: cpu time 5.9409: real time 5.9538 LRDIAG: cpu time 3.2480: real time 3.2497 LRDIIS: cpu time 15.6429: real time 15.6671 LRDIAG: cpu time 3.5223: real time 3.5250 -------------------------------------------- LOOP: cpu time 32.5700: real time 32.6172 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -23.06487082 --------------------------------------------------- free energy TOTEN = -23.06487082 eV energy without entropy = -23.06487082 ----------------------------------------- Iteration 2( 6) --------------------------------------- POT+DIJ: cpu time 4.2484: real time 4.2564 HAMIL1: cpu time 6.3468: real time 6.3583 LRDIAG: cpu time 3.5982: real time 3.6017 LRDIIS: cpu time 15.8632: real time 15.8875 LRDIAG: cpu time 3.5700: real time 3.5723 -------------------------------------------- LOOP: cpu time 33.6269: real time 33.6763 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -23.06487271 --------------------------------------------------- free energy TOTEN = -23.06487271 eV energy without entropy = -23.06487271 ----------------------------------------- Iteration 2( 7) --------------------------------------- POT+DIJ: cpu time 3.7523: real time 3.7584 HAMIL1: cpu time 6.8780: real time 6.8895 LRDIAG: cpu time 3.9340: real time 3.9382 LRDIIS: cpu time 16.7622: real time 16.7959 LRDIAG: cpu time 4.0844: real time 4.0863 -------------------------------------------- LOOP: cpu time 35.4110: real time 35.4684 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -23.06487251 --------------------------------------------------- free energy TOTEN = -23.06487251 eV energy without entropy = -23.06487251 ----------------------------------------- Iteration 2( 8) --------------------------------------- POT+DIJ: cpu time 3.7361: real time 3.7409 HAMIL1: cpu time 6.4709: real time 6.4820 LRDIAG: cpu time 3.5478: real time 3.5506 LRDIIS: cpu time 16.9589: real time 16.9879 LRDIAG: cpu time 3.4478: real time 3.4512 -------------------------------------------- LOOP: cpu time 34.1616: real time 34.2127 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -23.06487350 --------------------------------------------------- free energy TOTEN = -23.06487350 eV energy without entropy = -23.06487350 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 2 : 0.042 46.129 -0.000 dielectric tensor component 2 : 0.006 7.248 -0.000 -------------------------------------------------------------------------------------------------------- Linear response to external field (no local field effect), progress : Direction: 3 ----------------------------------------- Iteration 3( 1) --------------------------------------- POT+DIJ: cpu time 4.4342: real time 4.4391 HAMIL1: cpu time 6.7987: real time 6.8107 LRDIAG: cpu time 3.5709: real time 3.5745 LRDIIS: cpu time 16.0736: real time 16.1043 LRDIAG: cpu time 4.8886: real time 4.8932 -------------------------------------------- LOOP: cpu time 35.7661: real time 35.8220 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -23.42203723 --------------------------------------------------- free energy TOTEN = -23.42203723 eV energy without entropy = -23.42203723 ----------------------------------------- Iteration 3( 2) --------------------------------------- POT+DIJ: cpu time 4.3636: real time 4.3704 HAMIL1: cpu time 6.9370: real time 6.9512 LRDIAG: cpu time 3.8528: real time 3.8564 LRDIIS: cpu time 14.5868: real time 14.6048 LRDIAG: cpu time 5.7281: real time 5.7355 -------------------------------------------- LOOP: cpu time 35.4684: real time 35.5184 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -24.13851465 --------------------------------------------------- free energy TOTEN = -24.13851465 eV energy without entropy = -24.13851465 ----------------------------------------- Iteration 3( 3) --------------------------------------- POT+DIJ: cpu time 4.2721: real time 4.2853 HAMIL1: cpu time 6.5241: real time 6.5378 LRDIAG: cpu time 3.2955: real time 3.3062 LRDIIS: cpu time 21.7200: real time 21.8200 LRDIAG: cpu time 3.1646: real time 3.1766 -------------------------------------------- LOOP: cpu time 38.9767: real time 39.1262 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -24.14935896 --------------------------------------------------- free energy TOTEN = -24.14935896 eV energy without entropy = -24.14935896 ----------------------------------------- Iteration 3( 4) --------------------------------------- POT+DIJ: cpu time 6.4793: real time 6.5088 HAMIL1: cpu time 7.5988: real time 7.6285 LRDIAG: cpu time 3.6469: real time 3.6629 LRDIIS: cpu time 21.9682: real time 22.0690 LRDIAG: cpu time 3.1785: real time 3.1895 -------------------------------------------- LOOP: cpu time 42.8719: real time 43.0589 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -24.14976489 --------------------------------------------------- free energy TOTEN = -24.14976489 eV energy without entropy = -24.14976489 ----------------------------------------- Iteration 3( 5) --------------------------------------- POT+DIJ: cpu time 5.6078: real time 5.6301 HAMIL1: cpu time 8.0966: real time 8.1333 LRDIAG: cpu time 3.0251: real time 3.0273 LRDIIS: cpu time 14.2814: real time 14.3032 LRDIAG: cpu time 3.2041: real time 3.2055 -------------------------------------------- LOOP: cpu time 34.2152: real time 34.2997 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -24.14979704 --------------------------------------------------- free energy TOTEN = -24.14979704 eV energy without entropy = -24.14979704 ----------------------------------------- Iteration 3( 6) --------------------------------------- POT+DIJ: cpu time 4.2083: real time 4.2132 HAMIL1: cpu time 5.6887: real time 5.6972 LRDIAG: cpu time 3.5154: real time 3.5175 LRDIIS: cpu time 15.5029: real time 15.5207 LRDIAG: cpu time 3.1998: real time 3.2015 -------------------------------------------- LOOP: cpu time 32.1153: real time 32.1503 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -24.14979827 --------------------------------------------------- free energy TOTEN = -24.14979827 eV energy without entropy = -24.14979827 ----------------------------------------- Iteration 3( 7) --------------------------------------- POT+DIJ: cpu time 4.0508: real time 4.0568 HAMIL1: cpu time 6.4112: real time 6.4208 LRDIAG: cpu time 3.4533: real time 3.4570 LRDIIS: cpu time 16.0509: real time 16.0780 LRDIAG: cpu time 2.9687: real time 2.9707 -------------------------------------------- LOOP: cpu time 32.9353: real time 32.9837 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -24.14979847 --------------------------------------------------- free energy TOTEN = -24.14979847 eV energy without entropy = -24.14979847 ----------------------------------------- Iteration 3( 8) --------------------------------------- POT+DIJ: cpu time 3.9520: real time 3.9575 HAMIL1: cpu time 6.0019: real time 6.0079 LRDIAG: cpu time 2.4535: real time 2.4547 LRDIIS: cpu time 15.9383: real time 15.9676 LRDIAG: cpu time 3.0161: real time 3.0176 -------------------------------------------- LOOP: cpu time 31.3621: real time 31.4055 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -24.14979906 --------------------------------------------------- free energy TOTEN = -24.14979906 eV energy without entropy = -24.14979906 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 3 : 0.000 -0.000 48.297 dielectric tensor component 3 : 0.000 -0.000 7.542 -------------------------------------------------------------------------------------------------------- HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects) ------------------------------------------------------ 7.253032 0.005744 0.000002 0.005736 7.248491 -0.000043 0.000002 -0.000018 7.542231 ------------------------------------------------------ -------------------------------------------------------------------------------------------------------- Linear response to external field, progress : Direction: 1 ----------------------------------------- Iteration 1( 1) --------------------------------------- POT+DIJ: cpu time 3.8536: real time 3.8580 HAMIL1: cpu time 6.1913: real time 6.1989 LRDIAG: cpu time 3.2586: real time 3.2614 LRDIIS: cpu time 16.1836: real time 16.2512 LRDIAG: cpu time 5.4241: real time 5.4273 -------------------------------------------- LOOP: cpu time 34.9116: real time 34.9972 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.48053568 --------------------------------------------------- free energy TOTEN = -22.48053568 eV energy without entropy = -22.48053568 ----------------------------------------- Iteration 1( 2) --------------------------------------- POT+DIJ: cpu time 5.1243: real time 5.1309 HAMIL1: cpu time 7.8655: real time 7.8818 LRDIAG: cpu time 4.7538: real time 4.7620 LRDIIS: cpu time 15.7193: real time 15.7564 LRDIAG: cpu time 6.1775: real time 6.1864 MIXING: cpu time 0.0618: real time 0.0619 -------------------------------------------- LOOP: cpu time 43.6830: real time 43.7665 Broyden mixing: rms(total) = 0.69592E+00 rms(broyden)= 0.69581E+00 rms(prec ) = 0.82041E+00 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -23.07237675 --------------------------------------------------- free energy TOTEN = -23.07237675 eV energy without entropy = -23.07237675 ----------------------------------------- Iteration 1( 3) --------------------------------------- POT+DIJ: cpu time 3.8839: real time 3.8937 HAMIL1: cpu time 6.8952: real time 6.9132 LRDIAG: cpu time 3.8938: real time 3.9005 LRDIIS: cpu time 14.8583: real time 14.8902 LRDIAG: cpu time 3.2849: real time 3.2893 MIXING: cpu time 0.0680: real time 0.0681 -------------------------------------------- LOOP: cpu time 35.2292: real time 35.3034 Broyden mixing: rms(total) = 0.41096E+00 rms(broyden)= 0.41095E+00 rms(prec ) = 0.47819E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3586 2.3586 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.43847295 -V(xc)+E(xc) XCENC = 0.25238439 PAW double counting = 1.95156641 -1.94940783 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.23799924 --------------------------------------------------- free energy TOTEN = -22.42192921 eV energy without entropy = -22.42192921 ----------------------------------------- Iteration 1( 4) --------------------------------------- POT+DIJ: cpu time 4.5013: real time 4.5109 HAMIL1: cpu time 6.9780: real time 6.9936 LRDIAG: cpu time 3.9787: real time 3.9854 LRDIIS: cpu time 14.9828: real time 15.0152 LRDIAG: cpu time 3.5594: real time 3.5647 MIXING: cpu time 0.0661: real time 0.0663 -------------------------------------------- LOOP: cpu time 37.2407: real time 37.3159 Broyden mixing: rms(total) = 0.64139E-01 rms(broyden)= 0.64137E-01 rms(prec ) = 0.72874E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.2176 2.0590 2.3761 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.33009458 -V(xc)+E(xc) XCENC = 1.41694922 PAW double counting = 10.44258148 -10.42926203 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.43091428 --------------------------------------------------- free energy TOTEN = -22.33074019 eV energy without entropy = -22.33074019 ----------------------------------------- Iteration 1( 5) --------------------------------------- POT+DIJ: cpu time 4.4363: real time 4.4452 HAMIL1: cpu time 6.9679: real time 6.9841 LRDIAG: cpu time 3.8710: real time 3.8772 LRDIIS: cpu time 14.9901: real time 15.0216 LRDIAG: cpu time 3.5610: real time 3.5651 MIXING: cpu time 0.0586: real time 0.0586 -------------------------------------------- LOOP: cpu time 37.1301: real time 37.2024 Broyden mixing: rms(total) = 0.77362E-02 rms(broyden)= 0.77351E-02 rms(prec ) = 0.84543E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0206 1.4947 2.4727 2.0944 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.40566196 -V(xc)+E(xc) XCENC = 1.54785854 PAW double counting = 10.35522528 -10.33974671 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52437476 --------------------------------------------------- free energy TOTEN = -22.36669960 eV energy without entropy = -22.36669960 ----------------------------------------- Iteration 1( 6) --------------------------------------- POT+DIJ: cpu time 4.5099: real time 4.5189 HAMIL1: cpu time 6.9447: real time 6.9588 LRDIAG: cpu time 3.5463: real time 3.5515 LRDIIS: cpu time 15.0451: real time 15.0792 LRDIAG: cpu time 3.5797: real time 3.5861 MIXING: cpu time 0.0622: real time 0.0625 -------------------------------------------- LOOP: cpu time 36.9033: real time 36.9792 Broyden mixing: rms(total) = 0.37098E-02 rms(broyden)= 0.37095E-02 rms(prec ) = 0.39825E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0937 1.0485 1.8582 2.9576 2.5103 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41877067 -V(xc)+E(xc) XCENC = 1.56204899 PAW double counting = 10.15298628 -10.13754251 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53057441 --------------------------------------------------- free energy TOTEN = -22.37185232 eV energy without entropy = -22.37185232 ----------------------------------------- Iteration 1( 7) --------------------------------------- POT+DIJ: cpu time 4.3109: real time 4.3212 HAMIL1: cpu time 5.9936: real time 6.0083 LRDIAG: cpu time 3.9028: real time 3.9096 LRDIIS: cpu time 15.4082: real time 15.4406 LRDIAG: cpu time 3.3413: real time 3.3454 MIXING: cpu time 0.0677: real time 0.0679 -------------------------------------------- LOOP: cpu time 35.6720: real time 35.7446 Broyden mixing: rms(total) = 0.72331E-03 rms(broyden)= 0.72318E-03 rms(prec ) = 0.86523E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8735 2.8150 2.4276 1.9869 0.9483 1.1897 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42189662 -V(xc)+E(xc) XCENC = 1.56818492 PAW double counting = 9.95746648 -9.94211450 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53681634 --------------------------------------------------- free energy TOTEN = -22.37517605 eV energy without entropy = -22.37517605 ----------------------------------------- Iteration 1( 8) --------------------------------------- POT+DIJ: cpu time 4.4060: real time 4.4149 HAMIL1: cpu time 6.9008: real time 6.9170 LRDIAG: cpu time 3.8592: real time 3.8650 LRDIIS: cpu time 15.7390: real time 15.7745 LRDIAG: cpu time 3.6768: real time 3.6810 MIXING: cpu time 0.0514: real time 0.0515 -------------------------------------------- LOOP: cpu time 37.7897: real time 37.8650 Broyden mixing: rms(total) = 0.22541E-03 rms(broyden)= 0.22537E-03 rms(prec ) = 0.26529E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8049 2.8890 2.4514 1.9373 1.6303 0.9607 0.9607 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42476035 -V(xc)+E(xc) XCENC = 1.56909896 PAW double counting = 9.97842114 -9.96306274 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53480135 --------------------------------------------------- free energy TOTEN = -22.37510434 eV energy without entropy = -22.37510434 ----------------------------------------- Iteration 1( 9) --------------------------------------- POT+DIJ: cpu time 4.4712: real time 4.4799 HAMIL1: cpu time 6.5756: real time 6.5859 LRDIAG: cpu time 3.8059: real time 3.8098 LRDIIS: cpu time 16.2956: real time 16.3278 LRDIAG: cpu time 3.2644: real time 3.2667 MIXING: cpu time 0.0705: real time 0.0707 -------------------------------------------- LOOP: cpu time 37.0680: real time 37.1303 Broyden mixing: rms(total) = 0.70715E-04 rms(broyden)= 0.70705E-04 rms(prec ) = 0.76513E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8236 2.8681 2.4819 2.2518 1.8671 1.3387 1.0152 0.9429 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42431218 -V(xc)+E(xc) XCENC = 1.56906338 PAW double counting = 9.97720110 -9.96183692 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53528988 --------------------------------------------------- free energy TOTEN = -22.37517451 eV energy without entropy = -22.37517451 ----------------------------------------- Iteration 1( 10) --------------------------------------- POT+DIJ: cpu time 4.4692: real time 4.4797 HAMIL1: cpu time 7.0180: real time 7.0352 LRDIAG: cpu time 3.9367: real time 3.9441 LRDIIS: cpu time 17.5306: real time 17.5652 LRDIAG: cpu time 3.6108: real time 3.6145 MIXING: cpu time 0.0228: real time 0.0229 -------------------------------------------- LOOP: cpu time 39.6286: real time 39.7063 Broyden mixing: rms(total) = 0.22830E-04 rms(broyden)= 0.22828E-04 rms(prec ) = 0.25719E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7579 2.8982 2.4963 2.4187 1.9671 0.9605 0.9605 1.1811 1.1811 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42426997 -V(xc)+E(xc) XCENC = 1.56903836 PAW double counting = 9.97914509 -9.96377844 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53531906 --------------------------------------------------- free energy TOTEN = -22.37518401 eV energy without entropy = -22.37518401 ----------------------------------------- Iteration 1( 11) --------------------------------------- POT+DIJ: cpu time 4.0853: real time 4.0928 HAMIL1: cpu time 6.8116: real time 6.8225 LRDIAG: cpu time 3.7461: real time 3.7511 LRDIIS: cpu time 18.6037: real time 18.6361 LRDIAG: cpu time 3.6379: real time 3.6398 MIXING: cpu time 0.0477: real time 0.0478 -------------------------------------------- LOOP: cpu time 40.0709: real time 40.1315 Broyden mixing: rms(total) = 0.83631E-05 rms(broyden)= 0.83622E-05 rms(prec ) = 0.95253E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7712 2.8950 2.6233 2.4799 2.0245 1.8803 1.1399 1.0575 0.9451 0.8949 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42425268 -V(xc)+E(xc) XCENC = 1.56904798 PAW double counting = 9.97988355 -9.96451570 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53535071 --------------------------------------------------- free energy TOTEN = -22.37518756 eV energy without entropy = -22.37518756 ----------------------------------------- Iteration 1( 12) --------------------------------------- POT+DIJ: cpu time 4.4866: real time 4.4924 HAMIL1: cpu time 6.8263: real time 6.8326 LRDIAG: cpu time 3.9448: real time 3.9493 LRDIIS: cpu time 19.2689: real time 19.2980 LRDIAG: cpu time 3.6121: real time 3.6165 MIXING: cpu time 0.0607: real time 0.0608 -------------------------------------------- LOOP: cpu time 41.3944: real time 41.4504 Broyden mixing: rms(total) = 0.16623E-05 rms(broyden)= 0.16618E-05 rms(prec ) = 0.19086E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7103 2.9188 2.6962 2.4462 2.1209 1.8927 1.2450 1.0938 0.9166 0.9166 0.8567 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42425984 -V(xc)+E(xc) XCENC = 1.56905000 PAW double counting = 9.98012386 -9.96475610 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53534658 --------------------------------------------------- free energy TOTEN = -22.37518866 eV energy without entropy = -22.37518866 ----------------------------------------- Iteration 1( 13) --------------------------------------- POT+DIJ: cpu time 4.4065: real time 4.4149 HAMIL1: cpu time 6.9393: real time 6.9512 LRDIAG: cpu time 3.7213: real time 3.7239 LRDIIS: cpu time 19.3550: real time 19.3839 LRDIAG: cpu time 2.8703: real time 2.8721 MIXING: cpu time 0.0726: real time 0.0728 -------------------------------------------- LOOP: cpu time 40.1171: real time 40.1745 Broyden mixing: rms(total) = 0.10716E-05 rms(broyden)= 0.10713E-05 rms(prec ) = 0.12331E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6497 2.9178 2.7023 2.4421 2.1598 1.9039 1.1985 1.1985 0.9548 0.9548 0.9220 0.7917 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42425866 -V(xc)+E(xc) XCENC = 1.56904937 PAW double counting = 9.98013082 -9.96476307 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53534723 --------------------------------------------------- free energy TOTEN = -22.37518878 eV energy without entropy = -22.37518878 ----------------------------------------- Iteration 1( 14) --------------------------------------- POT+DIJ: cpu time 4.0287: real time 4.0355 HAMIL1: cpu time 6.4401: real time 6.4498 LRDIAG: cpu time 3.4507: real time 3.4531 LRDIIS: cpu time 19.6358: real time 19.6657 LRDIAG: cpu time 3.2262: real time 3.2278 MIXING: cpu time 0.0551: real time 0.0553 -------------------------------------------- LOOP: cpu time 39.6139: real time 39.6670 Broyden mixing: rms(total) = 0.54567E-06 rms(broyden)= 0.54555E-06 rms(prec ) = 0.59077E-06 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6094 2.9220 2.7204 2.4423 2.1874 1.8945 1.3582 1.3582 1.0341 1.0341 0.9269 0.8462 0.5887 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42425964 -V(xc)+E(xc) XCENC = 1.56904948 PAW double counting = 9.98012364 -9.96475590 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53534631 --------------------------------------------------- free energy TOTEN = -22.37518873 eV energy without entropy = -22.37518873 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 1 : 44.351 0.030 -0.000 dielectric tensor component 1 : 7.008 0.004 -0.000 -------------------------------------------------------------------------------------------------------- FORLOC: cpu time 0.0149: real time 0.0150 FORNL : cpu time 5.7932: real time 5.7950 STRESS: cpu time 13.1926: real time 13.2112 FORCOR: cpu time 0.0394: real time 0.0395 OFIELD: cpu time 0.0037: real time 0.0037 FORLOC: cpu time 0.0208: real time 0.0207 FORNL : cpu time 5.8175: real time 5.8182 STRESS: cpu time 13.4291: real time 13.4494 FORCOR: cpu time 0.0369: real time 0.0370 OFIELD: cpu time 0.0086: real time 0.0086 FORNLD: cpu time 900.8804: real time 901.8673 PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst) ----------------------------------------------------------------------------- 0.00004 -0.00038 48.54055 ( -0.00002 0.00001 1.91252) -0.00036 0.00044 0.10232 ( 0.00001 -0.00002 -0.00455) 48.54052 0.10225 0.00003 ( 1.91252 -0.00455 -0.00002) PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2) ----------------------------------------------------------------------------- 0.00000 -0.00000 0.58218 -0.00000 0.00001 0.00123 0.58218 0.00123 0.00000 POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic) ----------------------------------------------------------------------------------------- 1.55336 0.89144 2.52649 2.66989 -0.00301 -0.00634 ( 0.21283 4.00000) 1.53469 4.45721 7.58139 2.66994 -0.00303 0.00631 ( 0.21283 4.00000) 12.33220 0.00000 10.10826 2.67781 0.00247 0.00377 ( 0.21277 4.00000) 0.02000 0.00000 5.05336 2.67783 0.00241 -0.00383 ( 0.21277 4.00000) 0.00934 3.56576 2.52649 2.66990 -0.00305 -0.00635 ( 0.21283 4.00000) 12.34286 1.78289 7.58139 2.66994 -0.00301 0.00635 ( 0.21283 4.00000) 1.52403 2.67433 10.10826 2.67782 0.00242 0.00380 ( 0.21277 4.00000) 1.56402 2.67433 5.05336 2.67787 0.00248 -0.00383 ( 0.21277 4.00000) 1.55336 6.24009 2.52649 2.66989 -0.00302 -0.00634 ( 0.21283 4.00000) 1.53469 9.80586 7.58139 2.66996 -0.00308 0.00631 ( 0.21283 4.00000) 12.33220 5.34865 10.10826 2.67782 0.00251 0.00380 ( 0.21277 4.00000) 0.02000 5.34865 5.05336 2.67782 0.00245 -0.00386 ( 0.21277 4.00000) 0.00934 8.91441 2.52649 2.66988 -0.00304 -0.00627 ( 0.21283 4.00000) 12.34286 7.13154 7.58139 2.66992 -0.00304 0.00636 ( 0.21283 4.00000) 1.52403 8.02298 10.10826 2.67777 0.00242 0.00382 ( 0.21277 4.00000) 1.56402 8.02298 5.05336 2.67786 0.00244 -0.00383 ( 0.21277 4.00000) 4.64141 0.89144 2.52649 2.66991 -0.00306 -0.00637 ( 0.21283 4.00000) 4.62274 4.45721 7.58139 2.66991 -0.00303 0.00629 ( 0.21283 4.00000) 3.06805 0.00000 10.10826 2.67781 0.00249 0.00384 ( 0.21277 4.00000) 3.10805 0.00000 5.05336 2.67778 0.00242 -0.00380 ( 0.21277 4.00000) 3.09739 3.56576 2.52649 2.66985 -0.00308 -0.00629 ( 0.21283 4.00000) 3.07871 1.78289 7.58139 2.66994 -0.00305 0.00638 ( 0.21283 4.00000) 4.61208 2.67433 10.10826 2.67778 0.00248 0.00383 ( 0.21277 4.00000) 4.65207 2.67433 5.05336 2.67783 0.00249 -0.00383 ( 0.21277 4.00000) 4.64141 6.24009 2.52649 2.66990 -0.00300 -0.00631 ( 0.21283 4.00000) 4.62274 9.80586 7.58139 2.66993 -0.00309 0.00631 ( 0.21283 4.00000) 3.06805 5.34865 10.10826 2.67780 0.00250 0.00381 ( 0.21277 4.00000) 3.10805 5.34865 5.05336 2.67783 0.00244 -0.00384 ( 0.21277 4.00000) 3.09739 8.91441 2.52649 2.66989 -0.00301 -0.00634 ( 0.21283 4.00000) 3.07871 7.13154 7.58139 2.66988 -0.00309 0.00632 ( 0.21283 4.00000) 4.61208 8.02298 10.10826 2.67783 0.00247 0.00388 ( 0.21277 4.00000) 4.65207 8.02298 5.05336 2.67781 0.00249 -0.00378 ( 0.21277 4.00000) 7.72946 0.89144 2.52649 2.66990 -0.00306 -0.00631 ( 0.21283 4.00000) 7.71079 4.45721 7.58139 2.66994 -0.00300 0.00627 ( 0.21283 4.00000) 6.15610 0.00000 10.10826 2.67784 0.00249 0.00384 ( 0.21277 4.00000) 6.19610 0.00000 5.05336 2.67785 0.00247 -0.00380 ( 0.21277 4.00000) 6.18544 3.56576 2.52649 2.66988 -0.00306 -0.00630 ( 0.21283 4.00000) 6.16676 1.78289 7.58139 2.66992 -0.00303 0.00632 ( 0.21283 4.00000) 7.70013 2.67433 10.10826 2.67779 0.00245 0.00378 ( 0.21277 4.00000) 7.74012 2.67433 5.05336 2.67783 0.00245 -0.00379 ( 0.21277 4.00000) 7.72946 6.24009 2.52649 2.66991 -0.00302 -0.00631 ( 0.21283 4.00000) 7.71079 9.80586 7.58139 2.66991 -0.00304 0.00630 ( 0.21283 4.00000) 6.15610 5.34865 10.10826 2.67780 0.00250 0.00378 ( 0.21277 4.00000) 6.19610 5.34865 5.05336 2.67782 0.00246 -0.00382 ( 0.21277 4.00000) 6.18544 8.91441 2.52649 2.66990 -0.00305 -0.00632 ( 0.21283 4.00000) 6.16676 7.13154 7.58139 2.66993 -0.00305 0.00634 ( 0.21283 4.00000) 7.70013 8.02298 10.10826 2.67778 0.00240 0.00384 ( 0.21277 4.00000) 7.74012 8.02298 5.05336 2.67787 0.00244 -0.00381 ( 0.21277 4.00000) 10.81751 0.89144 2.52649 2.66991 -0.00306 -0.00634 ( 0.21283 4.00000) 10.79884 4.45721 7.58139 2.66987 -0.00303 0.00633 ( 0.21283 4.00000) 9.24415 0.00000 10.10826 2.67781 0.00245 0.00381 ( 0.21277 4.00000) 9.28415 0.00000 5.05336 2.67778 0.00248 -0.00380 ( 0.21277 4.00000) 9.27349 3.56576 2.52649 2.66988 -0.00304 -0.00632 ( 0.21283 4.00000) 9.25481 1.78289 7.58139 2.66992 -0.00307 0.00633 ( 0.21283 4.00000) 10.78818 2.67433 10.10826 2.67778 0.00250 0.00376 ( 0.21277 4.00000) 10.82817 2.67433 5.05336 2.67785 0.00247 -0.00381 ( 0.21277 4.00000) 10.81751 6.24009 2.52649 2.66990 -0.00304 -0.00629 ( 0.21283 4.00000) 10.79884 9.80586 7.58139 2.66986 -0.00311 0.00635 ( 0.21283 4.00000) 9.24415 5.34865 10.10826 2.67782 0.00248 0.00386 ( 0.21277 4.00000) 9.28415 5.34865 5.05336 2.67783 0.00249 -0.00379 ( 0.21277 4.00000) 9.27349 8.91441 2.52649 2.66990 -0.00301 -0.00638 ( 0.21283 4.00000) 9.25481 7.13154 7.58139 2.66992 -0.00307 0.00636 ( 0.21283 4.00000) 10.78818 8.02298 10.10826 2.67782 0.00242 0.00383 ( 0.21277 4.00000) 10.82817 8.02298 5.05336 2.67784 0.00247 -0.00381 ( 0.21277 4.00000) 1.56385 0.89144 4.42750 -2.69437 -0.00052 0.00529 ( -0.08973 4.00000) 1.52420 4.45721 9.48240 -2.69454 -0.00058 -0.00531 ( -0.08973 4.00000) 0.00603 0.00000 1.89353 -2.65010 0.00116 -0.00024 ( -0.08957 4.00000) 12.34617 0.00000 6.94843 -2.64995 0.00108 0.00025 ( -0.08957 4.00000) 0.01983 3.56576 4.42750 -2.69443 -0.00052 0.00536 ( -0.08973 4.00000) 12.33237 1.78289 9.48240 -2.69446 -0.00053 -0.00530 ( -0.08973 4.00000) 1.55005 2.67433 1.89353 -2.65011 0.00110 -0.00025 ( -0.08957 4.00000) 1.53800 2.67433 6.94843 -2.64998 0.00117 0.00031 ( -0.08957 4.00000) 1.56385 6.24009 4.42750 -2.69443 -0.00048 0.00531 ( -0.08973 4.00000) 1.52420 9.80586 9.48240 -2.69458 -0.00060 -0.00542 ( -0.08973 4.00000) 0.00603 5.34865 1.89353 -2.65009 0.00112 -0.00026 ( -0.08957 4.00000) 12.34617 5.34865 6.94843 -2.64992 0.00112 0.00027 ( -0.08957 4.00000) 0.01983 8.91441 4.42750 -2.69454 -0.00048 0.00528 ( -0.08973 4.00000) 12.33237 7.13154 9.48240 -2.69457 -0.00058 -0.00530 ( -0.08973 4.00000) 1.55005 8.02298 1.89353 -2.65012 0.00112 -0.00024 ( -0.08957 4.00000) 1.53800 8.02298 6.94843 -2.64993 0.00104 0.00025 ( -0.08957 4.00000) 4.65190 0.89144 4.42750 -2.69433 -0.00048 0.00519 ( -0.08973 4.00000) 4.61225 4.45721 9.48240 -2.69453 -0.00058 -0.00536 ( -0.08973 4.00000) 3.09408 0.00000 1.89353 -2.65016 0.00109 -0.00029 ( -0.08957 4.00000) 3.08202 0.00000 6.94843 -2.64996 0.00110 0.00027 ( -0.08957 4.00000) 3.10788 3.56576 4.42750 -2.69448 -0.00060 0.00523 ( -0.08973 4.00000) 3.06822 1.78289 9.48240 -2.69455 -0.00055 -0.00528 ( -0.08973 4.00000) 4.63810 2.67433 1.89353 -2.65013 0.00121 -0.00031 ( -0.08957 4.00000) 4.62605 2.67433 6.94843 -2.64990 0.00107 0.00026 ( -0.08957 4.00000) 4.65190 6.24009 4.42750 -2.69439 -0.00061 0.00531 ( -0.08973 4.00000) 4.61225 9.80586 9.48240 -2.69459 -0.00063 -0.00534 ( -0.08973 4.00000) 3.09408 5.34865 1.89353 -2.65016 0.00117 -0.00020 ( -0.08957 4.00000) 3.08202 5.34865 6.94843 -2.64995 0.00108 0.00024 ( -0.08957 4.00000) 3.10788 8.91441 4.42750 -2.69454 -0.00053 0.00530 ( -0.08973 4.00000) 3.06822 7.13154 9.48240 -2.69455 -0.00068 -0.00531 ( -0.08973 4.00000) 4.63810 8.02298 1.89353 -2.65011 0.00120 -0.00016 ( -0.08957 4.00000) 4.62605 8.02298 6.94843 -2.64993 0.00123 0.00023 ( -0.08957 4.00000) 7.73995 0.89144 4.42750 -2.69438 -0.00052 0.00535 ( -0.08973 4.00000) 7.70030 4.45721 9.48240 -2.69458 -0.00063 -0.00539 ( -0.08973 4.00000) 6.18213 0.00000 1.89353 -2.65010 0.00112 -0.00028 ( -0.08957 4.00000) 6.17007 0.00000 6.94843 -2.64995 0.00112 0.00026 ( -0.08957 4.00000) 6.19593 3.56576 4.42750 -2.69446 -0.00054 0.00527 ( -0.08973 4.00000) 6.15627 1.78289 9.48240 -2.69451 -0.00061 -0.00526 ( -0.08973 4.00000) 7.72615 2.67433 1.89353 -2.65017 0.00117 -0.00018 ( -0.08957 4.00000) 7.71410 2.67433 6.94843 -2.65002 0.00112 0.00023 ( -0.08957 4.00000) 7.73995 6.24009 4.42750 -2.69439 -0.00047 0.00524 ( -0.08973 4.00000) 7.70030 9.80586 9.48240 -2.69455 -0.00055 -0.00536 ( -0.08973 4.00000) 6.18213 5.34865 1.89353 -2.65011 0.00116 -0.00025 ( -0.08957 4.00000) 6.17007 5.34865 6.94843 -2.64993 0.00111 0.00019 ( -0.08957 4.00000) 6.19593 8.91441 4.42750 -2.69453 -0.00049 0.00532 ( -0.08973 4.00000) 6.15627 7.13154 9.48240 -2.69450 -0.00057 -0.00531 ( -0.08973 4.00000) 7.72615 8.02298 1.89353 -2.65010 0.00113 -0.00026 ( -0.08957 4.00000) 7.71410 8.02298 6.94843 -2.64996 0.00107 0.00035 ( -0.08957 4.00000) 10.82800 0.89144 4.42750 -2.69439 -0.00048 0.00529 ( -0.08973 4.00000) 10.78835 4.45721 9.48240 -2.69456 -0.00064 -0.00535 ( -0.08973 4.00000) 9.27018 0.00000 1.89353 -2.65014 0.00110 -0.00022 ( -0.08957 4.00000) 9.25812 0.00000 6.94843 -2.64993 0.00110 0.00025 ( -0.08957 4.00000) 9.28398 3.56576 4.42750 -2.69444 -0.00055 0.00527 ( -0.08973 4.00000) 9.24432 1.78289 9.48240 -2.69453 -0.00047 -0.00532 ( -0.08973 4.00000) 10.81420 2.67433 1.89353 -2.65017 0.00118 -0.00026 ( -0.08957 4.00000) 10.80215 2.67433 6.94843 -2.64999 0.00108 0.00020 ( -0.08957 4.00000) 10.82800 6.24009 4.42750 -2.69431 -0.00053 0.00531 ( -0.08973 4.00000) 10.78835 9.80586 9.48240 -2.69455 -0.00054 -0.00532 ( -0.08973 4.00000) 9.27018 5.34865 1.89353 -2.65010 0.00109 -0.00030 ( -0.08957 4.00000) 9.25812 5.34865 6.94843 -2.65001 0.00107 0.00024 ( -0.08957 4.00000) 9.28398 8.91441 4.42750 -2.69449 -0.00055 0.00532 ( -0.08973 4.00000) 9.24432 7.13154 9.48240 -2.69446 -0.00057 -0.00530 ( -0.08973 4.00000) 10.81420 8.02298 1.89353 -2.65017 0.00118 -0.00019 ( -0.08957 4.00000) 10.80215 8.02298 6.94843 -2.64992 0.00119 0.00021 ( -0.08957 4.00000) ----------------------------------------------------------------------------------------- total drift (improves with k-points): 0.10240 -0.00026 -0.00042 -------------------------------------------------------------------------------------------------------- Linear response to external field, progress : Direction: 2 ----------------------------------------- Iteration 2( 1) --------------------------------------- POT+DIJ: cpu time 4.6776: real time 4.6826 HAMIL1: cpu time 7.4928: real time 7.5006 LRDIAG: cpu time 4.3300: real time 4.3311 LRDIIS: cpu time 17.1906: real time 17.2155 LRDIAG: cpu time 5.0998: real time 5.1027 -------------------------------------------- LOOP: cpu time 38.7913: real time 38.8330 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.47127610 --------------------------------------------------- free energy TOTEN = -22.47127610 eV energy without entropy = -22.47127610 ----------------------------------------- Iteration 2( 2) --------------------------------------- POT+DIJ: cpu time 4.9425: real time 4.9508 HAMIL1: cpu time 7.5400: real time 7.5567 LRDIAG: cpu time 4.3743: real time 4.3817 LRDIIS: cpu time 15.2632: real time 15.2959 LRDIAG: cpu time 5.7096: real time 5.7163 MIXING: cpu time 0.0782: real time 0.0784 -------------------------------------------- LOOP: cpu time 41.4533: real time 41.5300 Broyden mixing: rms(total) = 0.69579E+00 rms(broyden)= 0.69548E+00 rms(prec ) = 0.82003E+00 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -23.05533606 --------------------------------------------------- free energy TOTEN = -23.05533606 eV energy without entropy = -23.05533606 ----------------------------------------- Iteration 2( 3) --------------------------------------- POT+DIJ: cpu time 4.8172: real time 4.8267 HAMIL1: cpu time 7.5066: real time 7.5226 LRDIAG: cpu time 4.2517: real time 4.2594 LRDIIS: cpu time 15.6012: real time 15.6376 LRDIAG: cpu time 4.0149: real time 4.0186 MIXING: cpu time 0.0843: real time 0.0844 -------------------------------------------- LOOP: cpu time 39.8531: real time 39.9303 Broyden mixing: rms(total) = 0.41075E+00 rms(broyden)= 0.41074E+00 rms(prec ) = 0.47796E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3587 2.3587 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.43832108 -V(xc)+E(xc) XCENC = 0.25258244 PAW double counting = 1.95081423 -1.94865504 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.22117636 --------------------------------------------------- free energy TOTEN = -22.40475581 eV energy without entropy = -22.40475581 ----------------------------------------- Iteration 2( 4) --------------------------------------- POT+DIJ: cpu time 4.9759: real time 4.9830 HAMIL1: cpu time 7.2060: real time 7.2210 LRDIAG: cpu time 4.3722: real time 4.3787 LRDIIS: cpu time 15.7681: real time 15.8060 LRDIAG: cpu time 4.0085: real time 4.0133 MIXING: cpu time 0.0855: real time 0.0855 -------------------------------------------- LOOP: cpu time 39.9942: real time 40.0712 Broyden mixing: rms(total) = 0.64028E-01 rms(broyden)= 0.64022E-01 rms(prec ) = 0.72730E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.2186 2.0572 2.3800 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.32920413 -V(xc)+E(xc) XCENC = 1.41651873 PAW double counting = 10.44286099 -10.42953539 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.41492429 --------------------------------------------------- free energy TOTEN = -22.31428408 eV energy without entropy = -22.31428408 ----------------------------------------- Iteration 2( 5) --------------------------------------- POT+DIJ: cpu time 4.1525: real time 4.1593 HAMIL1: cpu time 7.5543: real time 7.5692 LRDIAG: cpu time 4.4070: real time 4.4117 LRDIIS: cpu time 15.8271: real time 15.8678 LRDIAG: cpu time 3.5513: real time 3.5551 MIXING: cpu time 0.0696: real time 0.0696 -------------------------------------------- LOOP: cpu time 38.6260: real time 38.7008 Broyden mixing: rms(total) = 0.76739E-02 rms(broyden)= 0.76721E-02 rms(prec ) = 0.83776E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0143 1.4753 2.4669 2.1008 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.40554407 -V(xc)+E(xc) XCENC = 1.54781916 PAW double counting = 10.34998493 -10.33450031 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.50785085 --------------------------------------------------- free energy TOTEN = -22.35009116 eV energy without entropy = -22.35009116 ----------------------------------------- Iteration 2( 6) --------------------------------------- POT+DIJ: cpu time 5.0734: real time 5.0830 HAMIL1: cpu time 7.5502: real time 7.5689 LRDIAG: cpu time 4.4075: real time 4.4153 LRDIIS: cpu time 16.0463: real time 16.0807 LRDIAG: cpu time 4.0411: real time 4.0467 MIXING: cpu time 0.0917: real time 0.0918 -------------------------------------------- LOOP: cpu time 40.7868: real time 40.8676 Broyden mixing: rms(total) = 0.37146E-02 rms(broyden)= 0.37140E-02 rms(prec ) = 0.39915E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1098 1.0516 3.0149 1.8664 2.5063 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41769320 -V(xc)+E(xc) XCENC = 1.56136695 PAW double counting = 10.14470588 -10.12926461 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.51425895 --------------------------------------------------- free energy TOTEN = -22.35514394 eV energy without entropy = -22.35514394 ----------------------------------------- Iteration 2( 7) --------------------------------------- POT+DIJ: cpu time 4.9495: real time 4.9588 HAMIL1: cpu time 7.5375: real time 7.5558 LRDIAG: cpu time 4.3997: real time 4.4064 LRDIIS: cpu time 16.1549: real time 16.1931 LRDIAG: cpu time 4.0205: real time 4.0259 MIXING: cpu time 0.0851: real time 0.0853 -------------------------------------------- LOOP: cpu time 40.7510: real time 40.8346 Broyden mixing: rms(total) = 0.74747E-03 rms(broyden)= 0.74723E-03 rms(prec ) = 0.88386E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8676 2.8297 2.4336 1.9777 0.9358 1.1611 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42118826 -V(xc)+E(xc) XCENC = 1.56782691 PAW double counting = 9.94346983 -9.92812546 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52056109 --------------------------------------------------- free energy TOTEN = -22.35857808 eV energy without entropy = -22.35857808 ----------------------------------------- Iteration 2( 8) --------------------------------------- POT+DIJ: cpu time 5.0322: real time 5.0404 HAMIL1: cpu time 7.0790: real time 7.0951 LRDIAG: cpu time 4.1294: real time 4.1352 LRDIIS: cpu time 16.7001: real time 16.7395 LRDIAG: cpu time 4.1916: real time 4.1973 MIXING: cpu time 0.0618: real time 0.0620 -------------------------------------------- LOOP: cpu time 40.9667: real time 41.0468 Broyden mixing: rms(total) = 0.20970E-03 rms(broyden)= 0.20958E-03 rms(prec ) = 0.24512E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8584 2.9026 2.4546 1.9185 1.9185 0.9781 0.9781 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42391617 -V(xc)+E(xc) XCENC = 1.56860695 PAW double counting = 9.96802435 -9.95267111 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.51849095 --------------------------------------------------- free energy TOTEN = -22.35844693 eV energy without entropy = -22.35844693 ----------------------------------------- Iteration 2( 9) --------------------------------------- POT+DIJ: cpu time 5.0300: real time 5.0375 HAMIL1: cpu time 7.6900: real time 7.7044 LRDIAG: cpu time 4.3870: real time 4.3925 LRDIIS: cpu time 16.7882: real time 16.8198 LRDIAG: cpu time 2.5995: real time 2.6008 MIXING: cpu time 0.0370: real time 0.0371 -------------------------------------------- LOOP: cpu time 40.8009: real time 40.8622 Broyden mixing: rms(total) = 0.53551E-04 rms(broyden)= 0.53529E-04 rms(prec ) = 0.58374E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8201 2.8841 2.4990 2.3160 1.9132 1.1784 1.0242 0.9261 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42348217 -V(xc)+E(xc) XCENC = 1.56857724 PAW double counting = 9.96861482 -9.95325324 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.51897063 --------------------------------------------------- free energy TOTEN = -22.35851397 eV energy without entropy = -22.35851397 ----------------------------------------- Iteration 2( 10) --------------------------------------- POT+DIJ: cpu time 4.4872: real time 4.4929 HAMIL1: cpu time 6.9549: real time 6.9674 LRDIAG: cpu time 3.9361: real time 3.9402 LRDIIS: cpu time 17.4817: real time 17.5091 LRDIAG: cpu time 3.5581: real time 3.5599 MIXING: cpu time 0.0315: real time 0.0315 -------------------------------------------- LOOP: cpu time 39.5837: real time 39.6376 Broyden mixing: rms(total) = 0.19579E-04 rms(broyden)= 0.19575E-04 rms(prec ) = 0.21247E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8271 2.9143 2.5543 2.4629 2.0263 1.6812 1.0576 0.9602 0.9602 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42348631 -V(xc)+E(xc) XCENC = 1.56855660 PAW double counting = 9.96975516 -9.95439275 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.51895063 --------------------------------------------------- free energy TOTEN = -22.35851793 eV energy without entropy = -22.35851793 ----------------------------------------- Iteration 2( 11) --------------------------------------- POT+DIJ: cpu time 4.4661: real time 4.4724 HAMIL1: cpu time 6.8613: real time 6.8732 LRDIAG: cpu time 3.8232: real time 3.8271 LRDIIS: cpu time 17.6473: real time 17.6733 LRDIAG: cpu time 4.7083: real time 4.7105 MIXING: cpu time 0.0661: real time 0.0663 -------------------------------------------- LOOP: cpu time 40.3284: real time 40.3821 Broyden mixing: rms(total) = 0.81731E-05 rms(broyden)= 0.81722E-05 rms(prec ) = 0.97838E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7904 2.9194 2.7335 2.4420 2.0941 1.8961 1.1444 1.0444 0.9594 0.8800 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42347119 -V(xc)+E(xc) XCENC = 1.56856451 PAW double counting = 9.97073883 -9.95537522 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.51897780 --------------------------------------------------- free energy TOTEN = -22.35852088 eV energy without entropy = -22.35852088 ----------------------------------------- Iteration 2( 12) --------------------------------------- POT+DIJ: cpu time 4.4419: real time 4.4507 HAMIL1: cpu time 6.7774: real time 6.7916 LRDIAG: cpu time 3.5350: real time 3.5400 LRDIIS: cpu time 18.3948: real time 18.4360 LRDIAG: cpu time 3.6129: real time 3.6177 MIXING: cpu time 0.0537: real time 0.0539 -------------------------------------------- LOOP: cpu time 40.0021: real time 40.0811 Broyden mixing: rms(total) = 0.15694E-05 rms(broyden)= 0.15683E-05 rms(prec ) = 0.17385E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7201 2.9238 2.7065 2.4426 2.1596 1.8924 1.1427 1.1427 0.9195 0.9195 0.9516 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42347738 -V(xc)+E(xc) XCENC = 1.56856287 PAW double counting = 9.97075358 -9.95539025 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.51896993 --------------------------------------------------- free energy TOTEN = -22.35852112 eV energy without entropy = -22.35852112 ----------------------------------------- Iteration 2( 13) --------------------------------------- POT+DIJ: cpu time 4.4835: real time 4.4942 HAMIL1: cpu time 6.9531: real time 6.9673 LRDIAG: cpu time 3.9527: real time 3.9595 LRDIIS: cpu time 19.3587: real time 19.4016 LRDIAG: cpu time 3.7594: real time 3.7651 MIXING: cpu time 0.0423: real time 0.0425 -------------------------------------------- LOOP: cpu time 41.1263: real time 41.2105 Broyden mixing: rms(total) = 0.11791E-05 rms(broyden)= 0.11790E-05 rms(prec ) = 0.13755E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6727 2.9286 2.7119 2.4383 2.2150 1.8948 1.3964 1.1865 0.9751 0.9751 0.9498 0.7279 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42347868 -V(xc)+E(xc) XCENC = 1.56856356 PAW double counting = 9.97076370 -9.95540040 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.51896944 --------------------------------------------------- free energy TOTEN = -22.35852126 eV energy without entropy = -22.35852126 ----------------------------------------- Iteration 2( 14) --------------------------------------- POT+DIJ: cpu time 4.3783: real time 4.3900 HAMIL1: cpu time 6.9794: real time 6.9933 LRDIAG: cpu time 3.9653: real time 3.9728 LRDIIS: cpu time 19.9719: real time 20.0169 LRDIAG: cpu time 3.5623: real time 3.5663 MIXING: cpu time 0.0736: real time 0.0738 -------------------------------------------- LOOP: cpu time 42.0590: real time 42.1441 Broyden mixing: rms(total) = 0.53697E-06 rms(broyden)= 0.53686E-06 rms(prec ) = 0.58944E-06 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6228 2.9300 2.7223 2.4361 2.2706 1.8909 1.6006 1.2029 1.0152 1.0152 0.9574 0.8126 0.6191 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42347985 -V(xc)+E(xc) XCENC = 1.56856371 PAW double counting = 9.97076476 -9.95540147 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.51896832 --------------------------------------------------- free energy TOTEN = -22.35852118 eV energy without entropy = -22.35852118 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 2 : 0.030 44.318 -0.000 dielectric tensor component 2 : 0.004 7.003 -0.000 -------------------------------------------------------------------------------------------------------- FORLOC: cpu time 0.0158: real time 0.0159 FORNL : cpu time 5.8038: real time 5.8103 STRESS: cpu time 13.8654: real time 13.8761 FORCOR: cpu time 0.0360: real time 0.0360 OFIELD: cpu time 0.0113: real time 0.0113 FORLOC: cpu time 0.0192: real time 0.0192 FORNL : cpu time 5.8080: real time 5.8085 STRESS: cpu time 13.5457: real time 13.5731 FORCOR: cpu time 0.0421: real time 0.0421 OFIELD: cpu time 0.0087: real time 0.0087 FORNLD: cpu time 834.6506: real time 835.8011 PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst) ----------------------------------------------------------------------------- -0.00106 -0.00073 0.10367 ( 0.00000 0.00000 -0.00455) -0.00072 0.00158 48.55017 ( 0.00000 -0.00001 1.91292) 0.10368 48.55015 0.00032 ( -0.00455 1.91292 -0.00001) PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2) ----------------------------------------------------------------------------- -0.00001 -0.00001 0.00124 -0.00001 0.00002 0.58229 0.00124 0.58229 0.00000 POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic) ----------------------------------------------------------------------------------------- 1.55336 0.89144 2.52649 -0.00308 2.67011 0.00011 ( 0.21283 4.00000) 1.53469 4.45721 7.58139 -0.00305 2.67009 -0.00011 ( 0.21283 4.00000) 12.33220 0.00000 10.10826 0.00247 2.67773 -0.00005 ( 0.21277 4.00000) 0.02000 0.00000 5.05336 0.00243 2.67775 0.00002 ( 0.21277 4.00000) 0.00934 3.56576 2.52649 -0.00298 2.67005 0.00010 ( 0.21283 4.00000) 12.34286 1.78289 7.58139 -0.00309 2.67012 -0.00011 ( 0.21283 4.00000) 1.52403 2.67433 10.10826 0.00243 2.67778 0.00005 ( 0.21277 4.00000) 1.56402 2.67433 5.05336 0.00243 2.67776 -0.00003 ( 0.21277 4.00000) 1.55336 6.24009 2.52649 -0.00302 2.67015 0.00008 ( 0.21283 4.00000) 1.53469 9.80586 7.58139 -0.00309 2.67014 -0.00015 ( 0.21283 4.00000) 12.33220 5.34865 10.10826 0.00247 2.67774 -0.00002 ( 0.21277 4.00000) 0.02000 5.34865 5.05336 0.00245 2.67778 0.00001 ( 0.21277 4.00000) 0.00934 8.91441 2.52649 -0.00304 2.67008 0.00014 ( 0.21283 4.00000) 12.34286 7.13154 7.58139 -0.00304 2.67014 -0.00009 ( 0.21283 4.00000) 1.52403 8.02298 10.10826 0.00242 2.67771 -0.00004 ( 0.21277 4.00000) 1.56402 8.02298 5.05336 0.00244 2.67780 -0.00001 ( 0.21277 4.00000) 4.64141 0.89144 2.52649 -0.00308 2.67004 0.00007 ( 0.21283 4.00000) 4.62274 4.45721 7.58139 -0.00305 2.67010 -0.00012 ( 0.21283 4.00000) 3.06805 0.00000 10.10826 0.00246 2.67771 -0.00001 ( 0.21277 4.00000) 3.10805 0.00000 5.05336 0.00245 2.67771 0.00002 ( 0.21277 4.00000) 3.09739 3.56576 2.52649 -0.00304 2.67003 0.00008 ( 0.21283 4.00000) 3.07871 1.78289 7.58139 -0.00304 2.67009 -0.00010 ( 0.21283 4.00000) 4.61208 2.67433 10.10826 0.00244 2.67779 0.00002 ( 0.21277 4.00000) 4.65207 2.67433 5.05336 0.00246 2.67779 0.00003 ( 0.21277 4.00000) 4.64141 6.24009 2.52649 -0.00300 2.67009 0.00014 ( 0.21283 4.00000) 4.62274 9.80586 7.58139 -0.00304 2.67016 -0.00008 ( 0.21283 4.00000) 3.06805 5.34865 10.10826 0.00246 2.67779 -0.00003 ( 0.21277 4.00000) 3.10805 5.34865 5.05336 0.00252 2.67776 0.00001 ( 0.21277 4.00000) 3.09739 8.91441 2.52649 -0.00305 2.67006 0.00015 ( 0.21283 4.00000) 3.07871 7.13154 7.58139 -0.00303 2.67014 -0.00004 ( 0.21283 4.00000) 4.61208 8.02298 10.10826 0.00246 2.67776 -0.00005 ( 0.21277 4.00000) 4.65207 8.02298 5.05336 0.00244 2.67778 -0.00002 ( 0.21277 4.00000) 7.72946 0.89144 2.52649 -0.00306 2.67012 0.00010 ( 0.21283 4.00000) 7.71079 4.45721 7.58139 -0.00306 2.67006 -0.00011 ( 0.21283 4.00000) 6.15610 0.00000 10.10826 0.00246 2.67770 -0.00001 ( 0.21277 4.00000) 6.19610 0.00000 5.05336 0.00245 2.67775 0.00004 ( 0.21277 4.00000) 6.18544 3.56576 2.52649 -0.00303 2.67009 0.00012 ( 0.21283 4.00000) 6.16676 1.78289 7.58139 -0.00308 2.67012 -0.00012 ( 0.21283 4.00000) 7.70013 2.67433 10.10826 0.00248 2.67775 -0.00001 ( 0.21277 4.00000) 7.74012 2.67433 5.05336 0.00244 2.67774 0.00001 ( 0.21277 4.00000) 7.72946 6.24009 2.52649 -0.00298 2.67009 0.00010 ( 0.21283 4.00000) 7.71079 9.80586 7.58139 -0.00304 2.67011 -0.00014 ( 0.21283 4.00000) 6.15610 5.34865 10.10826 0.00250 2.67780 -0.00005 ( 0.21277 4.00000) 6.19610 5.34865 5.05336 0.00243 2.67778 -0.00000 ( 0.21277 4.00000) 6.18544 8.91441 2.52649 -0.00310 2.67009 0.00011 ( 0.21283 4.00000) 6.16676 7.13154 7.58139 -0.00301 2.67013 -0.00009 ( 0.21283 4.00000) 7.70013 8.02298 10.10826 0.00245 2.67770 -0.00002 ( 0.21277 4.00000) 7.74012 8.02298 5.05336 0.00243 2.67777 0.00004 ( 0.21277 4.00000) 10.81751 0.89144 2.52649 -0.00305 2.67005 0.00013 ( 0.21283 4.00000) 10.79884 4.45721 7.58139 -0.00306 2.67010 -0.00007 ( 0.21283 4.00000) 9.24415 0.00000 10.10826 0.00245 2.67773 -0.00003 ( 0.21277 4.00000) 9.28415 0.00000 5.05336 0.00243 2.67777 0.00001 ( 0.21277 4.00000) 9.27349 3.56576 2.52649 -0.00303 2.67007 0.00009 ( 0.21283 4.00000) 9.25481 1.78289 7.58139 -0.00313 2.67015 -0.00013 ( 0.21283 4.00000) 10.78818 2.67433 10.10826 0.00249 2.67780 -0.00002 ( 0.21277 4.00000) 10.82817 2.67433 5.05336 0.00245 2.67775 -0.00000 ( 0.21277 4.00000) 10.81751 6.24009 2.52649 -0.00308 2.67011 0.00014 ( 0.21283 4.00000) 10.79884 9.80586 7.58139 -0.00305 2.67016 -0.00007 ( 0.21283 4.00000) 9.24415 5.34865 10.10826 0.00246 2.67780 -0.00001 ( 0.21277 4.00000) 9.28415 5.34865 5.05336 0.00245 2.67777 0.00002 ( 0.21277 4.00000) 9.27349 8.91441 2.52649 -0.00307 2.67006 0.00012 ( 0.21283 4.00000) 9.25481 7.13154 7.58139 -0.00305 2.67014 -0.00005 ( 0.21283 4.00000) 10.78818 8.02298 10.10826 0.00247 2.67777 -0.00005 ( 0.21277 4.00000) 10.82817 8.02298 5.05336 0.00248 2.67781 -0.00002 ( 0.21277 4.00000) 1.56385 0.89144 4.42750 -0.00047 -2.69413 -0.00004 ( -0.08973 4.00000) 1.52420 4.45721 9.48240 -0.00058 -2.69404 0.00014 ( -0.08973 4.00000) 0.00603 0.00000 1.89353 0.00116 -2.64931 -0.00004 ( -0.08957 4.00000) 12.34617 0.00000 6.94843 0.00107 -2.64937 0.00010 ( -0.08957 4.00000) 0.01983 3.56576 4.42750 -0.00050 -2.69417 -0.00010 ( -0.08973 4.00000) 12.33237 1.78289 9.48240 -0.00060 -2.69405 0.00005 ( -0.08973 4.00000) 1.55005 2.67433 1.89353 0.00111 -2.64941 -0.00020 ( -0.08957 4.00000) 1.53800 2.67433 6.94843 0.00105 -2.64929 0.00017 ( -0.08957 4.00000) 1.56385 6.24009 4.42750 -0.00059 -2.69415 -0.00003 ( -0.08973 4.00000) 1.52420 9.80586 9.48240 -0.00059 -2.69399 0.00009 ( -0.08973 4.00000) 0.00603 5.34865 1.89353 0.00118 -2.64933 -0.00017 ( -0.08957 4.00000) 12.34617 5.34865 6.94843 0.00105 -2.64937 0.00009 ( -0.08957 4.00000) 0.01983 8.91441 4.42750 -0.00063 -2.69413 0.00002 ( -0.08973 4.00000) 12.33237 7.13154 9.48240 -0.00053 -2.69398 0.00002 ( -0.08973 4.00000) 1.55005 8.02298 1.89353 0.00116 -2.64935 -0.00002 ( -0.08957 4.00000) 1.53800 8.02298 6.94843 0.00108 -2.64930 0.00010 ( -0.08957 4.00000) 4.65190 0.89144 4.42750 -0.00048 -2.69419 -0.00006 ( -0.08973 4.00000) 4.61225 4.45721 9.48240 -0.00058 -2.69403 0.00003 ( -0.08973 4.00000) 3.09408 0.00000 1.89353 0.00120 -2.64934 -0.00004 ( -0.08957 4.00000) 3.08202 0.00000 6.94843 0.00109 -2.64930 0.00009 ( -0.08957 4.00000) 3.10788 3.56576 4.42750 -0.00047 -2.69410 -0.00004 ( -0.08973 4.00000) 3.06822 1.78289 9.48240 -0.00057 -2.69412 0.00011 ( -0.08973 4.00000) 4.63810 2.67433 1.89353 0.00113 -2.64930 -0.00013 ( -0.08957 4.00000) 4.62605 2.67433 6.94843 0.00116 -2.64937 0.00015 ( -0.08957 4.00000) 4.65190 6.24009 4.42750 -0.00055 -2.69421 -0.00001 ( -0.08973 4.00000) 4.61225 9.80586 9.48240 -0.00057 -2.69411 0.00010 ( -0.08973 4.00000) 3.09408 5.34865 1.89353 0.00110 -2.64940 -0.00008 ( -0.08957 4.00000) 3.08202 5.34865 6.94843 0.00107 -2.64940 0.00011 ( -0.08957 4.00000) 3.10788 8.91441 4.42750 -0.00054 -2.69416 -0.00002 ( -0.08973 4.00000) 3.06822 7.13154 9.48240 -0.00055 -2.69406 0.00018 ( -0.08973 4.00000) 4.63810 8.02298 1.89353 0.00120 -2.64935 -0.00003 ( -0.08957 4.00000) 4.62605 8.02298 6.94843 0.00109 -2.64928 0.00014 ( -0.08957 4.00000) 7.73995 0.89144 4.42750 -0.00049 -2.69413 -0.00005 ( -0.08973 4.00000) 7.70030 4.45721 9.48240 -0.00058 -2.69400 0.00001 ( -0.08973 4.00000) 6.18213 0.00000 1.89353 0.00118 -2.64933 -0.00009 ( -0.08957 4.00000) 6.17007 0.00000 6.94843 0.00103 -2.64934 0.00012 ( -0.08957 4.00000) 6.19593 3.56576 4.42750 -0.00056 -2.69415 -0.00002 ( -0.08973 4.00000) 6.15627 1.78289 9.48240 -0.00051 -2.69410 0.00006 ( -0.08973 4.00000) 7.72615 2.67433 1.89353 0.00111 -2.64938 -0.00007 ( -0.08957 4.00000) 7.71410 2.67433 6.94843 0.00118 -2.64930 0.00017 ( -0.08957 4.00000) 7.73995 6.24009 4.42750 -0.00053 -2.69415 -0.00005 ( -0.08973 4.00000) 7.70030 9.80586 9.48240 -0.00054 -2.69409 0.00001 ( -0.08973 4.00000) 6.18213 5.34865 1.89353 0.00105 -2.64941 -0.00008 ( -0.08957 4.00000) 6.17007 5.34865 6.94843 0.00106 -2.64937 0.00005 ( -0.08957 4.00000) 6.19593 8.91441 4.42750 -0.00057 -2.69412 0.00000 ( -0.08973 4.00000) 6.15627 7.13154 9.48240 -0.00058 -2.69410 0.00007 ( -0.08973 4.00000) 7.72615 8.02298 1.89353 0.00120 -2.64935 -0.00014 ( -0.08957 4.00000) 7.71410 8.02298 6.94843 0.00110 -2.64931 0.00008 ( -0.08957 4.00000) 10.82800 0.89144 4.42750 -0.00048 -2.69406 -0.00002 ( -0.08973 4.00000) 10.78835 4.45721 9.48240 -0.00049 -2.69403 0.00004 ( -0.08973 4.00000) 9.27018 0.00000 1.89353 0.00111 -2.64933 0.00002 ( -0.08957 4.00000) 9.25812 0.00000 6.94843 0.00101 -2.64927 0.00003 ( -0.08957 4.00000) 9.28398 3.56576 4.42750 -0.00049 -2.69409 -0.00003 ( -0.08973 4.00000) 9.24432 1.78289 9.48240 -0.00070 -2.69407 0.00012 ( -0.08973 4.00000) 10.81420 2.67433 1.89353 0.00103 -2.64934 -0.00015 ( -0.08957 4.00000) 10.80215 2.67433 6.94843 0.00124 -2.64941 0.00017 ( -0.08957 4.00000) 10.82800 6.24009 4.42750 -0.00049 -2.69414 -0.00001 ( -0.08973 4.00000) 10.78835 9.80586 9.48240 -0.00053 -2.69406 0.00014 ( -0.08973 4.00000) 9.27018 5.34865 1.89353 0.00115 -2.64941 -0.00007 ( -0.08957 4.00000) 9.25812 5.34865 6.94843 0.00113 -2.64942 0.00008 ( -0.08957 4.00000) 9.28398 8.91441 4.42750 -0.00048 -2.69417 -0.00006 ( -0.08973 4.00000) 9.24432 7.13154 9.48240 -0.00059 -2.69410 0.00013 ( -0.08973 4.00000) 10.81420 8.02298 1.89353 0.00113 -2.64932 -0.00002 ( -0.08957 4.00000) 10.80215 8.02298 6.94843 0.00108 -2.64928 0.00019 ( -0.08957 4.00000) ----------------------------------------------------------------------------------------- total drift (improves with k-points): -0.00078 0.14133 0.00131 -------------------------------------------------------------------------------------------------------- Linear response to external field, progress : Direction: 3 ----------------------------------------- Iteration 3( 1) --------------------------------------- POT+DIJ: cpu time 3.8612: real time 3.8652 HAMIL1: cpu time 5.6416: real time 5.6500 LRDIAG: cpu time 3.4140: real time 3.4161 LRDIIS: cpu time 15.8012: real time 15.8207 LRDIAG: cpu time 4.4812: real time 4.4836 -------------------------------------------- LOOP: cpu time 33.1993: real time 33.2358 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -23.42203723 --------------------------------------------------- free energy TOTEN = -23.42203723 eV energy without entropy = -23.42203723 ----------------------------------------- Iteration 3( 2) --------------------------------------- POT+DIJ: cpu time 3.9477: real time 3.9516 HAMIL1: cpu time 6.3656: real time 6.3744 LRDIAG: cpu time 3.4388: real time 3.4420 LRDIIS: cpu time 14.0339: real time 14.0503 LRDIAG: cpu time 4.3858: real time 4.3888 MIXING: cpu time 0.0486: real time 0.0487 -------------------------------------------- LOOP: cpu time 34.8990: real time 34.9367 Broyden mixing: rms(total) = 0.70080E+00 rms(broyden)= 0.70040E+00 rms(prec ) = 0.82265E+00 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -24.13851465 --------------------------------------------------- free energy TOTEN = -24.13851465 eV energy without entropy = -24.13851465 ----------------------------------------- Iteration 3( 3) --------------------------------------- POT+DIJ: cpu time 3.8912: real time 3.8950 HAMIL1: cpu time 6.2586: real time 6.2662 LRDIAG: cpu time 3.4557: real time 3.4583 LRDIIS: cpu time 14.1696: real time 14.1887 LRDIAG: cpu time 3.1717: real time 3.1737 MIXING: cpu time 0.0618: real time 0.0620 -------------------------------------------- LOOP: cpu time 33.7179: real time 33.7553 Broyden mixing: rms(total) = 0.41484E+00 rms(broyden)= 0.41482E+00 rms(prec ) = 0.48109E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3721 2.3721 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.43523208 -V(xc)+E(xc) XCENC = 0.25514172 PAW double counting = 1.95280536 -1.95042958 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -23.33794032 --------------------------------------------------- free energy TOTEN = -23.51565491 eV energy without entropy = -23.51565491 ----------------------------------------- Iteration 3( 4) --------------------------------------- POT+DIJ: cpu time 3.9045: real time 3.9091 HAMIL1: cpu time 6.0908: real time 6.0983 LRDIAG: cpu time 3.4230: real time 3.4255 LRDIIS: cpu time 14.4049: real time 14.4227 LRDIAG: cpu time 3.1078: real time 3.1088 MIXING: cpu time 0.0467: real time 0.0469 -------------------------------------------- LOOP: cpu time 33.6410: real time 33.6765 Broyden mixing: rms(total) = 0.62737E-01 rms(broyden)= 0.62733E-01 rms(prec ) = 0.71384E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1971 1.9976 2.3967 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.33676740 -V(xc)+E(xc) XCENC = 1.44182490 PAW double counting = 10.67115288 -10.65651402 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.55338921 --------------------------------------------------- free energy TOTEN = -23.43369285 eV energy without entropy = -23.43369285 ----------------------------------------- Iteration 3( 5) --------------------------------------- POT+DIJ: cpu time 3.9402: real time 3.9440 HAMIL1: cpu time 6.3101: real time 6.3202 LRDIAG: cpu time 2.7380: real time 2.7397 LRDIIS: cpu time 14.4645: real time 14.4864 LRDIAG: cpu time 3.1665: real time 3.1682 MIXING: cpu time 0.0593: real time 0.0593 -------------------------------------------- LOOP: cpu time 33.3490: real time 33.3899 Broyden mixing: rms(total) = 0.91910E-02 rms(broyden)= 0.91890E-02 rms(prec ) = 0.10184E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0007 1.4467 2.4396 2.1159 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41233435 -V(xc)+E(xc) XCENC = 1.56768029 PAW double counting = 10.74270331 -10.72593696 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.63865263 --------------------------------------------------- free energy TOTEN = -23.46654034 eV energy without entropy = -23.46654034 ----------------------------------------- Iteration 3( 6) --------------------------------------- POT+DIJ: cpu time 3.9078: real time 3.9131 HAMIL1: cpu time 6.3542: real time 6.3619 LRDIAG: cpu time 3.1732: real time 3.1748 LRDIIS: cpu time 14.5862: real time 14.6064 LRDIAG: cpu time 3.1189: real time 3.1205 MIXING: cpu time 0.0576: real time 0.0576 -------------------------------------------- LOOP: cpu time 33.8308: real time 33.8687 Broyden mixing: rms(total) = 0.37688E-02 rms(broyden)= 0.37680E-02 rms(prec ) = 0.40963E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8937 0.9857 2.4492 2.4492 1.6907 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42228079 -V(xc)+E(xc) XCENC = 1.58161552 PAW double counting = 10.53546249 -10.51871087 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.64805580 --------------------------------------------------- free energy TOTEN = -23.47196944 eV energy without entropy = -23.47196944 ----------------------------------------- Iteration 3( 7) --------------------------------------- POT+DIJ: cpu time 3.9466: real time 3.9521 HAMIL1: cpu time 6.4290: real time 6.4383 LRDIAG: cpu time 3.1644: real time 3.1671 LRDIIS: cpu time 14.3499: real time 14.3702 LRDIAG: cpu time 3.1531: real time 3.1545 MIXING: cpu time 0.0618: real time 0.0619 -------------------------------------------- LOOP: cpu time 33.7983: real time 33.8398 Broyden mixing: rms(total) = 0.13169E-02 rms(broyden)= 0.13167E-02 rms(prec ) = 0.15151E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8900 2.7847 2.4168 1.9791 0.9681 1.3014 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42542387 -V(xc)+E(xc) XCENC = 1.58625570 PAW double counting = 10.41353755 -10.39684626 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65174404 --------------------------------------------------- free energy TOTEN = -23.47422091 eV energy without entropy = -23.47422091 ----------------------------------------- Iteration 3( 8) --------------------------------------- POT+DIJ: cpu time 3.9804: real time 3.9877 HAMIL1: cpu time 6.3718: real time 6.3790 LRDIAG: cpu time 3.4281: real time 3.4300 LRDIIS: cpu time 14.9418: real time 14.9631 LRDIAG: cpu time 3.1338: real time 3.1355 MIXING: cpu time 0.0437: real time 0.0436 -------------------------------------------- LOOP: cpu time 34.5500: real time 34.5910 Broyden mixing: rms(total) = 0.18829E-03 rms(broyden)= 0.18812E-03 rms(prec ) = 0.21533E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7856 2.8694 2.4547 1.9286 1.3821 1.0394 1.0394 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42981988 -V(xc)+E(xc) XCENC = 1.58963743 PAW double counting = 10.36601269 -10.34934822 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65182511 --------------------------------------------------- free energy TOTEN = -23.47534310 eV energy without entropy = -23.47534310 ----------------------------------------- Iteration 3( 9) --------------------------------------- POT+DIJ: cpu time 3.9392: real time 3.9455 HAMIL1: cpu time 6.3959: real time 6.4044 LRDIAG: cpu time 3.1907: real time 3.1925 LRDIIS: cpu time 15.0143: real time 15.0376 LRDIAG: cpu time 3.1371: real time 3.1394 MIXING: cpu time 0.0502: real time 0.0503 -------------------------------------------- LOOP: cpu time 34.4161: real time 34.4607 Broyden mixing: rms(total) = 0.95525E-04 rms(broyden)= 0.95508E-04 rms(prec ) = 0.10334E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7987 2.8525 2.4027 2.2026 1.8459 1.2569 1.0876 0.9423 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42947911 -V(xc)+E(xc) XCENC = 1.58961885 PAW double counting = 10.36198909 -10.34532302 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65222847 --------------------------------------------------- free energy TOTEN = -23.47542265 eV energy without entropy = -23.47542265 ----------------------------------------- Iteration 3( 10) --------------------------------------- POT+DIJ: cpu time 3.9540: real time 3.9599 HAMIL1: cpu time 6.3888: real time 6.3956 LRDIAG: cpu time 3.1884: real time 3.1897 LRDIIS: cpu time 16.1501: real time 16.1733 LRDIAG: cpu time 3.1084: real time 3.1097 MIXING: cpu time 0.0476: real time 0.0477 -------------------------------------------- LOOP: cpu time 35.5026: real time 35.5428 Broyden mixing: rms(total) = 0.26823E-04 rms(broyden)= 0.26816E-04 rms(prec ) = 0.31135E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8052 2.9593 2.5594 2.3677 2.0149 1.2791 1.2791 0.9911 0.9911 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42962437 -V(xc)+E(xc) XCENC = 1.58967878 PAW double counting = 10.36496517 -10.34829546 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65215419 --------------------------------------------------- free energy TOTEN = -23.47543008 eV energy without entropy = -23.47543008 ----------------------------------------- Iteration 3( 11) --------------------------------------- POT+DIJ: cpu time 3.9368: real time 3.9427 HAMIL1: cpu time 6.3645: real time 6.3731 LRDIAG: cpu time 2.6244: real time 2.6257 LRDIIS: cpu time 17.1873: real time 17.2125 LRDIAG: cpu time 3.1521: real time 3.1533 MIXING: cpu time 0.0445: real time 0.0446 -------------------------------------------- LOOP: cpu time 35.9950: real time 36.0385 Broyden mixing: rms(total) = 0.14053E-04 rms(broyden)= 0.14052E-04 rms(prec ) = 0.16969E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7173 2.9384 2.6562 2.4263 1.9721 1.4058 1.2296 1.0726 0.9743 0.7803 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42955376 -V(xc)+E(xc) XCENC = 1.58966645 PAW double counting = 10.36542864 -10.34875782 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65222189 --------------------------------------------------- free energy TOTEN = -23.47543838 eV energy without entropy = -23.47543838 ----------------------------------------- Iteration 3( 12) --------------------------------------- POT+DIJ: cpu time 3.9127: real time 3.9166 HAMIL1: cpu time 6.2440: real time 6.2514 LRDIAG: cpu time 3.4263: real time 3.4282 LRDIIS: cpu time 18.0817: real time 18.1143 LRDIAG: cpu time 3.2669: real time 3.2709 MIXING: cpu time 0.0381: real time 0.0381 -------------------------------------------- LOOP: cpu time 37.8623: real time 37.9165 Broyden mixing: rms(total) = 0.42809E-05 rms(broyden)= 0.42802E-05 rms(prec ) = 0.49071E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7409 2.9849 2.6822 2.4525 2.1425 1.8839 1.3108 0.9782 0.9782 0.9979 0.9979 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42957525 -V(xc)+E(xc) XCENC = 1.58966943 PAW double counting = 10.36565153 -10.34898083 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65220181 --------------------------------------------------- free energy TOTEN = -23.47543693 eV energy without entropy = -23.47543693 ----------------------------------------- Iteration 3( 13) --------------------------------------- POT+DIJ: cpu time 4.7746: real time 4.7832 HAMIL1: cpu time 5.9071: real time 5.9183 LRDIAG: cpu time 4.2388: real time 4.2446 LRDIIS: cpu time 18.6115: real time 18.6402 LRDIAG: cpu time 3.2197: real time 3.2221 MIXING: cpu time 0.0563: real time 0.0565 -------------------------------------------- LOOP: cpu time 39.5837: real time 39.6425 Broyden mixing: rms(total) = 0.22667E-05 rms(broyden)= 0.22665E-05 rms(prec ) = 0.28024E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7036 3.0327 2.7547 2.4302 2.2849 1.9393 1.2830 1.2830 1.0158 1.0158 0.9382 0.7623 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42958169 -V(xc)+E(xc) XCENC = 1.58967203 PAW double counting = 10.36580506 -10.34913443 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65219817 --------------------------------------------------- free energy TOTEN = -23.47543719 eV energy without entropy = -23.47543719 ----------------------------------------- Iteration 3( 14) --------------------------------------- POT+DIJ: cpu time 4.0060: real time 4.0142 HAMIL1: cpu time 6.1834: real time 6.1940 LRDIAG: cpu time 3.2164: real time 3.2193 LRDIIS: cpu time 19.9204: real time 19.9571 LRDIAG: cpu time 3.6151: real time 3.6268 MIXING: cpu time 0.0788: real time 0.0789 -------------------------------------------- LOOP: cpu time 40.2020: real time 40.2766 Broyden mixing: rms(total) = 0.53222E-06 rms(broyden)= 0.53136E-06 rms(prec ) = 0.59484E-06 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6457 3.0196 2.7673 2.3943 2.3488 1.9448 1.2953 1.2953 1.0657 1.0657 0.9493 0.8010 0.8010 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42958257 -V(xc)+E(xc) XCENC = 1.58967161 PAW double counting = 10.36580093 -10.34913035 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65219676 --------------------------------------------------- free energy TOTEN = -23.47543714 eV energy without entropy = -23.47543714 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 3 : 0.000 -0.000 46.550 dielectric tensor component 3 : 0.000 -0.000 7.306 -------------------------------------------------------------------------------------------------------- FORLOC: cpu time 0.0171: real time 0.0171 FORNL : cpu time 5.8036: real time 5.8049 STRESS: cpu time 14.2001: real time 14.2277 FORCOR: cpu time 0.0428: real time 0.0436 OFIELD: cpu time 0.0108: real time 0.0108 FORLOC: cpu time 0.0242: real time 0.0243 FORNL : cpu time 5.8514: real time 5.8530 STRESS: cpu time 14.1080: real time 14.1317 FORCOR: cpu time 0.0369: real time 0.0369 OFIELD: cpu time 0.0150: real time 0.0151 FORNLD: cpu time 1294.1084: real time 1298.3709 PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst) ----------------------------------------------------------------------------- 43.44219 -0.12433 0.00013 ( 1.94679 -0.00462 0.00000) -0.12432 43.46432 -0.00163 ( -0.00462 1.94708 -0.00000) 0.00008 -0.00164-81.59462 ( 0.00000 -0.00000 -3.82763) PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2) ----------------------------------------------------------------------------- 0.52103 -0.00149 0.00000 -0.00149 0.52129 -0.00002 0.00000 -0.00002 -0.97861 POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic) ----------------------------------------------------------------------------------------- 1.55336 0.89144 2.52649 0.00605 0.00002 2.62986 ( 0.21283 4.00000) 1.53469 4.45721 7.58139 -0.00598 -0.00002 2.62985 ( 0.21283 4.00000) 12.33220 0.00000 10.10826 0.00850 0.00003 2.90850 ( 0.21277 4.00000) 0.02000 0.00000 5.05336 -0.00854 -0.00008 2.90851 ( 0.21277 4.00000) 0.00934 3.56576 2.52649 0.00605 0.00002 2.62987 ( 0.21283 4.00000) 12.34286 1.78289 7.58139 -0.00607 -0.00003 2.62979 ( 0.21283 4.00000) 1.52403 2.67433 10.10826 0.00859 0.00004 2.90844 ( 0.21277 4.00000) 1.56402 2.67433 5.05336 -0.00850 0.00003 2.90846 ( 0.21277 4.00000) 1.55336 6.24009 2.52649 0.00611 -0.00001 2.62978 ( 0.21283 4.00000) 1.53469 9.80586 7.58139 -0.00603 0.00002 2.62980 ( 0.21283 4.00000) 12.33220 5.34865 10.10826 0.00852 0.00002 2.90857 ( 0.21277 4.00000) 0.02000 5.34865 5.05336 -0.00857 -0.00005 2.90849 ( 0.21277 4.00000) 0.00934 8.91441 2.52649 0.00606 0.00001 2.62989 ( 0.21283 4.00000) 12.34286 7.13154 7.58139 -0.00608 -0.00003 2.62981 ( 0.21283 4.00000) 1.52403 8.02298 10.10826 0.00851 0.00004 2.90853 ( 0.21277 4.00000) 1.56402 8.02298 5.05336 -0.00855 0.00003 2.90846 ( 0.21277 4.00000) 4.64141 0.89144 2.52649 0.00603 0.00006 2.62986 ( 0.21283 4.00000) 4.62274 4.45721 7.58139 -0.00604 -0.00001 2.62980 ( 0.21283 4.00000) 3.06805 0.00000 10.10826 0.00850 0.00005 2.90836 ( 0.21277 4.00000) 3.10805 0.00000 5.05336 -0.00852 -0.00011 2.90852 ( 0.21277 4.00000) 3.09739 3.56576 2.52649 0.00604 0.00005 2.62988 ( 0.21283 4.00000) 3.07871 1.78289 7.58139 -0.00607 -0.00002 2.62982 ( 0.21283 4.00000) 4.61208 2.67433 10.10826 0.00850 0.00004 2.90846 ( 0.21277 4.00000) 4.65207 2.67433 5.05336 -0.00851 -0.00001 2.90850 ( 0.21277 4.00000) 4.64141 6.24009 2.52649 0.00612 0.00006 2.62983 ( 0.21283 4.00000) 4.62274 9.80586 7.58139 -0.00606 -0.00001 2.62976 ( 0.21283 4.00000) 3.06805 5.34865 10.10826 0.00851 -0.00001 2.90845 ( 0.21277 4.00000) 3.10805 5.34865 5.05336 -0.00856 -0.00013 2.90858 ( 0.21277 4.00000) 3.09739 8.91441 2.52649 0.00608 0.00001 2.62985 ( 0.21283 4.00000) 3.07871 7.13154 7.58139 -0.00606 -0.00000 2.62981 ( 0.21283 4.00000) 4.61208 8.02298 10.10826 0.00848 0.00009 2.90846 ( 0.21277 4.00000) 4.65207 8.02298 5.05336 -0.00849 -0.00012 2.90850 ( 0.21277 4.00000) 7.72946 0.89144 2.52649 0.00605 0.00005 2.62988 ( 0.21283 4.00000) 7.71079 4.45721 7.58139 -0.00608 -0.00003 2.62983 ( 0.21283 4.00000) 6.15610 0.00000 10.10826 0.00860 0.00007 2.90846 ( 0.21277 4.00000) 6.19610 0.00000 5.05336 -0.00849 -0.00002 2.90845 ( 0.21277 4.00000) 6.18544 3.56576 2.52649 0.00608 0.00002 2.62991 ( 0.21283 4.00000) 6.16676 1.78289 7.58139 -0.00599 -0.00005 2.62977 ( 0.21283 4.00000) 7.70013 2.67433 10.10826 0.00852 0.00005 2.90851 ( 0.21277 4.00000) 7.74012 2.67433 5.05336 -0.00860 -0.00002 2.90849 ( 0.21277 4.00000) 7.72946 6.24009 2.52649 0.00609 0.00001 2.62984 ( 0.21283 4.00000) 7.71079 9.80586 7.58139 -0.00607 -0.00000 2.62978 ( 0.21283 4.00000) 6.15610 5.34865 10.10826 0.00852 -0.00006 2.90848 ( 0.21277 4.00000) 6.19610 5.34865 5.05336 -0.00859 -0.00006 2.90848 ( 0.21277 4.00000) 6.18544 8.91441 2.52649 0.00610 0.00003 2.62991 ( 0.21283 4.00000) 6.16676 7.13154 7.58139 -0.00601 -0.00007 2.62978 ( 0.21283 4.00000) 7.70013 8.02298 10.10826 0.00854 0.00005 2.90852 ( 0.21277 4.00000) 7.74012 8.02298 5.05336 -0.00851 -0.00001 2.90845 ( 0.21277 4.00000) 10.81751 0.89144 2.52649 0.00608 0.00002 2.62989 ( 0.21283 4.00000) 10.79884 4.45721 7.58139 -0.00607 0.00000 2.62982 ( 0.21283 4.00000) 9.24415 0.00000 10.10826 0.00856 0.00002 2.90843 ( 0.21277 4.00000) 9.28415 0.00000 5.05336 -0.00852 -0.00008 2.90848 ( 0.21277 4.00000) 9.27349 3.56576 2.52649 0.00603 0.00003 2.62988 ( 0.21283 4.00000) 9.25481 1.78289 7.58139 -0.00607 -0.00003 2.62977 ( 0.21283 4.00000) 10.78818 2.67433 10.10826 0.00850 0.00006 2.90845 ( 0.21277 4.00000) 10.82817 2.67433 5.05336 -0.00855 -0.00007 2.90853 ( 0.21277 4.00000) 10.81751 6.24009 2.52649 0.00612 0.00004 2.62981 ( 0.21283 4.00000) 10.79884 9.80586 7.58139 -0.00600 0.00000 2.62982 ( 0.21283 4.00000) 9.24415 5.34865 10.10826 0.00852 0.00002 2.90840 ( 0.21277 4.00000) 9.28415 5.34865 5.05336 -0.00859 -0.00009 2.90846 ( 0.21277 4.00000) 9.27349 8.91441 2.52649 0.00604 0.00004 2.62982 ( 0.21283 4.00000) 9.25481 7.13154 7.58139 -0.00606 -0.00001 2.62983 ( 0.21283 4.00000) 10.78818 8.02298 10.10826 0.00854 0.00012 2.90853 ( 0.21277 4.00000) 10.82817 8.02298 5.05336 -0.00851 -0.00003 2.90851 ( 0.21277 4.00000) 1.56385 0.89144 4.42750 -0.00809 -0.00004 -2.73182 ( -0.08973 4.00000) 1.52420 4.45721 9.48240 0.00811 0.00007 -2.73179 ( -0.08973 4.00000) 0.00603 0.00000 1.89353 -0.01421 0.00001 -2.80306 ( -0.08957 4.00000) 12.34617 0.00000 6.94843 0.01405 0.00011 -2.80312 ( -0.08957 4.00000) 0.01983 3.56576 4.42750 -0.00805 -0.00005 -2.73193 ( -0.08973 4.00000) 12.33237 1.78289 9.48240 0.00803 -0.00002 -2.73190 ( -0.08973 4.00000) 1.55005 2.67433 1.89353 -0.01409 -0.00001 -2.80311 ( -0.08957 4.00000) 1.53800 2.67433 6.94843 0.01417 0.00013 -2.80307 ( -0.08957 4.00000) 1.56385 6.24009 4.42750 -0.00799 -0.00009 -2.73189 ( -0.08973 4.00000) 1.52420 9.80586 9.48240 0.00805 0.00007 -2.73183 ( -0.08973 4.00000) 0.00603 5.34865 1.89353 -0.01422 0.00010 -2.80306 ( -0.08957 4.00000) 12.34617 5.34865 6.94843 0.01419 -0.00000 -2.80304 ( -0.08957 4.00000) 0.01983 8.91441 4.42750 -0.00797 0.00002 -2.73184 ( -0.08973 4.00000) 12.33237 7.13154 9.48240 0.00800 0.00002 -2.73184 ( -0.08973 4.00000) 1.55005 8.02298 1.89353 -0.01421 -0.00006 -2.80310 ( -0.08957 4.00000) 1.53800 8.02298 6.94843 0.01420 0.00012 -2.80313 ( -0.08957 4.00000) 4.65190 0.89144 4.42750 -0.00811 0.00000 -2.73183 ( -0.08973 4.00000) 4.61225 4.45721 9.48240 0.00799 0.00001 -2.73189 ( -0.08973 4.00000) 3.09408 0.00000 1.89353 -0.01413 -0.00001 -2.80321 ( -0.08957 4.00000) 3.08202 0.00000 6.94843 0.01397 0.00001 -2.80315 ( -0.08957 4.00000) 3.10788 3.56576 4.42750 -0.00803 0.00007 -2.73184 ( -0.08973 4.00000) 3.06822 1.78289 9.48240 0.00805 0.00004 -2.73189 ( -0.08973 4.00000) 4.63810 2.67433 1.89353 -0.01408 -0.00003 -2.80319 ( -0.08957 4.00000) 4.62605 2.67433 6.94843 0.01414 0.00012 -2.80325 ( -0.08957 4.00000) 4.65190 6.24009 4.42750 -0.00787 0.00007 -2.73175 ( -0.08973 4.00000) 4.61225 9.80586 9.48240 0.00795 -0.00003 -2.73190 ( -0.08973 4.00000) 3.09408 5.34865 1.89353 -0.01418 0.00007 -2.80307 ( -0.08957 4.00000) 3.08202 5.34865 6.94843 0.01407 0.00004 -2.80314 ( -0.08957 4.00000) 3.10788 8.91441 4.42750 -0.00802 0.00010 -2.73192 ( -0.08973 4.00000) 3.06822 7.13154 9.48240 0.00802 0.00008 -2.73184 ( -0.08973 4.00000) 4.63810 8.02298 1.89353 -0.01412 0.00003 -2.80317 ( -0.08957 4.00000) 4.62605 8.02298 6.94843 0.01412 0.00006 -2.80322 ( -0.08957 4.00000) 7.73995 0.89144 4.42750 -0.00810 0.00001 -2.73193 ( -0.08973 4.00000) 7.70030 4.45721 9.48240 0.00800 -0.00001 -2.73186 ( -0.08973 4.00000) 6.18213 0.00000 1.89353 -0.01406 0.00000 -2.80315 ( -0.08957 4.00000) 6.17007 0.00000 6.94843 0.01419 0.00016 -2.80315 ( -0.08957 4.00000) 6.19593 3.56576 4.42750 -0.00803 -0.00006 -2.73197 ( -0.08973 4.00000) 6.15627 1.78289 9.48240 0.00805 -0.00008 -2.73190 ( -0.08973 4.00000) 7.72615 2.67433 1.89353 -0.01418 -0.00001 -2.80310 ( -0.08957 4.00000) 7.71410 2.67433 6.94843 0.01409 0.00009 -2.80309 ( -0.08957 4.00000) 7.73995 6.24009 4.42750 -0.00797 -0.00003 -2.73183 ( -0.08973 4.00000) 7.70030 9.80586 9.48240 0.00789 -0.00002 -2.73184 ( -0.08973 4.00000) 6.18213 5.34865 1.89353 -0.01417 0.00001 -2.80311 ( -0.08957 4.00000) 6.17007 5.34865 6.94843 0.01412 0.00010 -2.80293 ( -0.08957 4.00000) 6.19593 8.91441 4.42750 -0.00793 0.00008 -2.73177 ( -0.08973 4.00000) 6.15627 7.13154 9.48240 0.00798 0.00003 -2.73196 ( -0.08973 4.00000) 7.72615 8.02298 1.89353 -0.01419 0.00002 -2.80310 ( -0.08957 4.00000) 7.71410 8.02298 6.94843 0.01425 0.00010 -2.80311 ( -0.08957 4.00000) 10.82800 0.89144 4.42750 -0.00803 0.00006 -2.73182 ( -0.08973 4.00000) 10.78835 4.45721 9.48240 0.00800 0.00007 -2.73187 ( -0.08973 4.00000) 9.27018 0.00000 1.89353 -0.01411 0.00001 -2.80313 ( -0.08957 4.00000) 9.25812 0.00000 6.94843 0.01408 0.00007 -2.80325 ( -0.08957 4.00000) 9.28398 3.56576 4.42750 -0.00804 0.00012 -2.73191 ( -0.08973 4.00000) 9.24432 1.78289 9.48240 0.00805 0.00006 -2.73194 ( -0.08973 4.00000) 10.81420 2.67433 1.89353 -0.01416 -0.00001 -2.80325 ( -0.08957 4.00000) 10.80215 2.67433 6.94843 0.01413 0.00010 -2.80317 ( -0.08957 4.00000) 10.82800 6.24009 4.42750 -0.00798 0.00005 -2.73177 ( -0.08973 4.00000) 10.78835 9.80586 9.48240 0.00804 0.00008 -2.73188 ( -0.08973 4.00000) 9.27018 5.34865 1.89353 -0.01416 0.00005 -2.80305 ( -0.08957 4.00000) 9.25812 5.34865 6.94843 0.01415 0.00010 -2.80308 ( -0.08957 4.00000) 9.28398 8.91441 4.42750 -0.00809 -0.00004 -2.73195 ( -0.08973 4.00000) 9.24432 7.13154 9.48240 0.00795 0.00003 -2.73177 ( -0.08973 4.00000) 10.81420 8.02298 1.89353 -0.01415 0.00006 -2.80318 ( -0.08957 4.00000) 10.80215 8.02298 6.94843 0.01416 0.00009 -2.80313 ( -0.08957 4.00000) ----------------------------------------------------------------------------------------- total drift (improves with k-points): -0.00026 0.00232 0.10627 -------------------------------------------------------------------------------------------------------- MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT) ------------------------------------------------------ 7.007680 0.004054 0.000001 0.004046 7.003291 -0.000040 -0.000001 -0.000017 7.305554 ------------------------------------------------------ -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT) ------------------------------------------------------ 7.007680 0.004054 0.000001 0.004046 7.003291 -0.000040 -0.000001 -0.000017 7.305554 ------------------------------------------------------ PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst) XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------- x 0.00004 0.00044 0.00003 -0.00036 0.10225 48.54055 y -0.00106 0.00158 0.00032 -0.00072 48.55015 0.10367 z 43.44219 43.46432 -81.59462 -0.12432 -0.00164 0.00013 PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2) XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00001 0.00000 -0.00000 0.00123 0.58218 y -0.00001 0.00002 0.00000 -0.00001 0.58229 0.00124 z 0.52103 0.52129 -0.97861 -0.00149 -0.00002 0.00000 BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output) --------------------------------------------------------------------------------- ion 1 1 2.66909 -0.00301 -0.00634 2 -0.00308 2.66900 0.00010 3 0.00605 0.00000 2.62903 ion 2 1 2.66914 -0.00303 0.00632 2 -0.00304 2.66898 -0.00012 3 -0.00598 -0.00004 2.62902 ion 3 1 2.67701 0.00247 0.00377 2 0.00247 2.67663 -0.00006 3 0.00850 0.00001 2.90767 ion 4 1 2.67703 0.00242 -0.00383 2 0.00244 2.67665 0.00001 3 -0.00854 -0.00010 2.90768 ion 5 1 2.66910 -0.00305 -0.00634 2 -0.00298 2.66894 0.00009 3 0.00605 -0.00000 2.62904 ion 6 1 2.66914 -0.00301 0.00636 2 -0.00309 2.66901 -0.00012 3 -0.00607 -0.00005 2.62896 ion 7 1 2.67702 0.00242 0.00381 2 0.00244 2.67668 0.00004 3 0.00859 0.00002 2.90761 ion 8 1 2.67707 0.00248 -0.00383 2 0.00244 2.67665 -0.00004 3 -0.00850 0.00001 2.90763 ion 9 1 2.66909 -0.00301 -0.00634 2 -0.00301 2.66904 0.00007 3 0.00611 -0.00003 2.62895 ion 10 1 2.66916 -0.00308 0.00631 2 -0.00308 2.66903 -0.00016 3 -0.00602 0.00000 2.62897 ion 11 1 2.67702 0.00251 0.00381 2 0.00248 2.67664 -0.00003 3 0.00852 -0.00000 2.90774 ion 12 1 2.67702 0.00245 -0.00386 2 0.00246 2.67667 -0.00000 3 -0.00857 -0.00007 2.90766 ion 13 1 2.66908 -0.00304 -0.00627 2 -0.00303 2.66898 0.00013 3 0.00606 -0.00001 2.62906 ion 14 1 2.66912 -0.00303 0.00636 2 -0.00303 2.66904 -0.00010 3 -0.00608 -0.00004 2.62898 ion 15 1 2.67697 0.00242 0.00383 2 0.00242 2.67661 -0.00005 3 0.00851 0.00002 2.90770 ion 16 1 2.67706 0.00244 -0.00382 2 0.00244 2.67670 -0.00002 3 -0.00855 0.00001 2.90763 ion 17 1 2.66911 -0.00306 -0.00637 2 -0.00307 2.66893 0.00006 3 0.00603 0.00005 2.62903 ion 18 1 2.66911 -0.00303 0.00629 2 -0.00305 2.66899 -0.00013 3 -0.00604 -0.00003 2.62897 ion 19 1 2.67701 0.00249 0.00384 2 0.00247 2.67661 -0.00002 3 0.00850 0.00004 2.90753 ion 20 1 2.67698 0.00242 -0.00380 2 0.00245 2.67660 0.00001 3 -0.00852 -0.00013 2.90769 ion 21 1 2.66905 -0.00307 -0.00629 2 -0.00303 2.66893 0.00007 3 0.00605 0.00004 2.62905 ion 22 1 2.66914 -0.00305 0.00638 2 -0.00304 2.66899 -0.00011 3 -0.00607 -0.00004 2.62899 ion 23 1 2.67698 0.00248 0.00383 2 0.00245 2.67669 0.00001 3 0.00850 0.00003 2.90763 ion 24 1 2.67703 0.00249 -0.00383 2 0.00247 2.67668 0.00002 3 -0.00851 -0.00003 2.90767 ion 25 1 2.66910 -0.00300 -0.00631 2 -0.00299 2.66899 0.00013 3 0.00612 0.00004 2.62900 ion 26 1 2.66913 -0.00308 0.00632 2 -0.00303 2.66905 -0.00009 3 -0.00606 -0.00003 2.62893 ion 27 1 2.67700 0.00250 0.00382 2 0.00246 2.67668 -0.00004 3 0.00851 -0.00002 2.90762 ion 28 1 2.67703 0.00244 -0.00384 2 0.00253 2.67666 -0.00001 3 -0.00856 -0.00015 2.90775 ion 29 1 2.66909 -0.00301 -0.00634 2 -0.00305 2.66895 0.00014 3 0.00608 -0.00001 2.62902 ion 30 1 2.66908 -0.00308 0.00632 2 -0.00303 2.66903 -0.00005 3 -0.00605 -0.00002 2.62898 ion 31 1 2.67703 0.00247 0.00388 2 0.00246 2.67666 -0.00006 3 0.00848 0.00007 2.90763 ion 32 1 2.67701 0.00249 -0.00378 2 0.00245 2.67668 -0.00003 3 -0.00849 -0.00014 2.90767 ion 33 1 2.66910 -0.00306 -0.00631 2 -0.00306 2.66901 0.00009 3 0.00606 0.00003 2.62905 ion 34 1 2.66914 -0.00300 0.00627 2 -0.00305 2.66895 -0.00012 3 -0.00607 -0.00004 2.62900 ion 35 1 2.67704 0.00250 0.00384 2 0.00247 2.67659 -0.00002 3 0.00860 0.00005 2.90763 ion 36 1 2.67705 0.00247 -0.00379 2 0.00245 2.67665 0.00003 3 -0.00849 -0.00004 2.90762 ion 37 1 2.66908 -0.00306 -0.00630 2 -0.00302 2.66899 0.00011 3 0.00608 0.00000 2.62908 ion 38 1 2.66912 -0.00303 0.00632 2 -0.00307 2.66901 -0.00013 3 -0.00599 -0.00007 2.62894 ion 39 1 2.67699 0.00246 0.00378 2 0.00249 2.67664 -0.00002 3 0.00852 0.00003 2.90768 ion 40 1 2.67703 0.00245 -0.00379 2 0.00245 2.67664 -0.00000 3 -0.00859 -0.00003 2.90766 ion 41 1 2.66911 -0.00302 -0.00631 2 -0.00298 2.66898 0.00009 3 0.00609 -0.00001 2.62901 ion 42 1 2.66911 -0.00304 0.00631 2 -0.00304 2.66901 -0.00015 3 -0.00607 -0.00002 2.62895 ion 43 1 2.67700 0.00250 0.00378 2 0.00251 2.67670 -0.00006 3 0.00852 -0.00007 2.90765 ion 44 1 2.67702 0.00246 -0.00382 2 0.00244 2.67668 -0.00001 3 -0.00859 -0.00007 2.90765 ion 45 1 2.66910 -0.00305 -0.00632 2 -0.00309 2.66898 0.00010 3 0.00610 0.00001 2.62908 ion 46 1 2.66913 -0.00305 0.00635 2 -0.00300 2.66903 -0.00010 3 -0.00601 -0.00009 2.62895 ion 47 1 2.67698 0.00241 0.00384 2 0.00246 2.67660 -0.00003 3 0.00854 0.00003 2.90769 ion 48 1 2.67707 0.00244 -0.00381 2 0.00244 2.67666 0.00003 3 -0.00851 -0.00002 2.90762 ion 49 1 2.66911 -0.00306 -0.00634 2 -0.00305 2.66895 0.00012 3 0.00609 0.00001 2.62906 ion 50 1 2.66907 -0.00302 0.00634 2 -0.00305 2.66900 -0.00008 3 -0.00607 -0.00001 2.62899 ion 51 1 2.67701 0.00245 0.00381 2 0.00246 2.67662 -0.00004 3 0.00856 0.00000 2.90760 ion 52 1 2.67698 0.00248 -0.00380 2 0.00244 2.67666 0.00000 3 -0.00852 -0.00009 2.90765 ion 53 1 2.66908 -0.00303 -0.00631 2 -0.00302 2.66897 0.00008 3 0.00603 0.00002 2.62905 ion 54 1 2.66912 -0.00307 0.00634 2 -0.00313 2.66904 -0.00014 3 -0.00607 -0.00004 2.62894 ion 55 1 2.67698 0.00250 0.00376 2 0.00250 2.67669 -0.00003 3 0.00850 0.00004 2.90762 ion 56 1 2.67705 0.00247 -0.00381 2 0.00245 2.67664 -0.00001 3 -0.00855 -0.00008 2.90770 ion 57 1 2.66910 -0.00303 -0.00629 2 -0.00307 2.66900 0.00013 3 0.00612 0.00002 2.62898 ion 58 1 2.66906 -0.00311 0.00635 2 -0.00305 2.66905 -0.00008 3 -0.00600 -0.00002 2.62899 ion 59 1 2.67702 0.00248 0.00387 2 0.00247 2.67669 -0.00002 3 0.00853 0.00000 2.90757 ion 60 1 2.67703 0.00249 -0.00379 2 0.00246 2.67667 0.00001 3 -0.00859 -0.00011 2.90763 ion 61 1 2.66910 -0.00301 -0.00638 2 -0.00306 2.66896 0.00011 3 0.00605 0.00002 2.62899 ion 62 1 2.66912 -0.00307 0.00637 2 -0.00304 2.66904 -0.00006 3 -0.00606 -0.00003 2.62900 ion 63 1 2.67702 0.00242 0.00384 2 0.00248 2.67666 -0.00006 3 0.00854 0.00010 2.90770 ion 64 1 2.67704 0.00247 -0.00381 2 0.00249 2.67671 -0.00003 3 -0.00850 -0.00005 2.90768 ion 65 1 -2.69517 -0.00052 0.00529 2 -0.00047 -2.69523 -0.00005 3 -0.00809 -0.00006 -2.73265 ion 66 1 -2.69534 -0.00058 -0.00530 2 -0.00058 -2.69514 0.00013 3 0.00811 0.00005 -2.73262 ion 67 1 -2.65090 0.00116 -0.00024 2 0.00117 -2.65041 -0.00005 3 -0.01421 -0.00001 -2.80389 ion 68 1 -2.65075 0.00108 0.00025 2 0.00108 -2.65047 0.00009 3 0.01405 0.00009 -2.80395 ion 69 1 -2.69523 -0.00052 0.00536 2 -0.00049 -2.69527 -0.00011 3 -0.00805 -0.00007 -2.73276 ion 70 1 -2.69526 -0.00053 -0.00530 2 -0.00060 -2.69515 0.00004 3 0.00804 -0.00004 -2.73273 ion 71 1 -2.65091 0.00110 -0.00025 2 0.00111 -2.65052 -0.00021 3 -0.01408 -0.00002 -2.80394 ion 72 1 -2.65078 0.00117 0.00031 2 0.00105 -2.65040 0.00016 3 0.01417 0.00011 -2.80390 ion 73 1 -2.69523 -0.00047 0.00531 2 -0.00058 -2.69526 -0.00004 3 -0.00799 -0.00011 -2.73272 ion 74 1 -2.69538 -0.00060 -0.00542 2 -0.00059 -2.69510 0.00008 3 0.00805 0.00005 -2.73266 ion 75 1 -2.65089 0.00112 -0.00025 2 0.00118 -2.65043 -0.00018 3 -0.01422 0.00008 -2.80389 ion 76 1 -2.65072 0.00112 0.00027 2 0.00106 -2.65047 0.00008 3 0.01419 -0.00002 -2.80387 ion 77 1 -2.69534 -0.00047 0.00528 2 -0.00062 -2.69524 0.00001 3 -0.00797 0.00000 -2.73267 ion 78 1 -2.69537 -0.00058 -0.00530 2 -0.00053 -2.69509 0.00001 3 0.00800 0.00000 -2.73267 ion 79 1 -2.65092 0.00112 -0.00024 2 0.00116 -2.65046 -0.00003 3 -0.01420 -0.00008 -2.80393 ion 80 1 -2.65073 0.00104 0.00025 2 0.00109 -2.65040 0.00009 3 0.01421 0.00010 -2.80396 ion 81 1 -2.69513 -0.00048 0.00520 2 -0.00047 -2.69529 -0.00007 3 -0.00810 -0.00001 -2.73266 ion 82 1 -2.69533 -0.00058 -0.00535 2 -0.00058 -2.69514 0.00002 3 0.00799 -0.00001 -2.73272 ion 83 1 -2.65096 0.00110 -0.00029 2 0.00120 -2.65045 -0.00005 3 -0.01413 -0.00002 -2.80404 ion 84 1 -2.65076 0.00110 0.00027 2 0.00110 -2.65040 0.00008 3 0.01397 -0.00001 -2.80398 ion 85 1 -2.69528 -0.00060 0.00524 2 -0.00046 -2.69521 -0.00005 3 -0.00803 0.00005 -2.73267 ion 86 1 -2.69535 -0.00055 -0.00528 2 -0.00057 -2.69522 0.00010 3 0.00806 0.00002 -2.73272 ion 87 1 -2.65093 0.00121 -0.00031 2 0.00114 -2.65041 -0.00014 3 -0.01408 -0.00005 -2.80402 ion 88 1 -2.65070 0.00107 0.00027 2 0.00116 -2.65048 0.00014 3 0.01414 0.00010 -2.80408 ion 89 1 -2.69519 -0.00061 0.00532 2 -0.00055 -2.69531 -0.00002 3 -0.00787 0.00005 -2.73258 ion 90 1 -2.69539 -0.00063 -0.00533 2 -0.00056 -2.69522 0.00009 3 0.00796 -0.00005 -2.73273 ion 91 1 -2.65096 0.00117 -0.00019 2 0.00110 -2.65050 -0.00009 3 -0.01417 0.00005 -2.80390 ion 92 1 -2.65075 0.00108 0.00025 2 0.00108 -2.65051 0.00010 3 0.01407 0.00002 -2.80397 ion 93 1 -2.69534 -0.00053 0.00530 2 -0.00054 -2.69527 -0.00003 3 -0.00802 0.00008 -2.73275 ion 94 1 -2.69535 -0.00068 -0.00531 2 -0.00054 -2.69517 0.00017 3 0.00803 0.00006 -2.73267 ion 95 1 -2.65091 0.00120 -0.00015 2 0.00121 -2.65046 -0.00004 3 -0.01412 0.00001 -2.80400 ion 96 1 -2.65073 0.00123 0.00023 2 0.00110 -2.65039 0.00013 3 0.01412 0.00005 -2.80405 ion 97 1 -2.69518 -0.00052 0.00535 2 -0.00048 -2.69523 -0.00006 3 -0.00810 -0.00001 -2.73276 ion 98 1 -2.69538 -0.00063 -0.00538 2 -0.00057 -2.69511 0.00000 3 0.00800 -0.00003 -2.73269 ion 99 1 -2.65090 0.00112 -0.00028 2 0.00119 -2.65044 -0.00010 3 -0.01405 -0.00002 -2.80398 ion 100 1 -2.65075 0.00112 0.00026 2 0.00103 -2.65044 0.00011 3 0.01419 0.00015 -2.80398 ion 101 1 -2.69526 -0.00054 0.00528 2 -0.00055 -2.69525 -0.00003 3 -0.00802 -0.00008 -2.73280 ion 102 1 -2.69531 -0.00061 -0.00525 2 -0.00051 -2.69521 0.00005 3 0.00805 -0.00010 -2.73273 ion 103 1 -2.65097 0.00117 -0.00018 2 0.00112 -2.65048 -0.00008 3 -0.01417 -0.00003 -2.80393 ion 104 1 -2.65082 0.00112 0.00023 2 0.00118 -2.65040 0.00016 3 0.01409 0.00007 -2.80392 ion 105 1 -2.69519 -0.00047 0.00524 2 -0.00052 -2.69525 -0.00006 3 -0.00797 -0.00005 -2.73266 ion 106 1 -2.69535 -0.00055 -0.00535 2 -0.00054 -2.69519 0.00000 3 0.00789 -0.00004 -2.73267 ion 107 1 -2.65091 0.00116 -0.00025 2 0.00106 -2.65051 -0.00009 3 -0.01416 -0.00001 -2.80394 ion 108 1 -2.65073 0.00112 0.00019 2 0.00106 -2.65048 0.00004 3 0.01412 0.00009 -2.80376 ion 109 1 -2.69533 -0.00049 0.00532 2 -0.00056 -2.69522 -0.00001 3 -0.00793 0.00006 -2.73260 ion 110 1 -2.69530 -0.00057 -0.00531 2 -0.00057 -2.69521 0.00006 3 0.00799 0.00001 -2.73279 ion 111 1 -2.65090 0.00113 -0.00026 2 0.00120 -2.65046 -0.00015 3 -0.01418 0.00000 -2.80393 ion 112 1 -2.65076 0.00108 0.00035 2 0.00110 -2.65041 0.00007 3 0.01425 0.00008 -2.80394 ion 113 1 -2.69519 -0.00048 0.00529 2 -0.00047 -2.69516 -0.00003 3 -0.00803 0.00004 -2.73265 ion 114 1 -2.69536 -0.00063 -0.00534 2 -0.00048 -2.69514 0.00003 3 0.00800 0.00005 -2.73270 ion 115 1 -2.65094 0.00110 -0.00022 2 0.00112 -2.65043 0.00001 3 -0.01411 -0.00001 -2.80396 ion 116 1 -2.65073 0.00110 0.00025 2 0.00102 -2.65037 0.00002 3 0.01408 0.00006 -2.80408 ion 117 1 -2.69524 -0.00055 0.00527 2 -0.00048 -2.69519 -0.00004 3 -0.00804 0.00010 -2.73275 ion 118 1 -2.69533 -0.00046 -0.00531 2 -0.00069 -2.69518 0.00011 3 0.00806 0.00005 -2.73277 ion 119 1 -2.65097 0.00118 -0.00026 2 0.00103 -2.65044 -0.00016 3 -0.01416 -0.00003 -2.80408 ion 120 1 -2.65079 0.00108 0.00020 2 0.00124 -2.65051 0.00016 3 0.01414 0.00008 -2.80400 ion 121 1 -2.69511 -0.00053 0.00532 2 -0.00049 -2.69524 -0.00002 3 -0.00798 0.00003 -2.73260 ion 122 1 -2.69535 -0.00054 -0.00532 2 -0.00052 -2.69516 0.00013 3 0.00804 0.00006 -2.73271 ion 123 1 -2.65090 0.00109 -0.00029 2 0.00115 -2.65051 -0.00008 3 -0.01416 0.00003 -2.80388 ion 124 1 -2.65081 0.00108 0.00024 2 0.00113 -2.65053 0.00007 3 0.01415 0.00008 -2.80391 ion 125 1 -2.69529 -0.00055 0.00532 2 -0.00047 -2.69527 -0.00007 3 -0.00808 -0.00006 -2.73278 ion 126 1 -2.69526 -0.00057 -0.00529 2 -0.00059 -2.69521 0.00012 3 0.00795 0.00001 -2.73260 ion 127 1 -2.65097 0.00118 -0.00018 2 0.00114 -2.65042 -0.00003 3 -0.01415 0.00004 -2.80401 ion 128 1 -2.65072 0.00119 0.00021 2 0.00108 -2.65038 0.00018 3 0.01416 0.00007 -2.80396 -------------------------------------------------------------------------------------------------------- LOOP+: cpu time 11825.3402: real time 11847.0928 4ORBIT: cpu time 0.0001: real time 0.0000 total amount of memory used by VASP MPI-rank0 2261005. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 93308. kBytes fftplans : 113644. kBytes grid : 202836. kBytes one-center: 393. kBytes wavefun : 1820824. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 11866.098 User time (sec): 11725.630 System time (sec): 140.467 Elapsed time (sec): 11890.545 Maximum memory used (kb): 11812376. Average memory used (kb): N/A Minor page faults: 24441126 Major page faults: 0 Voluntary context switches: 222241