vasp.6.4.2 20Jul23 (build Jun 11 2024 05:00:41) complex executed on LinuxNV date 2024.11.23 23:28:58 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 0.125 0.084 0.250- 71 1.87 65 1.90 67 1.91 83 1.91 29 3.09 13 3.09 21 3.09 5 3.09 17 3.09 49 3.09 8 3.09 20 3.09 4 3.09 7 3.09 19 3.09 3 3.09 2 0.125 0.417 0.750- 76 1.88 92 1.88 66 1.90 72 1.92 22 3.09 30 3.09 6 3.09 14 3.09 18 3.09 50 3.09 27 3.09 11 3.09 7 3.09 28 3.09 12 3.09 8 3.09 3 1.000 0.001 1.000- 70 1.86 67 1.90 122 1.90 74 1.90 55 3.09 7 3.09 51 3.09 19 3.09 63 3.09 15 3.09 58 3.09 10 3.09 6 3.09 13 3.09 49 3.09 1 3.09 4 1.000 0.001 0.500- 113 1.88 65 1.88 68 1.90 77 1.92 56 3.09 8 3.09 64 3.09 16 3.09 52 3.09 20 3.09 13 3.09 49 3.09 1 3.09 58 3.09 10 3.09 6 3.09 5 1.000 0.334 0.250- 75 1.87 69 1.90 119 1.91 71 1.91 57 3.09 9 3.09 49 3.09 1 3.09 53 3.09 21 3.09 12 3.09 56 3.09 8 3.09 11 3.09 55 3.09 7 3.09 6 1.000 0.167 0.750- 120 1.88 72 1.88 70 1.90 68 1.92 50 3.09 58 3.09 2 3.09 10 3.09 54 3.09 22 3.09 55 3.09 7 3.09 3 3.09 56 3.09 8 3.09 4 3.09 7 0.125 0.251 1.000- 66 1.86 71 1.90 70 1.90 86 1.90 19 3.09 3 3.09 27 3.09 11 3.09 23 3.09 55 3.09 22 3.09 6 3.09 2 3.09 1 3.09 21 3.09 5 3.09 8 0.125 0.251 0.500- 69 1.88 85 1.88 72 1.90 65 1.92 20 3.09 4 3.09 28 3.09 12 3.09 24 3.09 56 3.09 1 3.09 21 3.09 5 3.09 22 3.09 6 3.09 2 3.09 9 0.125 0.584 0.250- 79 1.87 73 1.90 75 1.91 91 1.91 21 3.09 29 3.09 5 3.09 13 3.09 25 3.09 57 3.09 16 3.09 28 3.09 12 3.09 15 3.09 27 3.09 11 3.09 10 0.125 0.917 0.750- 68 1.88 84 1.88 74 1.90 80 1.92 22 3.09 30 3.09 6 3.09 14 3.09 26 3.09 58 3.09 19 3.09 3 3.09 15 3.09 20 3.09 4 3.09 16 3.09 11 1.000 0.501 1.000- 78 1.86 75 1.90 114 1.90 66 1.90 55 3.09 63 3.09 7 3.09 15 3.09 59 3.09 27 3.09 50 3.09 2 3.09 14 3.09 5 3.09 57 3.09 9 3.09 12 1.000 0.501 0.500- 121 1.88 73 1.88 76 1.90 69 1.92 56 3.09 64 3.09 8 3.09 16 3.09 60 3.09 28 3.09 5 3.09 57 3.09 9 3.09 50 3.09 2 3.09 14 3.09 13 1.000 0.834 0.250- 67 1.87 77 1.90 127 1.91 79 1.91 49 3.09 1 3.09 57 3.09 9 3.09 61 3.09 29 3.09 4 3.09 64 3.09 16 3.09 3 3.09 63 3.09 15 3.09 14 1.000 0.667 0.750- 128 1.88 80 1.88 78 1.90 76 1.92 50 3.09 58 3.09 2 3.09 10 3.09 62 3.09 30 3.09 63 3.09 15 3.09 11 3.09 64 3.09 16 3.09 12 3.09 15 0.125 0.751 1.000- 74 1.86 79 1.90 78 1.90 94 1.90 27 3.09 11 3.09 31 3.09 63 3.09 19 3.09 3 3.09 30 3.09 14 3.09 10 3.09 9 3.09 29 3.09 13 3.09 16 0.125 0.751 0.500- 77 1.88 93 1.88 80 1.90 73 1.92 28 3.09 12 3.09 20 3.09 4 3.09 32 3.09 64 3.09 9 3.09 29 3.09 13 3.09 30 3.09 14 3.09 10 3.09 17 0.375 0.084 0.250- 87 1.87 81 1.90 83 1.91 99 1.91 29 3.09 45 3.09 37 3.09 21 3.09 1 3.09 33 3.09 24 3.09 20 3.09 36 3.09 23 3.09 35 3.09 19 3.09 18 0.375 0.417 0.750- 92 1.88 108 1.88 82 1.90 88 1.92 22 3.09 30 3.09 38 3.09 46 3.09 2 3.09 34 3.09 43 3.09 27 3.09 23 3.09 44 3.09 28 3.09 24 3.09 19 0.250 0.001 1.000- 86 1.86 83 1.90 74 1.90 90 1.90 7 3.09 23 3.09 35 3.09 3 3.09 31 3.09 15 3.09 10 3.09 26 3.09 22 3.09 29 3.09 1 3.09 17 3.09 20 0.250 0.001 0.500- 65 1.88 81 1.88 84 1.90 93 1.92 8 3.09 24 3.09 16 3.09 32 3.09 36 3.09 4 3.09 29 3.09 1 3.09 17 3.09 26 3.09 10 3.09 22 3.09 21 0.250 0.334 0.250- 91 1.87 85 1.90 87 1.91 71 1.91 9 3.09 25 3.09 17 3.09 1 3.09 37 3.09 5 3.09 28 3.09 24 3.09 8 3.09 27 3.09 23 3.09 7 3.09 22 0.250 0.167 0.750- 72 1.88 88 1.88 86 1.90 84 1.92 2 3.09 10 3.09 18 3.09 26 3.09 38 3.09 6 3.09 7 3.09 23 3.09 19 3.09 8 3.09 24 3.09 20 3.09 23 0.375 0.251 1.000- 82 1.86 87 1.90 86 1.90 102 1.90 19 3.09 35 3.09 27 3.09 43 3.09 39 3.09 7 3.09 22 3.09 38 3.09 18 3.09 17 3.09 37 3.09 21 3.09 24 0.375 0.251 0.500- 85 1.88 101 1.88 88 1.90 81 1.92 20 3.09 36 3.09 28 3.09 44 3.09 40 3.09 8 3.09 17 3.09 21 3.09 37 3.09 22 3.09 38 3.09 18 3.09 25 0.375 0.584 0.250- 95 1.87 89 1.90 91 1.91 107 1.91 21 3.09 29 3.09 37 3.09 45 3.09 41 3.09 9 3.09 32 3.09 44 3.09 28 3.09 31 3.09 27 3.09 43 3.09 26 0.375 0.917 0.750- 84 1.88 100 1.88 90 1.90 96 1.92 22 3.09 30 3.09 38 3.09 46 3.09 42 3.09 10 3.09 35 3.09 19 3.09 31 3.09 36 3.09 20 3.09 32 3.09 27 0.250 0.501 1.000- 94 1.86 91 1.90 66 1.90 82 1.90 7 3.09 15 3.09 23 3.09 31 3.09 43 3.09 11 3.09 18 3.09 2 3.09 30 3.09 21 3.09 25 3.09 9 3.09 28 0.250 0.501 0.500- 73 1.88 89 1.88 92 1.90 85 1.92 8 3.09 16 3.09 24 3.09 32 3.09 44 3.09 12 3.09 21 3.09 9 3.09 25 3.09 18 3.09 2 3.09 30 3.09 29 0.250 0.834 0.250- 83 1.87 93 1.90 79 1.91 95 1.91 1 3.09 17 3.09 9 3.09 25 3.09 45 3.09 13 3.09 20 3.09 32 3.09 16 3.09 19 3.09 15 3.09 31 3.09 30 0.250 0.667 0.750- 80 1.88 96 1.88 94 1.90 92 1.92 2 3.09 10 3.09 18 3.09 26 3.09 46 3.09 14 3.09 31 3.09 15 3.09 27 3.09 32 3.09 16 3.09 28 3.09 31 0.375 0.751 1.000- 90 1.86 95 1.90 94 1.90 110 1.90 27 3.09 43 3.09 15 3.09 47 3.09 19 3.09 35 3.09 46 3.09 30 3.09 26 3.09 25 3.09 29 3.09 45 3.09 32 0.375 0.751 0.500- 93 1.88 109 1.88 96 1.90 89 1.92 28 3.09 44 3.09 36 3.09 20 3.09 16 3.09 48 3.09 25 3.09 45 3.09 29 3.09 46 3.09 30 3.09 26 3.09 33 0.625 0.084 0.250- 103 1.87 97 1.90 99 1.91 115 1.91 45 3.09 61 3.09 53 3.09 37 3.09 17 3.09 49 3.09 40 3.09 36 3.09 52 3.09 39 3.09 51 3.09 35 3.09 34 0.625 0.417 0.750- 108 1.88 124 1.88 98 1.90 104 1.92 38 3.09 46 3.09 54 3.09 62 3.09 18 3.09 50 3.09 59 3.09 43 3.09 39 3.09 60 3.09 44 3.09 40 3.09 35 0.500 0.001 1.000- 102 1.86 99 1.90 90 1.90 106 1.90 23 3.09 39 3.09 19 3.09 51 3.09 47 3.09 31 3.09 26 3.09 42 3.09 38 3.09 45 3.09 17 3.09 33 3.09 36 0.500 0.001 0.500- 81 1.88 97 1.88 100 1.90 109 1.92 24 3.09 40 3.09 32 3.09 48 3.09 20 3.09 52 3.09 45 3.09 17 3.09 33 3.09 42 3.09 26 3.09 38 3.09 37 0.500 0.334 0.250- 107 1.87 101 1.90 103 1.91 87 1.91 25 3.09 41 3.09 33 3.09 17 3.09 21 3.09 53 3.09 44 3.09 40 3.09 24 3.09 43 3.09 39 3.09 23 3.09 38 0.500 0.167 0.750- 88 1.88 104 1.88 102 1.90 100 1.92 18 3.09 26 3.09 34 3.09 42 3.09 22 3.09 54 3.09 23 3.09 39 3.09 35 3.09 24 3.09 40 3.09 36 3.09 39 0.625 0.251 1.000- 98 1.86 103 1.90 102 1.90 118 1.90 35 3.09 51 3.09 43 3.09 59 3.09 55 3.09 23 3.09 38 3.09 54 3.09 34 3.09 33 3.09 53 3.09 37 3.09 40 0.625 0.251 0.500- 101 1.88 117 1.88 104 1.90 97 1.92 36 3.09 52 3.09 44 3.09 60 3.09 56 3.09 24 3.09 33 3.09 37 3.09 53 3.09 38 3.09 54 3.09 34 3.09 41 0.625 0.584 0.250- 111 1.87 105 1.90 107 1.91 123 1.91 37 3.09 45 3.09 53 3.09 61 3.09 57 3.09 25 3.09 48 3.09 60 3.09 44 3.09 47 3.09 43 3.09 59 3.09 42 0.625 0.917 0.750- 100 1.88 116 1.88 106 1.90 112 1.92 38 3.09 46 3.09 54 3.09 62 3.09 58 3.09 26 3.09 51 3.09 35 3.09 47 3.09 52 3.09 36 3.09 48 3.09 43 0.500 0.501 1.000- 110 1.86 107 1.90 82 1.90 98 1.90 23 3.09 31 3.09 39 3.09 47 3.09 27 3.09 59 3.09 34 3.09 18 3.09 46 3.09 37 3.09 41 3.09 25 3.09 44 0.500 0.501 0.500- 89 1.88 105 1.88 108 1.90 101 1.92 24 3.09 32 3.09 40 3.09 48 3.09 28 3.09 60 3.09 37 3.09 25 3.09 41 3.09 34 3.09 18 3.09 46 3.09 45 0.500 0.834 0.250- 99 1.87 109 1.90 95 1.91 111 1.91 17 3.09 33 3.09 25 3.09 41 3.09 29 3.09 61 3.09 36 3.09 48 3.09 32 3.09 35 3.09 31 3.09 47 3.09 46 0.500 0.667 0.750- 96 1.88 112 1.88 110 1.90 108 1.92 18 3.09 26 3.09 34 3.09 42 3.09 30 3.09 62 3.09 47 3.09 31 3.09 43 3.09 48 3.09 32 3.09 44 3.09 47 0.625 0.751 1.000- 106 1.86 111 1.90 110 1.90 126 1.90 43 3.09 59 3.09 31 3.09 63 3.09 35 3.09 51 3.09 62 3.09 46 3.09 42 3.09 41 3.09 45 3.09 61 3.09 48 0.625 0.751 0.500- 109 1.88 125 1.88 112 1.90 105 1.92 44 3.09 60 3.09 52 3.09 36 3.09 32 3.09 64 3.09 41 3.09 61 3.09 45 3.09 62 3.09 46 3.09 42 3.09 49 0.875 0.084 0.250- 119 1.87 113 1.90 115 1.91 67 1.91 13 3.09 61 3.09 5 3.09 53 3.09 1 3.09 33 3.09 56 3.09 4 3.09 52 3.09 55 3.09 3 3.09 51 3.09 50 0.875 0.417 0.750- 124 1.88 76 1.88 114 1.90 120 1.92 6 3.09 14 3.09 54 3.09 62 3.09 2 3.09 34 3.09 11 3.09 59 3.09 55 3.09 12 3.09 60 3.09 56 3.09 51 0.750 0.001 1.000- 118 1.86 115 1.90 106 1.90 122 1.90 39 3.09 55 3.09 3 3.09 35 3.09 47 3.09 63 3.09 58 3.09 42 3.09 54 3.09 61 3.09 49 3.09 33 3.09 52 0.750 0.001 0.500- 97 1.88 113 1.88 116 1.90 125 1.92 40 3.09 56 3.09 48 3.09 64 3.09 4 3.09 36 3.09 61 3.09 49 3.09 33 3.09 42 3.09 58 3.09 54 3.09 53 0.750 0.334 0.250- 123 1.87 117 1.90 119 1.91 103 1.91 41 3.09 57 3.09 49 3.09 33 3.09 5 3.09 37 3.09 60 3.09 40 3.09 56 3.09 59 3.09 39 3.09 55 3.09 54 0.750 0.167 0.750- 104 1.88 120 1.88 118 1.90 116 1.92 34 3.09 42 3.09 50 3.09 58 3.09 6 3.09 38 3.09 55 3.09 39 3.09 51 3.09 56 3.09 40 3.09 52 3.09 55 0.875 0.251 1.000- 114 1.86 119 1.90 118 1.90 70 1.90 3 3.09 51 3.09 11 3.09 59 3.09 7 3.09 39 3.09 6 3.09 54 3.09 50 3.09 49 3.09 5 3.09 53 3.09 56 0.875 0.251 0.500- 117 1.88 69 1.88 120 1.90 113 1.92 4 3.09 52 3.09 12 3.09 60 3.09 8 3.09 40 3.09 49 3.09 5 3.09 53 3.09 6 3.09 54 3.09 50 3.09 57 0.875 0.584 0.250- 127 1.87 121 1.90 123 1.91 75 1.91 5 3.09 13 3.09 53 3.09 61 3.09 9 3.09 41 3.09 64 3.09 12 3.09 60 3.09 63 3.09 11 3.09 59 3.09 58 0.875 0.917 0.750- 116 1.88 68 1.88 122 1.90 128 1.92 6 3.09 14 3.09 54 3.09 62 3.09 10 3.09 42 3.09 3 3.09 51 3.09 63 3.09 4 3.09 52 3.09 64 3.09 59 0.750 0.501 1.000- 126 1.86 123 1.90 98 1.90 114 1.90 39 3.09 47 3.09 55 3.09 63 3.09 11 3.09 43 3.09 34 3.09 50 3.09 62 3.09 53 3.09 41 3.09 57 3.09 60 0.750 0.501 0.500- 105 1.88 121 1.88 124 1.90 117 1.92 40 3.09 48 3.09 56 3.09 64 3.09 12 3.09 44 3.09 53 3.09 57 3.09 41 3.09 34 3.09 50 3.09 62 3.09 61 0.750 0.834 0.250- 115 1.87 125 1.90 111 1.91 127 1.91 33 3.09 49 3.09 41 3.09 57 3.09 13 3.09 45 3.09 52 3.09 48 3.09 64 3.09 51 3.09 63 3.09 47 3.09 62 0.750 0.667 0.750- 112 1.88 128 1.88 126 1.90 124 1.92 34 3.09 42 3.09 50 3.09 58 3.09 14 3.09 46 3.09 47 3.09 63 3.09 59 3.09 48 3.09 64 3.09 60 3.09 63 0.875 0.751 1.000- 122 1.86 127 1.90 126 1.90 78 1.90 11 3.09 59 3.09 47 3.09 15 3.09 3 3.09 51 3.09 14 3.09 62 3.09 58 3.09 57 3.09 13 3.09 61 3.09 64 0.875 0.751 0.500- 125 1.88 77 1.88 128 1.90 121 1.92 12 3.09 60 3.09 4 3.09 52 3.09 16 3.09 48 3.09 57 3.09 13 3.09 61 3.09 14 3.09 62 3.09 58 3.09 65 0.125 0.082 0.438- 20 1.88 4 1.88 1 1.90 8 1.92 66 0.125 0.415 0.938- 7 1.86 2 1.90 27 1.90 11 1.90 67 0.000 0.998 0.187- 13 1.87 3 1.90 1 1.91 49 1.91 68 0.000 0.998 0.687- 10 1.88 58 1.88 4 1.90 6 1.92 69 0.000 0.332 0.438- 8 1.88 56 1.88 5 1.90 12 1.92 70 0.000 0.165 0.938- 3 1.86 6 1.90 7 1.90 55 1.90 71 0.125 0.248 0.187- 1 1.87 7 1.90 21 1.91 5 1.91 72 0.125 0.248 0.687- 22 1.88 6 1.88 8 1.90 2 1.92 73 0.125 0.582 0.438- 28 1.88 12 1.88 9 1.90 16 1.92 74 0.125 0.915 0.938- 15 1.86 10 1.90 19 1.90 3 1.90 75 0.000 0.498 0.187- 5 1.87 11 1.90 9 1.91 57 1.91 76 0.000 0.498 0.687- 2 1.88 50 1.88 12 1.90 14 1.92 77 0.000 0.832 0.438- 16 1.88 64 1.88 13 1.90 4 1.92 78 0.000 0.665 0.938- 11 1.86 14 1.90 15 1.90 63 1.90 79 0.125 0.748 0.187- 9 1.87 15 1.90 29 1.91 13 1.91 80 0.125 0.748 0.687- 30 1.88 14 1.88 16 1.90 10 1.92 81 0.375 0.082 0.438- 20 1.88 36 1.88 17 1.90 24 1.92 82 0.375 0.415 0.938- 23 1.86 18 1.90 27 1.90 43 1.90 83 0.250 0.998 0.187- 29 1.87 19 1.90 1 1.91 17 1.91 84 0.250 0.998 0.687- 10 1.88 26 1.88 20 1.90 22 1.92 85 0.250 0.332 0.438- 8 1.88 24 1.88 21 1.90 28 1.92 86 0.250 0.165 0.938- 19 1.86 22 1.90 7 1.90 23 1.90 87 0.375 0.248 0.187- 17 1.87 23 1.90 21 1.91 37 1.91 88 0.375 0.248 0.687- 22 1.88 38 1.88 24 1.90 18 1.92 89 0.375 0.582 0.438- 28 1.88 44 1.88 25 1.90 32 1.92 90 0.375 0.915 0.938- 31 1.86 26 1.90 19 1.90 35 1.90 91 0.250 0.498 0.187- 21 1.87 27 1.90 25 1.91 9 1.91 92 0.250 0.498 0.687- 2 1.88 18 1.88 28 1.90 30 1.92 93 0.250 0.832 0.438- 16 1.88 32 1.88 29 1.90 20 1.92 94 0.250 0.665 0.938- 27 1.86 30 1.90 15 1.90 31 1.90 95 0.375 0.748 0.187- 25 1.87 31 1.90 29 1.91 45 1.91 96 0.375 0.748 0.687- 30 1.88 46 1.88 32 1.90 26 1.92 97 0.625 0.082 0.438- 36 1.88 52 1.88 33 1.90 40 1.92 98 0.625 0.415 0.938- 39 1.86 34 1.90 43 1.90 59 1.90 99 0.500 0.998 0.187- 45 1.87 35 1.90 17 1.91 33 1.91 100 0.500 0.998 0.687- 26 1.88 42 1.88 36 1.90 38 1.92 101 0.500 0.332 0.438- 24 1.88 40 1.88 37 1.90 44 1.92 102 0.500 0.165 0.938- 35 1.86 38 1.90 23 1.90 39 1.90 103 0.625 0.248 0.187- 33 1.87 39 1.90 37 1.91 53 1.91 104 0.625 0.248 0.687- 38 1.88 54 1.88 40 1.90 34 1.92 105 0.625 0.582 0.438- 44 1.88 60 1.88 41 1.90 48 1.92 106 0.625 0.915 0.938- 47 1.86 42 1.90 35 1.90 51 1.90 107 0.500 0.498 0.187- 37 1.87 43 1.90 41 1.91 25 1.91 108 0.500 0.498 0.687- 18 1.88 34 1.88 44 1.90 46 1.92 109 0.500 0.832 0.438- 32 1.88 48 1.88 45 1.90 36 1.92 110 0.500 0.665 0.938- 43 1.86 46 1.90 31 1.90 47 1.90 111 0.625 0.748 0.187- 41 1.87 47 1.90 45 1.91 61 1.91 112 0.625 0.748 0.687- 46 1.88 62 1.88 48 1.90 42 1.92 113 0.875 0.082 0.438- 4 1.88 52 1.88 49 1.90 56 1.92 114 0.875 0.415 0.938- 55 1.86 50 1.90 11 1.90 59 1.90 115 0.750 0.998 0.187- 61 1.87 51 1.90 33 1.91 49 1.91 116 0.750 0.998 0.687- 42 1.88 58 1.88 52 1.90 54 1.92 117 0.750 0.332 0.438- 40 1.88 56 1.88 53 1.90 60 1.92 118 0.750 0.165 0.938- 51 1.86 54 1.90 39 1.90 55 1.90 119 0.875 0.248 0.187- 49 1.87 55 1.90 5 1.91 53 1.91 120 0.875 0.248 0.687- 6 1.88 54 1.88 56 1.90 50 1.92 121 0.875 0.582 0.438- 12 1.88 60 1.88 57 1.90 64 1.92 122 0.875 0.915 0.938- 63 1.86 58 1.90 3 1.90 51 1.90 123 0.750 0.498 0.187- 53 1.87 59 1.90 57 1.91 41 1.91 124 0.750 0.498 0.687- 34 1.88 50 1.88 60 1.90 62 1.92 125 0.750 0.832 0.438- 48 1.88 64 1.88 61 1.90 52 1.92 126 0.750 0.665 0.938- 59 1.86 62 1.90 47 1.90 63 1.90 127 0.875 0.748 0.187- 57 1.87 63 1.90 13 1.91 61 1.91 128 0.875 0.748 0.687- 14 1.88 62 1.88 64 1.90 58 1.92 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) 0.125000000 0.084128700 0.249905000 0.125000000 0.417462000 0.749906000 1.000000000 0.000770000 0.999848000 1.000000000 0.000769339 0.499848000 1.000000000 0.334129000 0.249905000 1.000000000 0.167462000 0.749906000 0.125000000 0.250769000 0.999848000 0.125000000 0.250769000 0.499848000 0.125000000 0.584129000 0.249905000 0.125000000 0.917462000 0.749906000 1.000000000 0.500769000 0.999848000 1.000000000 0.500769000 0.499848000 1.000000000 0.834129000 0.249905000 1.000000000 0.667462000 0.749906000 0.125000000 0.750769000 0.999848000 0.125000000 0.750769000 0.499848000 0.375000000 0.084128700 0.249905000 0.375000000 0.417462000 0.749906000 0.250000000 0.000770000 0.999848000 0.250000000 0.000769339 0.499848000 0.250000000 0.334129000 0.249905000 0.250000000 0.167462000 0.749906000 0.375000000 0.250769000 0.999848000 0.375000000 0.250769000 0.499848000 0.375000000 0.584129000 0.249905000 0.375000000 0.917462000 0.749906000 0.250000000 0.500769000 0.999848000 0.250000000 0.500769000 0.499848000 0.250000000 0.834129000 0.249905000 0.250000000 0.667462000 0.749906000 0.375000000 0.750769000 0.999848000 0.375000000 0.750769000 0.499848000 0.625000000 0.084128700 0.249905000 0.625000000 0.417462000 0.749906000 0.500000000 0.000770000 0.999848000 0.500000000 0.000769339 0.499848000 0.500000000 0.334129000 0.249905000 0.500000000 0.167462000 0.749906000 0.625000000 0.250769000 0.999848000 0.625000000 0.250769000 0.499848000 0.625000000 0.584129000 0.249905000 0.625000000 0.917462000 0.749906000 0.500000000 0.500769000 0.999848000 0.500000000 0.500769000 0.499848000 0.500000000 0.834129000 0.249905000 0.500000000 0.667462000 0.749906000 0.625000000 0.750769000 0.999848000 0.625000000 0.750769000 0.499848000 0.875000000 0.084128700 0.249905000 0.875000000 0.417462000 0.749906000 0.750000000 0.000770000 0.999848000 0.750000000 0.000769339 0.499848000 0.750000000 0.334129000 0.249905000 0.750000000 0.167462000 0.749906000 0.875000000 0.250769000 0.999848000 0.875000000 0.250769000 0.499848000 0.875000000 0.584129000 0.249905000 0.875000000 0.917462000 0.749906000 0.750000000 0.500769000 0.999848000 0.750000000 0.500769000 0.499848000 0.750000000 0.834129000 0.249905000 0.750000000 0.667462000 0.749906000 0.875000000 0.750769000 0.999848000 0.875000000 0.750769000 0.499848000 0.125000000 0.081544800 0.437941000 0.125000000 0.414878000 0.937940000 0.000000000 0.998130000 0.187296000 0.000000000 0.998130380 0.687295000 0.000000000 0.331545000 0.437941000 0.000000000 0.164878000 0.937940000 0.125000000 0.248130000 0.187296000 0.125000000 0.248130000 0.687295000 0.125000000 0.581545000 0.437941000 0.125000000 0.914878000 0.937940000 0.000000000 0.498130000 0.187296000 0.000000000 0.498130000 0.687295000 0.000000000 0.831545000 0.437941000 0.000000000 0.664878000 0.937940000 0.125000000 0.748130000 0.187296000 0.125000000 0.748130000 0.687295000 0.375000000 0.081544800 0.437941000 0.375000000 0.414878000 0.937940000 0.250000000 0.998130000 0.187296000 0.250000000 0.998130380 0.687295000 0.250000000 0.331545000 0.437941000 0.250000000 0.164878000 0.937940000 0.375000000 0.248130000 0.187296000 0.375000000 0.248130000 0.687295000 0.375000000 0.581545000 0.437941000 0.375000000 0.914878000 0.937940000 0.250000000 0.498130000 0.187296000 0.250000000 0.498130000 0.687295000 0.250000000 0.831545000 0.437941000 0.250000000 0.664878000 0.937940000 0.375000000 0.748130000 0.187296000 0.375000000 0.748130000 0.687295000 0.625000000 0.081544800 0.437941000 0.625000000 0.414878000 0.937940000 0.500000000 0.998130000 0.187296000 0.500000000 0.998130380 0.687295000 0.500000000 0.331545000 0.437941000 0.500000000 0.164878000 0.937940000 0.625000000 0.248130000 0.187296000 0.625000000 0.248130000 0.687295000 0.625000000 0.581545000 0.437941000 0.625000000 0.914878000 0.937940000 0.500000000 0.498130000 0.187296000 0.500000000 0.498130000 0.687295000 0.500000000 0.831545000 0.437941000 0.500000000 0.664878000 0.937940000 0.625000000 0.748130000 0.187296000 0.625000000 0.748130000 0.687295000 0.875000000 0.081544800 0.437941000 0.875000000 0.414878000 0.937940000 0.750000000 0.998130000 0.187296000 0.750000000 0.998130380 0.687295000 0.750000000 0.331545000 0.437941000 0.750000000 0.164878000 0.937940000 0.875000000 0.248130000 0.187296000 0.875000000 0.248130000 0.687295000 0.875000000 0.581545000 0.437941000 0.875000000 0.914878000 0.937940000 0.750000000 0.498130000 0.187296000 0.750000000 0.498130000 0.687295000 0.750000000 0.831545000 0.437941000 0.750000000 0.664878000 0.937940000 0.875000000 0.748130000 0.187296000 0.875000000 0.748130000 0.687295000 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) 0.12500000 0.08412870 0.24990500 0.12500000 0.41746200 0.74990600 1.00000000 0.00077000 0.99984800 1.00000000 0.00076934 0.49984800 1.00000000 0.33412900 0.24990500 1.00000000 0.16746200 0.74990600 0.12500000 0.25076900 0.99984800 0.12500000 0.25076900 0.49984800 0.12500000 0.58412900 0.24990500 0.12500000 0.91746200 0.74990600 1.00000000 0.50076900 0.99984800 1.00000000 0.50076900 0.49984800 1.00000000 0.83412900 0.24990500 1.00000000 0.66746200 0.74990600 0.12500000 0.75076900 0.99984800 0.12500000 0.75076900 0.49984800 0.37500000 0.08412870 0.24990500 0.37500000 0.41746200 0.74990600 0.25000000 0.00077000 0.99984800 0.25000000 0.00076934 0.49984800 0.25000000 0.33412900 0.24990500 0.25000000 0.16746200 0.74990600 0.37500000 0.25076900 0.99984800 0.37500000 0.25076900 0.49984800 0.37500000 0.58412900 0.24990500 0.37500000 0.91746200 0.74990600 0.25000000 0.50076900 0.99984800 0.25000000 0.50076900 0.49984800 0.25000000 0.83412900 0.24990500 0.25000000 0.66746200 0.74990600 0.37500000 0.75076900 0.99984800 0.37500000 0.75076900 0.49984800 0.62500000 0.08412870 0.24990500 0.62500000 0.41746200 0.74990600 0.50000000 0.00077000 0.99984800 0.50000000 0.00076934 0.49984800 0.50000000 0.33412900 0.24990500 0.50000000 0.16746200 0.74990600 0.62500000 0.25076900 0.99984800 0.62500000 0.25076900 0.49984800 0.62500000 0.58412900 0.24990500 0.62500000 0.91746200 0.74990600 0.50000000 0.50076900 0.99984800 0.50000000 0.50076900 0.49984800 0.50000000 0.83412900 0.24990500 0.50000000 0.66746200 0.74990600 0.62500000 0.75076900 0.99984800 0.62500000 0.75076900 0.49984800 0.87500000 0.08412870 0.24990500 0.87500000 0.41746200 0.74990600 0.75000000 0.00077000 0.99984800 0.75000000 0.00076934 0.49984800 0.75000000 0.33412900 0.24990500 0.75000000 0.16746200 0.74990600 0.87500000 0.25076900 0.99984800 0.87500000 0.25076900 0.49984800 0.87500000 0.58412900 0.24990500 0.87500000 0.91746200 0.74990600 0.75000000 0.50076900 0.99984800 0.75000000 0.50076900 0.49984800 0.75000000 0.83412900 0.24990500 0.75000000 0.66746200 0.74990600 0.87500000 0.75076900 0.99984800 0.87500000 0.75076900 0.49984800 0.12500000 0.08154480 0.43794100 0.12500000 0.41487800 0.93794000 0.00000000 0.99813000 0.18729600 0.00000000 0.99813038 0.68729500 0.00000000 0.33154500 0.43794100 0.00000000 0.16487800 0.93794000 0.12500000 0.24813000 0.18729600 0.12500000 0.24813000 0.68729500 0.12500000 0.58154500 0.43794100 0.12500000 0.91487800 0.93794000 0.00000000 0.49813000 0.18729600 0.00000000 0.49813000 0.68729500 0.00000000 0.83154500 0.43794100 0.00000000 0.66487800 0.93794000 0.12500000 0.74813000 0.18729600 0.12500000 0.74813000 0.68729500 0.37500000 0.08154480 0.43794100 0.37500000 0.41487800 0.93794000 0.25000000 0.99813000 0.18729600 0.25000000 0.99813038 0.68729500 0.25000000 0.33154500 0.43794100 0.25000000 0.16487800 0.93794000 0.37500000 0.24813000 0.18729600 0.37500000 0.24813000 0.68729500 0.37500000 0.58154500 0.43794100 0.37500000 0.91487800 0.93794000 0.25000000 0.49813000 0.18729600 0.25000000 0.49813000 0.68729500 0.25000000 0.83154500 0.43794100 0.25000000 0.66487800 0.93794000 0.37500000 0.74813000 0.18729600 0.37500000 0.74813000 0.68729500 0.62500000 0.08154480 0.43794100 0.62500000 0.41487800 0.93794000 0.50000000 0.99813000 0.18729600 0.50000000 0.99813038 0.68729500 0.50000000 0.33154500 0.43794100 0.50000000 0.16487800 0.93794000 0.62500000 0.24813000 0.18729600 0.62500000 0.24813000 0.68729500 0.62500000 0.58154500 0.43794100 0.62500000 0.91487800 0.93794000 0.50000000 0.49813000 0.18729600 0.50000000 0.49813000 0.68729500 0.50000000 0.83154500 0.43794100 0.50000000 0.66487800 0.93794000 0.62500000 0.74813000 0.18729600 0.62500000 0.74813000 0.68729500 0.87500000 0.08154480 0.43794100 0.87500000 0.41487800 0.93794000 0.75000000 0.99813000 0.18729600 0.75000000 0.99813038 0.68729500 0.75000000 0.33154500 0.43794100 0.75000000 0.16487800 0.93794000 0.87500000 0.24813000 0.18729600 0.87500000 0.24813000 0.68729500 0.87500000 0.58154500 0.43794100 0.87500000 0.91487800 0.93794000 0.75000000 0.49813000 0.18729600 0.75000000 0.49813000 0.68729500 0.75000000 0.83154500 0.43794100 0.75000000 0.66487800 0.93794000 0.87500000 0.74813000 0.18729600 0.87500000 0.74813000 0.68729500 position of ions in cartesian coordinates (Angst): 1.54402500 0.89994994 2.52648957 1.54402500 4.46571625 7.58139968 12.35220000 0.00823692 10.10826331 12.35220000 0.00822985 5.05336331 12.35220000 3.57427815 2.52648957 12.35220000 1.79139125 7.58139968 1.54402500 2.68255122 10.10826331 1.54402500 2.68255122 5.05336331 1.54402500 6.24860315 2.52648957 1.54402500 9.81436625 7.58139968 12.35220000 5.35687622 10.10826331 12.35220000 5.35687622 5.05336331 12.35220000 8.92292815 2.52648957 12.35220000 7.14004125 7.58139968 1.54402500 8.03120122 10.10826331 1.54402500 8.03120122 5.05336331 4.63207500 0.89994994 2.52648957 4.63207500 4.46571625 7.58139968 3.08805000 0.00823692 10.10826331 3.08805000 0.00822985 5.05336331 3.08805000 3.57427815 2.52648957 3.08805000 1.79139125 7.58139968 4.63207500 2.68255122 10.10826331 4.63207500 2.68255122 5.05336331 4.63207500 6.24860315 2.52648957 4.63207500 9.81436625 7.58139968 3.08805000 5.35687622 10.10826331 3.08805000 5.35687622 5.05336331 3.08805000 8.92292815 2.52648957 3.08805000 7.14004125 7.58139968 4.63207500 8.03120122 10.10826331 4.63207500 8.03120122 5.05336331 7.72012500 0.89994994 2.52648957 7.72012500 4.46571625 7.58139968 6.17610000 0.00823692 10.10826331 6.17610000 0.00822985 5.05336331 6.17610000 3.57427815 2.52648957 6.17610000 1.79139125 7.58139968 7.72012500 2.68255122 10.10826331 7.72012500 2.68255122 5.05336331 7.72012500 6.24860315 2.52648957 7.72012500 9.81436625 7.58139968 6.17610000 5.35687622 10.10826331 6.17610000 5.35687622 5.05336331 6.17610000 8.92292815 2.52648957 6.17610000 7.14004125 7.58139968 7.72012500 8.03120122 10.10826331 7.72012500 8.03120122 5.05336331 10.80817500 0.89994994 2.52648957 10.80817500 4.46571625 7.58139968 9.26415000 0.00823692 10.10826331 9.26415000 0.00822985 5.05336331 9.26415000 3.57427815 2.52648957 9.26415000 1.79139125 7.58139968 10.80817500 2.68255122 10.10826331 10.80817500 2.68255122 5.05336331 10.80817500 6.24860315 2.52648957 10.80817500 9.81436625 7.58139968 9.26415000 5.35687622 10.10826331 9.26415000 5.35687622 5.05336331 9.26415000 8.92292815 2.52648957 9.26415000 7.14004125 7.58139968 10.80817500 8.03120122 10.10826331 10.80817500 8.03120122 5.05336331 1.54402500 0.87230919 4.42749592 1.54402500 4.43807443 9.48238581 0.00000000 10.67729605 1.89352510 0.00000000 10.67730011 6.94841499 0.00000000 3.54663633 4.42749592 0.00000000 1.76374943 9.48238581 1.54402500 2.65432105 1.89352510 1.54402500 2.65432105 6.94841499 1.54402500 6.22096133 4.42749592 1.54402500 9.78672443 9.48238581 0.00000000 5.32864605 1.89352510 0.00000000 5.32864605 6.94841499 0.00000000 8.89528633 4.42749592 0.00000000 7.11239943 9.48238581 1.54402500 8.00297105 1.89352510 1.54402500 8.00297105 6.94841499 4.63207500 0.87230919 4.42749592 4.63207500 4.43807443 9.48238581 3.08805000 10.67729605 1.89352510 3.08805000 10.67730011 6.94841499 3.08805000 3.54663633 4.42749592 3.08805000 1.76374943 9.48238581 4.63207500 2.65432105 1.89352510 4.63207500 2.65432105 6.94841499 4.63207500 6.22096133 4.42749592 4.63207500 9.78672443 9.48238581 3.08805000 5.32864605 1.89352510 3.08805000 5.32864605 6.94841499 3.08805000 8.89528633 4.42749592 3.08805000 7.11239943 9.48238581 4.63207500 8.00297105 1.89352510 4.63207500 8.00297105 6.94841499 7.72012500 0.87230919 4.42749592 7.72012500 4.43807443 9.48238581 6.17610000 10.67729605 1.89352510 6.17610000 10.67730011 6.94841499 6.17610000 3.54663633 4.42749592 6.17610000 1.76374943 9.48238581 7.72012500 2.65432105 1.89352510 7.72012500 2.65432105 6.94841499 7.72012500 6.22096133 4.42749592 7.72012500 9.78672443 9.48238581 6.17610000 5.32864605 1.89352510 6.17610000 5.32864605 6.94841499 6.17610000 8.89528633 4.42749592 6.17610000 7.11239943 9.48238581 7.72012500 8.00297105 1.89352510 7.72012500 8.00297105 6.94841499 10.80817500 0.87230919 4.42749592 10.80817500 4.43807443 9.48238581 9.26415000 10.67729605 1.89352510 9.26415000 10.67730011 6.94841499 9.26415000 3.54663633 4.42749592 9.26415000 1.76374943 9.48238581 10.80817500 2.65432105 1.89352510 10.80817500 2.65432105 6.94841499 10.80817500 6.22096133 4.42749592 10.80817500 9.78672443 9.48238581 9.26415000 5.32864605 1.89352510 9.26415000 5.32864605 6.94841499 9.26415000 8.89528633 4.42749592 9.26415000 7.11239943 9.48238581 10.80817500 8.00297105 1.89352510 10.80817500 8.00297105 6.94841499 -------------------------------------------------------------------------------------------------------- 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 1.1183: real time 1.1189 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 10028 (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 0.0757: real time 0.0757 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.1569: real time 0.1570 SETDIJ: cpu time 0.0808: real time 0.0809 EDDAV: cpu time 87.8874: real time 87.9334 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 2.1962: real time 2.1975 MIXING: cpu time 0.0609: real time 0.0610 -------------------------------------------- LOOP: cpu time 90.3876: real time 90.4352 eigenvalue-minimisations : 10526 total energy-change (2. order) :-0.9533551E+03 (-0.1195894E+03) number of electron 512.0000008 magnetization augmentation part -8.0519096 magnetization Broyden mixing: rms(total) = 0.22810E+01 rms(broyden)= 0.22807E+01 rms(prec ) = 0.23239E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.20313892 -Hartree energ DENC = -2058.13758739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.01469381 PAW double counting = 85687.22241117 -84608.53957645 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1103.74830476 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.35509547 eV energy without entropy = -953.35509547 energy(sigma->0) = -953.35509547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- POTLOK: cpu time 0.1274: real time 0.1275 SETDIJ: cpu time 0.0822: real time 0.0823 EDDAV: cpu time 92.6177: real time 92.6165 DOS: cpu time 0.0056: real time 0.0056 CHARGE: cpu time 2.2409: real time 2.2409 MIXING: cpu time 0.0471: real time 0.0472 -------------------------------------------- LOOP: cpu time 95.1209: real time 95.1199 eigenvalue-minimisations : 10655 total energy-change (2. order) :-0.1082550E+02 (-0.1227304E+02) number of electron 512.0000008 magnetization augmentation part -7.7958273 magnetization Broyden mixing: rms(total) = 0.16878E+01 rms(broyden)= 0.16877E+01 rms(prec ) = 0.17098E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7798 1.7798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.20313892 -Hartree energ DENC = -2040.01305293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.75864555 PAW double counting = 80786.54677842 -79707.73545929 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1075.92582977 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.18059985 eV energy without entropy = -964.18059985 energy(sigma->0) = -964.18059985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- POTLOK: cpu time 0.1215: real time 0.1215 SETDIJ: cpu time 0.0822: real time 0.0824 EDDAV: cpu time 92.2719: real time 92.2825 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 2.2286: real time 2.2288 MIXING: cpu time 0.0227: real time 0.0228 -------------------------------------------- LOOP: cpu time 94.7322: real time 94.7432 eigenvalue-minimisations : 10598 total energy-change (2. order) : 0.4313741E+00 (-0.3795297E+00) number of electron 512.0000008 magnetization augmentation part -7.9035768 magnetization Broyden mixing: rms(total) = 0.52958E+00 rms(broyden)= 0.52958E+00 rms(prec ) = 0.53094E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7276 0.9851 2.4701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.20313892 -Hartree energ DENC = -2062.78413598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.44194805 PAW double counting = 70525.93526590 -69447.57001777 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1097.89105542 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.74922576 eV energy without entropy = -963.74922576 energy(sigma->0) = -963.74922576 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- POTLOK: cpu time 0.1148: real time 0.1149 SETDIJ: cpu time 0.0748: real time 0.0749 EDDAV: cpu time 94.6395: real time 94.7406 DOS: cpu time 0.0057: real time 0.0058 CHARGE: cpu time 2.3579: real time 2.3592 MIXING: cpu time 0.0523: real time 0.0523 -------------------------------------------- LOOP: cpu time 97.2450: real time 97.3476 eigenvalue-minimisations : 10912 total energy-change (2. order) :-0.5896671E-01 (-0.5879773E-01) number of electron 512.0000008 magnetization augmentation part -7.9154294 magnetization Broyden mixing: rms(total) = 0.10503E+00 rms(broyden)= 0.10502E+00 rms(prec ) = 0.11890E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6146 2.5068 0.9946 1.3426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.20313892 -Hartree energ DENC = -2062.55770810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.42071121 PAW double counting = 66239.95298213 -65161.75867717 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1097.79784085 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.80819247 eV energy without entropy = -963.80819247 energy(sigma->0) = -963.80819247 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- POTLOK: cpu time 0.1311: real time 0.1314 SETDIJ: cpu time 0.0841: real time 0.0842 EDDAV: cpu time 91.4374: real time 91.4474 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 2.3496: real time 2.3508 MIXING: cpu time 0.0302: real time 0.0303 -------------------------------------------- LOOP: cpu time 94.0377: real time 94.0494 eigenvalue-minimisations : 10519 total energy-change (2. order) : 0.2190837E-01 (-0.8008278E-02) number of electron 512.0000008 magnetization augmentation part -7.8791644 magnetization Broyden mixing: rms(total) = 0.34894E-01 rms(broyden)= 0.34887E-01 rms(prec ) = 0.37202E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6072 2.5653 0.9739 1.4448 1.4448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.20313892 -Hartree energ DENC = -2057.93348937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.06608066 PAW double counting = 65935.64898210 -64857.44515169 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1093.54063559 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.78628409 eV energy without entropy = -963.78628409 energy(sigma->0) = -963.78628409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.1340: real time 0.1342 SETDIJ: cpu time 0.0810: real time 0.0810 EDDAV: cpu time 91.2296: real time 91.2347 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 2.3508: real time 2.3513 MIXING: cpu time 0.0599: real time 0.0601 -------------------------------------------- LOOP: cpu time 93.8607: real time 93.8669 eigenvalue-minimisations : 10472 total energy-change (2. order) :-0.2380300E-04 (-0.1129690E-02) number of electron 512.0000008 magnetization augmentation part -7.8831193 magnetization Broyden mixing: rms(total) = 0.10557E-01 rms(broyden)= 0.10555E-01 rms(prec ) = 0.11426E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5562 2.5623 1.0453 1.0453 1.5641 1.5641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.20313892 -Hartree energ DENC = -2058.91433540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.13931802 PAW double counting = 65859.01565044 -64780.81289669 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.44929711 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.78630789 eV energy without entropy = -963.78630789 energy(sigma->0) = -963.78630789 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.1303: real time 0.1305 SETDIJ: cpu time 0.0813: real time 0.0815 EDDAV: cpu time 92.5983: real time 92.6166 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 2.3185: real time 2.3188 MIXING: cpu time 0.0498: real time 0.0498 -------------------------------------------- LOOP: cpu time 95.1837: real time 95.2026 eigenvalue-minimisations : 10679 total energy-change (2. order) : 0.4307635E-04 (-0.1156104E-03) number of electron 512.0000008 magnetization augmentation part -7.8829333 magnetization Broyden mixing: rms(total) = 0.28062E-02 rms(broyden)= 0.28053E-02 rms(prec ) = 0.30858E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4865 2.5641 1.6569 1.6569 0.9391 1.0511 1.0511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.20313892 -Hartree energ DENC = -2058.79793935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.13187565 PAW double counting = 65884.12750342 -64805.92026656 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.33590340 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.78626482 eV energy without entropy = -963.78626482 energy(sigma->0) = -963.78626482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.1343: real time 0.1344 SETDIJ: cpu time 0.0839: real time 0.0838 EDDAV: cpu time 92.5657: real time 92.5662 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 2.3591: real time 2.3582 MIXING: cpu time 0.0344: real time 0.0345 -------------------------------------------- LOOP: cpu time 95.1828: real time 95.1823 eigenvalue-minimisations : 10632 total energy-change (2. order) :-0.5331253E-07 (-0.9042668E-05) number of electron 512.0000008 magnetization augmentation part -7.8827267 magnetization Broyden mixing: rms(total) = 0.15103E-02 rms(broyden)= 0.15102E-02 rms(prec ) = 0.16277E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4458 2.5526 1.6966 1.6966 0.9866 0.9866 1.1007 1.1007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.20313892 -Hartree energ DENC = -2058.77568934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.13051857 PAW double counting = 65889.24223316 -64811.03400023 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.31401435 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.78626487 eV energy without entropy = -963.78626487 energy(sigma->0) = -963.78626487 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.1585: real time 0.1588 SETDIJ: cpu time 0.0837: real time 0.0838 EDDAV: cpu time 92.8229: real time 92.8360 DOS: cpu time 0.0056: real time 0.0056 CHARGE: cpu time 2.3901: real time 2.3895 MIXING: cpu time 0.0741: real time 0.0742 -------------------------------------------- LOOP: cpu time 95.5349: real time 95.5478 eigenvalue-minimisations : 10608 total energy-change (2. order) : 0.2442744E-07 (-0.2323052E-05) number of electron 512.0000008 magnetization augmentation part -7.8823814 magnetization Broyden mixing: rms(total) = 0.68314E-03 rms(broyden)= 0.68296E-03 rms(prec ) = 0.71631E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4574 2.5473 1.9028 1.9028 0.9671 1.1360 1.0948 1.0542 1.0542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.20313892 -Hartree energ DENC = -2058.74163314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.12832542 PAW double counting = 65897.12807009 -64818.91884027 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.28115442 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.78626485 eV energy without entropy = -963.78626485 energy(sigma->0) = -963.78626485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.1488: real time 0.1489 SETDIJ: cpu time 0.0825: real time 0.0826 EDDAV: cpu time 96.6026: real time 96.6033 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 2.3439: real time 2.3440 MIXING: cpu time 0.0691: real time 0.0692 -------------------------------------------- LOOP: cpu time 99.2525: real time 99.2534 eigenvalue-minimisations : 11134 total energy-change (2. order) : 0.3980692E-06 (-0.1818063E-06) number of electron 512.0000008 magnetization augmentation part -7.8824161 magnetization Broyden mixing: rms(total) = 0.24287E-03 rms(broyden)= 0.24286E-03 rms(prec ) = 0.25466E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4678 2.5380 2.5380 1.5971 1.5971 1.0298 1.0298 0.9669 0.9669 0.9467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.20313892 -Hartree energ DENC = -2058.74125105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.12860766 PAW double counting = 65901.16058582 -64822.95079682 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.27993133 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.78626445 eV energy without entropy = -963.78626445 energy(sigma->0) = -963.78626445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.1365: real time 0.1365 SETDIJ: cpu time 0.0829: real time 0.0830 EDDAV: cpu time 90.3312: real time 90.3461 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 2.3788: real time 2.3785 MIXING: cpu time 0.0688: real time 0.0687 -------------------------------------------- LOOP: cpu time 93.0037: real time 93.0183 eigenvalue-minimisations : 10271 total energy-change (2. order) :-0.4406343E-07 (-0.4613794E-07) number of electron 512.0000008 magnetization augmentation part -7.8823354 magnetization Broyden mixing: rms(total) = 0.80683E-04 rms(broyden)= 0.80660E-04 rms(prec ) = 0.87868E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4667 2.6561 2.5611 1.6219 1.6219 1.1669 1.1669 0.9581 0.9581 0.9782 0.9782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.20313892 -Hartree energ DENC = -2058.72940695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.12788136 PAW double counting = 65903.15088966 -64824.94081062 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.26852344 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.78626449 eV energy without entropy = -963.78626449 energy(sigma->0) = -963.78626449 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.1418: real time 0.1419 SETDIJ: cpu time 0.0829: real time 0.0828 EDDAV: cpu time 90.6708: real time 90.6823 DOS: cpu time 0.0054: real time 0.0055 CHARGE: cpu time 2.3400: real time 2.3402 MIXING: cpu time 0.0787: real time 0.0787 -------------------------------------------- LOOP: cpu time 93.3196: real time 93.3314 eigenvalue-minimisations : 10312 total energy-change (2. order) : 0.1025196E-06 (-0.3494796E-08) number of electron 512.0000008 magnetization augmentation part -7.8823516 magnetization Broyden mixing: rms(total) = 0.42033E-04 rms(broyden)= 0.42032E-04 rms(prec ) = 0.44729E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4761 2.5976 2.4643 2.1681 1.5286 1.5286 1.0115 1.0115 1.1422 0.9857 0.9472 0.8522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.20313892 -Hartree energ DENC = -2058.73373792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.12824817 PAW double counting = 65903.17749748 -64824.96743027 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.27249953 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.78626439 eV energy without entropy = -963.78626439 energy(sigma->0) = -963.78626439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.1286: real time 0.1288 SETDIJ: cpu time 0.0835: real time 0.0836 EDDAV: cpu time 90.1767: real time 90.2329 DOS: cpu time 0.0100: real time 0.0100 CHARGE: cpu time 2.9007: real time 2.9075 MIXING: cpu time 0.0789: real time 0.0793 -------------------------------------------- LOOP: cpu time 93.3784: real time 93.4421 eigenvalue-minimisations : 10165 total energy-change (2. order) : 0.9999212E-08 (-0.8740377E-09) number of electron 512.0000008 magnetization augmentation part -7.8823614 magnetization Broyden mixing: rms(total) = 0.10077E-04 rms(broyden)= 0.10073E-04 rms(prec ) = 0.11675E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4704 2.5740 2.5205 1.9506 1.9506 1.4058 1.4058 1.0072 1.0072 1.0018 1.0018 0.9954 0.8243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.20313892 -Hartree energ DENC = -2058.73475339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.12833082 PAW double counting = 65903.02041373 -64824.81038131 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.27346714 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.78626438 eV energy without entropy = -963.78626438 energy(sigma->0) = -963.78626438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.1325: real time 0.1326 SETDIJ: cpu time 0.1574: real time 0.1582 EDDAV: cpu time 84.4645: real time 84.5092 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 2.3888: real time 2.3872 MIXING: cpu time 0.0681: real time 0.0681 -------------------------------------------- LOOP: cpu time 87.2168: real time 87.2609 eigenvalue-minimisations : 9374 total energy-change (2. order) :-0.2354454E-07 (-0.5367511E-09) number of electron 512.0000008 magnetization augmentation part -7.8823495 magnetization Broyden mixing: rms(total) = 0.11090E-04 rms(broyden)= 0.11088E-04 rms(prec ) = 0.12859E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4722 2.6030 2.6030 2.3732 1.7901 1.4779 1.4779 1.0133 1.0133 1.0898 1.0898 0.9547 0.8829 0.7704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.20313892 -Hartree energ DENC = -2058.73337743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.12822811 PAW double counting = 65903.00865175 -64824.79861542 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.27218997 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.78626440 eV energy without entropy = -963.78626440 energy(sigma->0) = -963.78626440 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 0.1413: real time 0.1415 SETDIJ: cpu time 0.0832: real time 0.0832 EDDAV: cpu time 58.8601: real time 58.8709 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 2.3540: real time 2.3537 MIXING: cpu time 0.0786: real time 0.0786 -------------------------------------------- LOOP: cpu time 61.5225: real time 61.5331 eigenvalue-minimisations : 5800 total energy-change (2. order) : 0.1598664E-07 (-0.7371887E-10) number of electron 512.0000008 magnetization augmentation part -7.8823518 magnetization Broyden mixing: rms(total) = 0.43365E-05 rms(broyden)= 0.43365E-05 rms(prec ) = 0.49999E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4596 2.7935 2.5495 2.4634 1.7180 1.7180 1.2419 1.2419 1.0171 1.0171 1.0397 1.0166 0.9329 0.8424 0.8424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.20313892 -Hartree energ DENC = -2058.73397314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.12827720 PAW double counting = 65903.02135974 -64824.81132591 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.27273910 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.78626439 eV energy without entropy = -963.78626439 energy(sigma->0) = -963.78626439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- POTLOK: cpu time 0.1376: real time 0.1376 SETDIJ: cpu time 0.0811: real time 0.0813 EDDAV: cpu time 58.4144: real time 58.4346 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 2.3933: real time 2.3946 MIXING: cpu time 0.0832: real time 0.0834 -------------------------------------------- LOOP: cpu time 61.1150: real time 61.1370 eigenvalue-minimisations : 5719 total energy-change (2. order) : 0.7919425E-08 (-0.5470643E-10) number of electron 512.0000008 magnetization augmentation part -7.8823550 magnetization Broyden mixing: rms(total) = 0.17495E-05 rms(broyden)= 0.17481E-05 rms(prec ) = 0.19229E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4501 2.8730 2.5203 2.5203 1.7283 1.7283 1.4131 1.4131 1.0226 1.0226 0.9753 0.9753 0.9950 0.7908 0.8871 0.8871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.20313892 -Hartree energ DENC = -2058.73423542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.12829824 PAW double counting = 65903.02485174 -64824.81481810 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.27298054 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.78626438 eV energy without entropy = -963.78626438 energy(sigma->0) = -963.78626438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- POTLOK: cpu time 0.1471: real time 0.1473 SETDIJ: cpu time 0.0800: real time 0.0799 EDDAV: cpu time 57.9094: real time 57.9473 DOS: cpu time 0.0055: real time 0.0055 -------------------------------------------- LOOP: cpu time 58.1420: real time 58.1800 eigenvalue-minimisations : 5655 total energy-change (2. order) :-0.2735305E-09 (-0.8988801E-11) number of electron 512.0000008 magnetization augmentation part -7.8823550 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.20313892 -Hartree energ DENC = -2058.73419288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.12829484 PAW double counting = 65903.02265881 -64824.81262522 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.27294145 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.78626438 eV energy without entropy = -963.78626438 energy(sigma->0) = -963.78626438 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.6991 (the norm of the test charge is 1.0000) 1 -80.5184 2 -80.5184 3 -80.4761 4 -80.4759 5 -80.5184 6 -80.5184 7 -80.4761 8 -80.4759 9 -80.5184 10 -80.5184 11 -80.4761 12 -80.4759 13 -80.5184 14 -80.5184 15 -80.4761 16 -80.4759 17 -80.5184 18 -80.5184 19 -80.4761 20 -80.4759 21 -80.5184 22 -80.5184 23 -80.4761 24 -80.4759 25 -80.5184 26 -80.5184 27 -80.4761 28 -80.4759 29 -80.5184 30 -80.5184 31 -80.4761 32 -80.4759 33 -80.5184 34 -80.5184 35 -80.4761 36 -80.4759 37 -80.5184 38 -80.5184 39 -80.4761 40 -80.4759 41 -80.5184 42 -80.5184 43 -80.4761 44 -80.4759 45 -80.5184 46 -80.5184 47 -80.4761 48 -80.4759 49 -80.5184 50 -80.5184 51 -80.4761 52 -80.4759 53 -80.5184 54 -80.5184 55 -80.4761 56 -80.4759 57 -80.5184 58 -80.5184 59 -80.4761 60 -80.4759 61 -80.5184 62 -80.5184 63 -80.4761 64 -80.4759 65 -44.9021 66 -44.9022 67 -44.9635 68 -44.9634 69 -44.9021 70 -44.9022 71 -44.9635 72 -44.9634 73 -44.9021 74 -44.9022 75 -44.9635 76 -44.9634 77 -44.9021 78 -44.9022 79 -44.9635 80 -44.9634 81 -44.9021 82 -44.9022 83 -44.9635 84 -44.9634 85 -44.9021 86 -44.9022 87 -44.9635 88 -44.9634 89 -44.9021 90 -44.9022 91 -44.9635 92 -44.9634 93 -44.9021 94 -44.9022 95 -44.9635 96 -44.9634 97 -44.9021 98 -44.9022 99 -44.9635 100 -44.9634 101 -44.9021 102 -44.9022 103 -44.9635 104 -44.9634 105 -44.9021 106 -44.9022 107 -44.9635 108 -44.9634 109 -44.9021 110 -44.9022 111 -44.9635 112 -44.9634 113 -44.9021 114 -44.9022 115 -44.9635 116 -44.9634 117 -44.9021 118 -44.9022 119 -44.9635 120 -44.9634 121 -44.9021 122 -44.9022 123 -44.9635 124 -44.9634 125 -44.9021 126 -44.9022 127 -44.9635 128 -44.9634 E-fermi : 9.0738 XC(G=0): -11.3153 alpha+bet :-16.2924 Fermi energy: 9.0737836731 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -7.3382 2.00000 2 -6.5399 2.00000 3 -6.5399 2.00000 4 -6.2803 2.00000 5 -6.2803 2.00000 6 -6.1700 2.00000 7 -6.1338 2.00000 8 -5.5221 2.00000 9 -5.5221 2.00000 10 -5.5221 2.00000 11 -5.5221 2.00000 12 -5.4029 2.00000 13 -5.4029 2.00000 14 -5.3622 2.00000 15 -5.3622 2.00000 16 -5.1571 2.00000 17 -5.1571 2.00000 18 -5.1136 2.00000 19 -5.1135 2.00000 20 -4.4511 2.00000 21 -4.4511 2.00000 22 -4.4510 2.00000 23 -4.4510 2.00000 24 -4.3996 2.00000 25 -4.3996 2.00000 26 -4.3996 2.00000 27 -4.3996 2.00000 28 -4.3563 2.00000 29 -4.3563 2.00000 30 -3.9537 2.00000 31 -3.9535 2.00000 32 -3.9535 2.00000 33 -3.8071 2.00000 34 -3.4426 2.00000 35 -3.4426 2.00000 36 -3.4200 2.00000 37 -3.4200 2.00000 38 -3.4197 2.00000 39 -3.3781 2.00000 40 -3.3781 2.00000 41 -3.2890 2.00000 42 -3.2890 2.00000 43 -3.1733 2.00000 44 -3.1733 2.00000 45 -3.1725 2.00000 46 -3.1564 2.00000 47 -3.1564 2.00000 48 -2.9630 2.00000 49 -2.9630 2.00000 50 -2.9022 2.00000 51 -2.9022 2.00000 52 -2.7443 2.00000 53 -2.7443 2.00000 54 -2.4735 2.00000 55 -2.4735 2.00000 56 -2.4735 2.00000 57 -2.4735 2.00000 58 -2.4445 2.00000 59 -2.4433 2.00000 60 -2.4433 2.00000 61 -2.4378 2.00000 62 -2.4378 2.00000 63 -2.1383 2.00000 64 -2.1383 2.00000 65 -0.4854 2.00000 66 -0.4328 2.00000 67 -0.4236 2.00000 68 -0.4235 2.00000 69 -0.1243 2.00000 70 -0.1243 2.00000 71 -0.1156 2.00000 72 0.2069 2.00000 73 0.2069 2.00000 74 0.2189 2.00000 75 0.2189 2.00000 76 0.4195 2.00000 77 0.4195 2.00000 78 0.5257 2.00000 79 0.5257 2.00000 80 0.8451 2.00000 81 0.8451 2.00000 82 0.8451 2.00000 83 0.8451 2.00000 84 0.8481 2.00000 85 0.8481 2.00000 86 0.9684 2.00000 87 0.9684 2.00000 88 1.0743 2.00000 89 1.0743 2.00000 90 1.0769 2.00000 91 1.2460 2.00000 92 1.2460 2.00000 93 1.2643 2.00000 94 1.2643 2.00000 95 1.4836 2.00000 96 1.4836 2.00000 97 1.4848 2.00000 98 1.6424 2.00000 99 1.6424 2.00000 100 1.8243 2.00000 101 1.8243 2.00000 102 1.8243 2.00000 103 1.8243 2.00000 104 2.2105 2.00000 105 2.2105 2.00000 106 2.2105 2.00000 107 2.2105 2.00000 108 2.2118 2.00000 109 2.2119 2.00000 110 2.2980 2.00000 111 2.2980 2.00000 112 2.5036 2.00000 113 2.5036 2.00000 114 2.6401 2.00000 115 2.6401 2.00000 116 2.6401 2.00000 117 2.6401 2.00000 118 2.7826 2.00000 119 2.7826 2.00000 120 2.7955 2.00000 121 2.7955 2.00000 122 2.9630 2.00000 123 2.9630 2.00000 124 3.1807 2.00000 125 3.1807 2.00000 126 3.2081 2.00000 127 3.2081 2.00000 128 3.2091 2.00000 129 3.4798 2.00000 130 3.4798 2.00000 131 3.4916 2.00000 132 3.4916 2.00000 133 3.5031 2.00000 134 3.5032 2.00000 135 3.5773 2.00000 136 3.5773 2.00000 137 3.5773 2.00000 138 3.5773 2.00000 139 3.6009 2.00000 140 3.6009 2.00000 141 3.6236 2.00000 142 3.6236 2.00000 143 3.7087 2.00000 144 3.7482 2.00000 145 3.8934 2.00000 146 3.8934 2.00000 147 4.0096 2.00000 148 4.0096 2.00000 149 4.0117 2.00000 150 4.0978 2.00000 151 4.0978 2.00000 152 4.3993 2.00000 153 4.3993 2.00000 154 4.4465 2.00000 155 4.4465 2.00000 156 4.5267 2.00000 157 4.5267 2.00000 158 4.5268 2.00000 159 4.5268 2.00000 160 4.7901 2.00000 161 4.7901 2.00000 162 4.8382 2.00000 163 4.8460 2.00000 164 4.8460 2.00000 165 4.8623 2.00000 166 4.8623 2.00000 167 4.8623 2.00000 168 4.8623 2.00000 169 4.9364 2.00000 170 4.9364 2.00000 171 4.9918 2.00000 172 4.9918 2.00000 173 5.0226 2.00000 174 5.0226 2.00000 175 5.1441 2.00000 176 5.1441 2.00000 177 5.3146 2.00000 178 5.3146 2.00000 179 5.3653 2.00000 180 5.3653 2.00000 181 5.3654 2.00000 182 5.3654 2.00000 183 5.4338 2.00000 184 5.4338 2.00000 185 5.4475 2.00000 186 5.4475 2.00000 187 5.4475 2.00000 188 5.4475 2.00000 189 5.5031 2.00000 190 5.5031 2.00000 191 5.5091 2.00000 192 5.5091 2.00000 193 5.6366 2.00000 194 5.6366 2.00000 195 5.6828 2.00000 196 5.6828 2.00000 197 5.6988 2.00000 198 5.7009 2.00000 199 5.7009 2.00000 200 5.7244 2.00000 201 5.7244 2.00000 202 5.7295 2.00000 203 5.7569 2.00000 204 5.7569 2.00000 205 5.7569 2.00000 206 5.7569 2.00000 207 5.8671 2.00000 208 5.8961 2.00000 209 5.8961 2.00000 210 5.9431 2.00000 211 5.9431 2.00000 212 5.9624 2.00000 213 5.9624 2.00000 214 6.1148 2.00000 215 6.1148 2.00000 216 6.1189 2.00000 217 6.1189 2.00000 218 6.3581 2.00000 219 6.3581 2.00000 220 6.4151 2.00000 221 6.4151 2.00000 222 6.4649 2.00000 223 6.4649 2.00000 224 6.4926 2.00000 225 6.4926 2.00000 226 6.4959 2.00000 227 6.4959 2.00000 228 6.4959 2.00000 229 6.4959 2.00000 230 6.5072 2.00000 231 6.7474 2.00000 232 6.7474 2.00000 233 6.8324 2.00000 234 6.8324 2.00000 235 6.8324 2.00000 236 6.8324 2.00000 237 6.8743 2.00000 238 6.8763 2.00000 239 6.9611 2.00000 240 6.9744 2.00000 241 6.9744 2.00000 242 7.2041 2.00000 243 7.2041 2.00000 244 7.2470 2.00000 245 7.2470 2.00000 246 7.3384 2.00000 247 7.3408 2.00000 248 7.5128 2.00000 249 7.5155 2.00000 250 7.5360 2.00000 251 7.5361 2.00000 252 7.5803 2.00000 253 7.5803 2.00000 254 7.9784 2.00000 255 8.0951 2.00000 256 8.1434 2.00000 257 10.2974 0.00000 258 10.2977 0.00000 259 10.2977 0.00000 260 10.4200 0.00000 261 10.4200 0.00000 262 10.4239 0.00000 263 11.7216 0.00000 264 11.7216 0.00000 265 11.7572 0.00000 266 11.7572 0.00000 267 11.8369 0.00000 268 11.8369 0.00000 269 11.9999 0.00000 270 11.9999 0.00000 271 11.9999 0.00000 272 11.9999 0.00000 273 12.1678 0.00000 274 12.1678 0.00000 275 12.2682 0.00000 276 12.2682 0.00000 277 12.2718 0.00000 278 12.3131 0.00000 279 12.3131 0.00000 280 12.3132 0.00000 281 12.3132 0.00000 282 12.3547 0.00000 283 12.3547 0.00000 284 12.5707 0.00000 285 12.5707 0.00000 286 12.7641 0.00000 287 12.7641 0.00000 288 12.7666 0.00000 289 12.8747 0.00000 290 12.8747 0.00000 291 12.9698 0.00000 292 12.9698 0.00000 293 13.0813 0.00000 294 13.1088 0.00000 295 13.1088 0.00000 296 13.1735 0.00000 297 13.1735 0.00000 298 13.3046 0.00000 299 13.3046 0.00000 300 13.3047 0.00000 301 13.3047 0.00000 302 13.3309 0.00000 303 13.3309 0.00000 304 13.3338 0.00000 305 13.5866 0.00000 306 13.5866 0.00000 307 13.6613 0.00000 308 13.6664 0.00000 309 13.6664 0.00000 310 13.6681 0.00000 311 13.6681 0.00000 312 13.8193 0.00000 313 13.8193 0.00000 314 13.8299 0.00000 315 13.8793 0.00000 316 13.8793 0.00000 317 13.8793 0.00000 318 13.8793 0.00000 319 14.1652 0.00000 320 14.1652 0.00000 321 14.2538 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -7.2483 2.00000 2 -6.9804 2.00000 3 -6.1940 2.00000 4 -6.1940 2.00000 5 -6.0831 2.00000 6 -6.0465 2.00000 7 -5.9380 2.00000 8 -5.9380 2.00000 9 -5.9380 2.00000 10 -5.8248 2.00000 11 -5.7868 2.00000 12 -5.1960 2.00000 13 -5.0754 2.00000 14 -5.0754 2.00000 15 -5.0312 2.00000 16 -5.0312 2.00000 17 -4.9703 2.00000 18 -4.9703 2.00000 19 -4.8346 2.00000 20 -4.8346 2.00000 21 -4.8342 2.00000 22 -4.7886 2.00000 23 -4.7882 2.00000 24 -4.7882 2.00000 25 -4.3492 2.00000 26 -4.3492 2.00000 27 -4.1542 2.00000 28 -4.1003 2.00000 29 -3.9690 2.00000 30 -3.9690 2.00000 31 -3.9047 2.00000 32 -3.9047 2.00000 33 -3.8760 2.00000 34 -3.7312 2.00000 35 -3.6481 2.00000 36 -3.5273 2.00000 37 -3.5273 2.00000 38 -3.5096 2.00000 39 -3.5083 2.00000 40 -3.4108 2.00000 41 -3.4108 2.00000 42 -3.3528 2.00000 43 -3.1639 2.00000 44 -3.1140 2.00000 45 -2.9527 2.00000 46 -2.9164 2.00000 47 -2.8994 2.00000 48 -2.8994 2.00000 49 -2.8762 2.00000 50 -2.8120 2.00000 51 -2.7204 2.00000 52 -2.7204 2.00000 53 -2.7202 2.00000 54 -2.7143 2.00000 55 -2.7102 2.00000 56 -2.6220 2.00000 57 -2.4198 2.00000 58 -2.3788 2.00000 59 -2.3616 2.00000 60 -2.3399 2.00000 61 -2.3399 2.00000 62 -2.3076 2.00000 63 -2.2851 2.00000 64 -2.2851 2.00000 65 -0.4029 2.00000 66 -0.3530 2.00000 67 -0.1613 2.00000 68 -0.1234 2.00000 69 -0.0962 2.00000 70 -0.0962 2.00000 71 -0.0360 2.00000 72 0.1929 2.00000 73 0.2267 2.00000 74 0.2267 2.00000 75 0.4155 2.00000 76 0.4257 2.00000 77 0.4878 2.00000 78 0.4878 2.00000 79 0.5494 2.00000 80 0.5494 2.00000 81 0.6711 2.00000 82 0.6714 2.00000 83 0.6714 2.00000 84 0.8092 2.00000 85 0.8312 2.00000 86 0.8390 2.00000 87 0.9340 2.00000 88 0.9340 2.00000 89 0.9665 2.00000 90 0.9700 2.00000 91 0.9700 2.00000 92 1.0291 2.00000 93 1.1485 2.00000 94 1.3487 2.00000 95 1.3487 2.00000 96 1.3514 2.00000 97 1.5093 2.00000 98 1.5147 2.00000 99 1.6645 2.00000 100 1.8002 2.00000 101 1.8727 2.00000 102 1.9460 2.00000 103 1.9883 2.00000 104 1.9950 2.00000 105 2.0383 2.00000 106 2.0383 2.00000 107 2.2266 2.00000 108 2.4069 2.00000 109 2.4342 2.00000 110 2.4342 2.00000 111 2.5309 2.00000 112 2.6374 2.00000 113 2.6374 2.00000 114 2.6462 2.00000 115 2.7992 2.00000 116 2.7992 2.00000 117 2.8268 2.00000 118 2.8269 2.00000 119 2.8726 2.00000 120 2.8884 2.00000 121 2.8884 2.00000 122 2.8978 2.00000 123 2.8978 2.00000 124 3.0560 2.00000 125 3.0560 2.00000 126 3.0722 2.00000 127 3.1058 2.00000 128 3.1155 2.00000 129 3.1427 2.00000 130 3.1427 2.00000 131 3.2646 2.00000 132 3.4232 2.00000 133 3.4233 2.00000 134 3.4233 2.00000 135 3.6532 2.00000 136 3.7284 2.00000 137 3.7324 2.00000 138 3.7376 2.00000 139 3.7469 2.00000 140 3.7659 2.00000 141 3.7786 2.00000 142 3.8007 2.00000 143 3.8136 2.00000 144 3.8451 2.00000 145 3.9404 2.00000 146 4.1191 2.00000 147 4.1498 2.00000 148 4.1498 2.00000 149 4.1517 2.00000 150 4.1945 2.00000 151 4.2373 2.00000 152 4.2592 2.00000 153 4.3320 2.00000 154 4.3838 2.00000 155 4.3838 2.00000 156 4.5519 2.00000 157 4.5519 2.00000 158 4.6341 2.00000 159 4.6341 2.00000 160 4.6912 2.00000 161 4.6978 2.00000 162 4.6978 2.00000 163 4.7676 2.00000 164 4.7676 2.00000 165 4.7876 2.00000 166 4.7876 2.00000 167 4.9039 2.00000 168 5.0445 2.00000 169 5.0445 2.00000 170 5.1105 2.00000 171 5.1726 2.00000 172 5.2034 2.00000 173 5.2051 2.00000 174 5.2051 2.00000 175 5.2054 2.00000 176 5.2054 2.00000 177 5.2251 2.00000 178 5.2251 2.00000 179 5.2300 2.00000 180 5.2304 2.00000 181 5.2334 2.00000 182 5.2962 2.00000 183 5.3051 2.00000 184 5.3051 2.00000 185 5.3127 2.00000 186 5.3947 2.00000 187 5.3994 2.00000 188 5.4414 2.00000 189 5.5243 2.00000 190 5.5263 2.00000 191 5.5263 2.00000 192 5.5433 2.00000 193 5.5433 2.00000 194 5.5946 2.00000 195 5.5991 2.00000 196 5.5991 2.00000 197 5.6387 2.00000 198 5.6387 2.00000 199 5.6390 2.00000 200 5.6391 2.00000 201 5.7275 2.00000 202 5.7994 2.00000 203 5.8589 2.00000 204 5.8909 2.00000 205 5.8909 2.00000 206 5.9474 2.00000 207 5.9474 2.00000 208 5.9628 2.00000 209 5.9629 2.00000 210 6.0089 2.00000 211 6.0089 2.00000 212 6.0154 2.00000 213 6.0885 2.00000 214 6.1613 2.00000 215 6.1699 2.00000 216 6.2448 2.00000 217 6.2598 2.00000 218 6.2598 2.00000 219 6.3388 2.00000 220 6.3781 2.00000 221 6.4127 2.00000 222 6.4213 2.00000 223 6.4295 2.00000 224 6.4581 2.00000 225 6.4581 2.00000 226 6.4961 2.00000 227 6.4961 2.00000 228 6.5171 2.00000 229 6.5200 2.00000 230 6.5260 2.00000 231 6.5260 2.00000 232 6.5889 2.00000 233 6.6042 2.00000 234 6.6541 2.00000 235 6.7204 2.00000 236 6.7204 2.00000 237 6.8432 2.00000 238 6.8984 2.00000 239 6.8984 2.00000 240 6.9647 2.00000 241 7.1079 2.00000 242 7.1520 2.00000 243 7.1521 2.00000 244 7.1617 2.00000 245 7.1647 2.00000 246 7.1647 2.00000 247 7.2247 2.00000 248 7.2878 2.00000 249 7.2878 2.00000 250 7.3150 2.00000 251 7.3507 2.00000 252 7.6825 2.00000 253 7.7817 2.00000 254 7.8766 2.00000 255 7.9146 2.00000 256 8.0852 2.00000 257 10.5329 0.00000 258 10.5329 0.00000 259 10.6247 0.00000 260 10.6873 0.00000 261 10.6873 0.00000 262 11.0091 0.00000 263 11.1573 0.00000 264 11.1573 0.00000 265 11.2104 0.00000 266 11.3942 0.00000 267 11.3942 0.00000 268 11.8051 0.00000 269 12.0378 0.00000 270 12.0480 0.00000 271 12.0481 0.00000 272 12.0655 0.00000 273 12.2224 0.00000 274 12.3378 0.00000 275 12.3378 0.00000 276 12.4298 0.00000 277 12.4298 0.00000 278 12.6244 0.00000 279 12.6244 0.00000 280 12.7493 0.00000 281 12.7493 0.00000 282 12.7499 0.00000 283 12.7882 0.00000 284 12.8680 0.00000 285 12.8758 0.00000 286 12.8998 0.00000 287 12.8998 0.00000 288 12.9680 0.00000 289 12.9697 0.00000 290 12.9697 0.00000 291 12.9729 0.00000 292 12.9974 0.00000 293 13.0451 0.00000 294 13.0451 0.00000 295 13.0857 0.00000 296 13.2080 0.00000 297 13.3444 0.00000 298 13.3460 0.00000 299 13.3460 0.00000 300 13.3669 0.00000 301 13.3669 0.00000 302 13.4013 0.00000 303 13.4528 0.00000 304 13.4529 0.00000 305 13.5108 0.00000 306 13.5108 0.00000 307 13.6387 0.00000 308 13.6402 0.00000 309 13.6435 0.00000 310 13.6603 0.00000 311 13.6685 0.00000 312 13.6912 0.00000 313 13.7582 0.00000 314 13.7830 0.00000 315 13.7832 0.00000 316 13.9397 0.00000 317 14.0615 0.00000 318 14.0615 0.00000 319 14.0673 0.00000 320 14.1258 0.00000 321 14.1636 0.00000 k-point 3 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -7.2184 2.00000 2 -6.8622 2.00000 3 -6.4242 2.00000 4 -6.4242 2.00000 5 -6.0806 2.00000 6 -6.0806 2.00000 7 -6.0543 2.00000 8 -6.0175 2.00000 9 -5.7114 2.00000 10 -5.6725 2.00000 11 -5.4985 2.00000 12 -5.2930 2.00000 13 -5.2930 2.00000 14 -5.2512 2.00000 15 -5.2512 2.00000 16 -4.9688 2.00000 17 -4.9688 2.00000 18 -4.9238 2.00000 19 -4.9238 2.00000 20 -4.7784 2.00000 21 -4.7784 2.00000 22 -4.5905 2.00000 23 -4.4336 2.00000 24 -4.3793 2.00000 25 -4.2814 2.00000 26 -4.2814 2.00000 27 -4.0911 2.00000 28 -4.0911 2.00000 29 -3.9218 2.00000 30 -3.9218 2.00000 31 -3.7912 2.00000 32 -3.7912 2.00000 33 -3.7293 2.00000 34 -3.7293 2.00000 35 -3.7060 2.00000 36 -3.6847 2.00000 37 -3.5924 2.00000 38 -3.4126 2.00000 39 -3.4126 2.00000 40 -3.4120 2.00000 41 -3.3865 2.00000 42 -3.3865 2.00000 43 -3.3331 2.00000 44 -3.3331 2.00000 45 -3.2314 2.00000 46 -3.2314 2.00000 47 -3.1295 2.00000 48 -3.1295 2.00000 49 -3.0689 2.00000 50 -3.0689 2.00000 51 -3.0551 2.00000 52 -3.0551 2.00000 53 -2.8216 2.00000 54 -2.8216 2.00000 55 -2.4796 2.00000 56 -2.3701 2.00000 57 -2.3701 2.00000 58 -2.3081 2.00000 59 -2.2134 2.00000 60 -2.2134 2.00000 61 -2.2123 2.00000 62 -2.2123 2.00000 63 -2.1785 2.00000 64 -2.1785 2.00000 65 -0.3757 2.00000 66 -0.1983 2.00000 67 -0.1983 2.00000 68 -0.0570 2.00000 69 0.0703 2.00000 70 0.1063 2.00000 71 0.1063 2.00000 72 0.3104 2.00000 73 0.3104 2.00000 74 0.3548 2.00000 75 0.3548 2.00000 76 0.4342 2.00000 77 0.5248 2.00000 78 0.5248 2.00000 79 0.5593 2.00000 80 0.5593 2.00000 81 0.6503 2.00000 82 0.6504 2.00000 83 0.7324 2.00000 84 0.8731 2.00000 85 0.8731 2.00000 86 0.9485 2.00000 87 0.9485 2.00000 88 0.9686 2.00000 89 1.0114 2.00000 90 1.0114 2.00000 91 1.1012 2.00000 92 1.1012 2.00000 93 1.1477 2.00000 94 1.1477 2.00000 95 1.1978 2.00000 96 1.1978 2.00000 97 1.4467 2.00000 98 1.5691 2.00000 99 1.5691 2.00000 100 1.8034 2.00000 101 1.8034 2.00000 102 1.8959 2.00000 103 1.9208 2.00000 104 1.9208 2.00000 105 2.1945 2.00000 106 2.1945 2.00000 107 2.3097 2.00000 108 2.4453 2.00000 109 2.4551 2.00000 110 2.4551 2.00000 111 2.5081 2.00000 112 2.5081 2.00000 113 2.5948 2.00000 114 2.5948 2.00000 115 2.6426 2.00000 116 2.7288 2.00000 117 2.7288 2.00000 118 2.7312 2.00000 119 2.7312 2.00000 120 2.8483 2.00000 121 2.8483 2.00000 122 2.8677 2.00000 123 2.8677 2.00000 124 3.0476 2.00000 125 3.0476 2.00000 126 3.1412 2.00000 127 3.1412 2.00000 128 3.1855 2.00000 129 3.1855 2.00000 130 3.4097 2.00000 131 3.4097 2.00000 132 3.4334 2.00000 133 3.4334 2.00000 134 3.4334 2.00000 135 3.4334 2.00000 136 3.4886 2.00000 137 3.4886 2.00000 138 3.5871 2.00000 139 3.6980 2.00000 140 3.7408 2.00000 141 3.7838 2.00000 142 3.7838 2.00000 143 3.7911 2.00000 144 3.8045 2.00000 145 3.8544 2.00000 146 3.8544 2.00000 147 3.8927 2.00000 148 3.8927 2.00000 149 4.0386 2.00000 150 4.0386 2.00000 151 4.1251 2.00000 152 4.1251 2.00000 153 4.3855 2.00000 154 4.3855 2.00000 155 4.4178 2.00000 156 4.4178 2.00000 157 4.4844 2.00000 158 4.4844 2.00000 159 4.5831 2.00000 160 4.6445 2.00000 161 4.6445 2.00000 162 4.7535 2.00000 163 4.7535 2.00000 164 4.7965 2.00000 165 4.9325 2.00000 166 4.9753 2.00000 167 4.9753 2.00000 168 4.9774 2.00000 169 5.0063 2.00000 170 5.0063 2.00000 171 5.1145 2.00000 172 5.1145 2.00000 173 5.1365 2.00000 174 5.1365 2.00000 175 5.2084 2.00000 176 5.2490 2.00000 177 5.2490 2.00000 178 5.3248 2.00000 179 5.3248 2.00000 180 5.3493 2.00000 181 5.3493 2.00000 182 5.3693 2.00000 183 5.3693 2.00000 184 5.4222 2.00000 185 5.4222 2.00000 186 5.4679 2.00000 187 5.4766 2.00000 188 5.4766 2.00000 189 5.5168 2.00000 190 5.5168 2.00000 191 5.5236 2.00000 192 5.5236 2.00000 193 5.6183 2.00000 194 5.6183 2.00000 195 5.6444 2.00000 196 5.7317 2.00000 197 5.7317 2.00000 198 5.7369 2.00000 199 5.7856 2.00000 200 5.8085 2.00000 201 5.8172 2.00000 202 5.8304 2.00000 203 5.8304 2.00000 204 5.9589 2.00000 205 5.9589 2.00000 206 6.0362 2.00000 207 6.0646 2.00000 208 6.0646 2.00000 209 6.0730 2.00000 210 6.1038 2.00000 211 6.1038 2.00000 212 6.1591 2.00000 213 6.1860 2.00000 214 6.1860 2.00000 215 6.2030 2.00000 216 6.2030 2.00000 217 6.2061 2.00000 218 6.2407 2.00000 219 6.2407 2.00000 220 6.2830 2.00000 221 6.2830 2.00000 222 6.2911 2.00000 223 6.2911 2.00000 224 6.3832 2.00000 225 6.3832 2.00000 226 6.4078 2.00000 227 6.4078 2.00000 228 6.4879 2.00000 229 6.5288 2.00000 230 6.5288 2.00000 231 6.5556 2.00000 232 6.5781 2.00000 233 6.5781 2.00000 234 6.6496 2.00000 235 6.7155 2.00000 236 6.7987 2.00000 237 6.8483 2.00000 238 6.9269 2.00000 239 6.9699 2.00000 240 7.0338 2.00000 241 7.1181 2.00000 242 7.1181 2.00000 243 7.2043 2.00000 244 7.2405 2.00000 245 7.3367 2.00000 246 7.3576 2.00000 247 7.3576 2.00000 248 7.3691 2.00000 249 7.3691 2.00000 250 7.5541 2.00000 251 7.5541 2.00000 252 7.6236 2.00000 253 7.6941 2.00000 254 7.8392 2.00000 255 7.9556 2.00000 256 8.0392 2.00000 257 10.5335 0.00000 258 10.6252 0.00000 259 10.6868 0.00000 260 10.6868 0.00000 261 11.0519 0.00000 262 11.0519 0.00000 263 11.0621 0.00000 264 11.3133 0.00000 265 11.3782 0.00000 266 11.3782 0.00000 267 11.6919 0.00000 268 11.6919 0.00000 269 11.7612 0.00000 270 11.7612 0.00000 271 11.8110 0.00000 272 11.8110 0.00000 273 12.1535 0.00000 274 12.1535 0.00000 275 12.2002 0.00000 276 12.2002 0.00000 277 12.2055 0.00000 278 12.2055 0.00000 279 12.3084 0.00000 280 12.3880 0.00000 281 12.3880 0.00000 282 12.5866 0.00000 283 12.7191 0.00000 284 12.7191 0.00000 285 12.7313 0.00000 286 12.7313 0.00000 287 12.8127 0.00000 288 12.8259 0.00000 289 12.8259 0.00000 290 12.8626 0.00000 291 12.8626 0.00000 292 12.8666 0.00000 293 12.8666 0.00000 294 12.9103 0.00000 295 12.9103 0.00000 296 13.0786 0.00000 297 13.0786 0.00000 298 13.1124 0.00000 299 13.1299 0.00000 300 13.1299 0.00000 301 13.3226 0.00000 302 13.3761 0.00000 303 13.3761 0.00000 304 13.4312 0.00000 305 13.4988 0.00000 306 13.5150 0.00000 307 13.5151 0.00000 308 13.5458 0.00000 309 13.7661 0.00000 310 13.8715 0.00000 311 13.9357 0.00000 312 13.9357 0.00000 313 13.9656 0.00000 314 13.9669 0.00000 315 13.9740 0.00000 316 14.0600 0.00000 317 14.0600 0.00000 318 14.0919 0.00000 319 14.2019 0.00000 320 14.2252 0.00000 321 14.3932 0.00000 k-point 4 : 0.3333 0.3333 0.0000 band No. band energies occupation 1 -7.1289 2.00000 2 -6.8622 2.00000 3 -6.7739 2.00000 4 -6.5109 2.00000 5 -5.9679 2.00000 6 -5.9306 2.00000 7 -5.8269 2.00000 8 -5.7113 2.00000 9 -5.6726 2.00000 10 -5.6266 2.00000 11 -5.5872 2.00000 12 -5.4985 2.00000 13 -5.4155 2.00000 14 -5.3755 2.00000 15 -5.3343 2.00000 16 -5.1705 2.00000 17 -5.0948 2.00000 18 -4.8005 2.00000 19 -4.7318 2.00000 20 -4.6844 2.00000 21 -4.5118 2.00000 22 -4.4330 2.00000 23 -4.3800 2.00000 24 -4.3569 2.00000 25 -4.3021 2.00000 26 -4.2812 2.00000 27 -4.2812 2.00000 28 -4.1337 2.00000 29 -4.0770 2.00000 30 -4.0697 2.00000 31 -4.0120 2.00000 32 -3.8421 2.00000 33 -3.8362 2.00000 34 -3.7628 2.00000 35 -3.6312 2.00000 36 -3.6145 2.00000 37 -3.5476 2.00000 38 -3.5244 2.00000 39 -3.5152 2.00000 40 -3.4144 2.00000 41 -3.4138 2.00000 42 -3.4120 2.00000 43 -3.3408 2.00000 44 -3.3320 2.00000 45 -3.3311 2.00000 46 -3.2729 2.00000 47 -3.1344 2.00000 48 -3.0736 2.00000 49 -3.0336 2.00000 50 -2.9216 2.00000 51 -2.8736 2.00000 52 -2.8262 2.00000 53 -2.6535 2.00000 54 -2.4793 2.00000 55 -2.4306 2.00000 56 -2.3826 2.00000 57 -2.3685 2.00000 58 -2.3635 2.00000 59 -2.3039 2.00000 60 -2.2934 2.00000 61 -2.2875 2.00000 62 -2.2773 2.00000 63 -2.2133 2.00000 64 -2.2127 2.00000 65 -0.2945 2.00000 66 -0.2089 2.00000 67 -0.0571 2.00000 68 0.0201 2.00000 69 0.0762 2.00000 70 0.0897 2.00000 71 0.1448 2.00000 72 0.2421 2.00000 73 0.2988 2.00000 74 0.2998 2.00000 75 0.3478 2.00000 76 0.3549 2.00000 77 0.3717 2.00000 78 0.4958 2.00000 79 0.6185 2.00000 80 0.6521 2.00000 81 0.6585 2.00000 82 0.6875 2.00000 83 0.7117 2.00000 84 0.7318 2.00000 85 0.7764 2.00000 86 0.7880 2.00000 87 0.9227 2.00000 88 1.0241 2.00000 89 1.1118 2.00000 90 1.1480 2.00000 91 1.1500 2.00000 92 1.1721 2.00000 93 1.2026 2.00000 94 1.2562 2.00000 95 1.3418 2.00000 96 1.4534 2.00000 97 1.4865 2.00000 98 1.5211 2.00000 99 1.5985 2.00000 100 1.6191 2.00000 101 1.6324 2.00000 102 1.7168 2.00000 103 1.8893 2.00000 104 1.8945 2.00000 105 1.9142 2.00000 106 2.1245 2.00000 107 2.1908 2.00000 108 2.1947 2.00000 109 2.3061 2.00000 110 2.3760 2.00000 111 2.4436 2.00000 112 2.4684 2.00000 113 2.4751 2.00000 114 2.4847 2.00000 115 2.5359 2.00000 116 2.5390 2.00000 117 2.5727 2.00000 118 2.6398 2.00000 119 2.6980 2.00000 120 2.7044 2.00000 121 2.8471 2.00000 122 2.8491 2.00000 123 2.8819 2.00000 124 2.9692 2.00000 125 3.0557 2.00000 126 3.0917 2.00000 127 3.2368 2.00000 128 3.3894 2.00000 129 3.4294 2.00000 130 3.4360 2.00000 131 3.4804 2.00000 132 3.5644 2.00000 133 3.5832 2.00000 134 3.6712 2.00000 135 3.7050 2.00000 136 3.7089 2.00000 137 3.7132 2.00000 138 3.7575 2.00000 139 3.7738 2.00000 140 3.7745 2.00000 141 3.7809 2.00000 142 3.7901 2.00000 143 3.8108 2.00000 144 3.8520 2.00000 145 3.8914 2.00000 146 3.8946 2.00000 147 3.9399 2.00000 148 3.9736 2.00000 149 3.9992 2.00000 150 4.0650 2.00000 151 4.2404 2.00000 152 4.3581 2.00000 153 4.3758 2.00000 154 4.4178 2.00000 155 4.4192 2.00000 156 4.4936 2.00000 157 4.5590 2.00000 158 4.6209 2.00000 159 4.6537 2.00000 160 4.6566 2.00000 161 4.6981 2.00000 162 4.7655 2.00000 163 4.7939 2.00000 164 4.8756 2.00000 165 4.9373 2.00000 166 4.9443 2.00000 167 4.9753 2.00000 168 4.9877 2.00000 169 4.9930 2.00000 170 5.0260 2.00000 171 5.0587 2.00000 172 5.0973 2.00000 173 5.1130 2.00000 174 5.1292 2.00000 175 5.1458 2.00000 176 5.2048 2.00000 177 5.2170 2.00000 178 5.2420 2.00000 179 5.2442 2.00000 180 5.2450 2.00000 181 5.3899 2.00000 182 5.3998 2.00000 183 5.4159 2.00000 184 5.4257 2.00000 185 5.4454 2.00000 186 5.4472 2.00000 187 5.4565 2.00000 188 5.4599 2.00000 189 5.5439 2.00000 190 5.6221 2.00000 191 5.6305 2.00000 192 5.6362 2.00000 193 5.6488 2.00000 194 5.7016 2.00000 195 5.7163 2.00000 196 5.7285 2.00000 197 5.7699 2.00000 198 5.7937 2.00000 199 5.8102 2.00000 200 5.8279 2.00000 201 5.8451 2.00000 202 5.8466 2.00000 203 5.8691 2.00000 204 5.9043 2.00000 205 5.9490 2.00000 206 5.9554 2.00000 207 5.9593 2.00000 208 5.9760 2.00000 209 5.9882 2.00000 210 6.0432 2.00000 211 6.0469 2.00000 212 6.0774 2.00000 213 6.1011 2.00000 214 6.1096 2.00000 215 6.1618 2.00000 216 6.1639 2.00000 217 6.1946 2.00000 218 6.1950 2.00000 219 6.2339 2.00000 220 6.2837 2.00000 221 6.2956 2.00000 222 6.3075 2.00000 223 6.3225 2.00000 224 6.3276 2.00000 225 6.3407 2.00000 226 6.4269 2.00000 227 6.4811 2.00000 228 6.5262 2.00000 229 6.5532 2.00000 230 6.5536 2.00000 231 6.5764 2.00000 232 6.5835 2.00000 233 6.6022 2.00000 234 6.6210 2.00000 235 6.7064 2.00000 236 6.7230 2.00000 237 6.7418 2.00000 238 6.8379 2.00000 239 6.8690 2.00000 240 6.9205 2.00000 241 6.9257 2.00000 242 6.9723 2.00000 243 6.9883 2.00000 244 7.0010 2.00000 245 7.0795 2.00000 246 7.1241 2.00000 247 7.2494 2.00000 248 7.3436 2.00000 249 7.4925 2.00000 250 7.5277 2.00000 251 7.5394 2.00000 252 7.6689 2.00000 253 7.6996 2.00000 254 7.8569 2.00000 255 7.8614 2.00000 256 7.9712 2.00000 257 10.7645 0.00000 258 10.8684 0.00000 259 10.8776 0.00000 260 10.9293 0.00000 261 11.0604 0.00000 262 11.1846 0.00000 263 11.3105 0.00000 264 11.3773 0.00000 265 11.3781 0.00000 266 11.4979 0.00000 267 11.5308 0.00000 268 11.5553 0.00000 269 11.5798 0.00000 270 11.6908 0.00000 271 11.7255 0.00000 272 11.9218 0.00000 273 11.9310 0.00000 274 12.0366 0.00000 275 12.1007 0.00000 276 12.2043 0.00000 277 12.2051 0.00000 278 12.2364 0.00000 279 12.2920 0.00000 280 12.4903 0.00000 281 12.5821 0.00000 282 12.6022 0.00000 283 12.7008 0.00000 284 12.7705 0.00000 285 12.8099 0.00000 286 12.8276 0.00000 287 12.8669 0.00000 288 12.8684 0.00000 289 12.9496 0.00000 290 13.0288 0.00000 291 13.0508 0.00000 292 13.0806 0.00000 293 13.1667 0.00000 294 13.1811 0.00000 295 13.2268 0.00000 296 13.2516 0.00000 297 13.3291 0.00000 298 13.3592 0.00000 299 13.4039 0.00000 300 13.4954 0.00000 301 13.5002 0.00000 302 13.5149 0.00000 303 13.5398 0.00000 304 13.5412 0.00000 305 13.5950 0.00000 306 13.6614 0.00000 307 13.6754 0.00000 308 13.7207 0.00000 309 13.7590 0.00000 310 13.7720 0.00000 311 13.7899 0.00000 312 13.8048 0.00000 313 14.0053 0.00000 314 14.0285 0.00000 315 14.0713 0.00000 316 14.0828 0.00000 317 14.0951 0.00000 318 14.1009 0.00000 319 14.1275 0.00000 320 14.1751 0.00000 321 14.4034 0.00000 k-point 5 : -0.3333 0.3333 0.0000 band No. band energies occupation 1 -7.1289 2.00000 2 -6.8622 2.00000 3 -6.7739 2.00000 4 -6.5109 2.00000 5 -5.9679 2.00000 6 -5.9306 2.00000 7 -5.8269 2.00000 8 -5.7113 2.00000 9 -5.6726 2.00000 10 -5.6266 2.00000 11 -5.5872 2.00000 12 -5.4985 2.00000 13 -5.4155 2.00000 14 -5.3755 2.00000 15 -5.3343 2.00000 16 -5.1705 2.00000 17 -5.0948 2.00000 18 -4.8005 2.00000 19 -4.7318 2.00000 20 -4.6844 2.00000 21 -4.5118 2.00000 22 -4.4330 2.00000 23 -4.3800 2.00000 24 -4.3569 2.00000 25 -4.3021 2.00000 26 -4.2812 2.00000 27 -4.2812 2.00000 28 -4.1337 2.00000 29 -4.0770 2.00000 30 -4.0697 2.00000 31 -4.0120 2.00000 32 -3.8421 2.00000 33 -3.8362 2.00000 34 -3.7628 2.00000 35 -3.6312 2.00000 36 -3.6145 2.00000 37 -3.5476 2.00000 38 -3.5244 2.00000 39 -3.5152 2.00000 40 -3.4144 2.00000 41 -3.4138 2.00000 42 -3.4120 2.00000 43 -3.3408 2.00000 44 -3.3320 2.00000 45 -3.3311 2.00000 46 -3.2729 2.00000 47 -3.1344 2.00000 48 -3.0736 2.00000 49 -3.0336 2.00000 50 -2.9216 2.00000 51 -2.8736 2.00000 52 -2.8262 2.00000 53 -2.6535 2.00000 54 -2.4793 2.00000 55 -2.4306 2.00000 56 -2.3826 2.00000 57 -2.3685 2.00000 58 -2.3635 2.00000 59 -2.3039 2.00000 60 -2.2934 2.00000 61 -2.2875 2.00000 62 -2.2773 2.00000 63 -2.2133 2.00000 64 -2.2127 2.00000 65 -0.2945 2.00000 66 -0.2089 2.00000 67 -0.0571 2.00000 68 0.0201 2.00000 69 0.0762 2.00000 70 0.0897 2.00000 71 0.1448 2.00000 72 0.2421 2.00000 73 0.2988 2.00000 74 0.2998 2.00000 75 0.3478 2.00000 76 0.3549 2.00000 77 0.3717 2.00000 78 0.4958 2.00000 79 0.6185 2.00000 80 0.6521 2.00000 81 0.6585 2.00000 82 0.6875 2.00000 83 0.7117 2.00000 84 0.7318 2.00000 85 0.7764 2.00000 86 0.7880 2.00000 87 0.9227 2.00000 88 1.0241 2.00000 89 1.1118 2.00000 90 1.1480 2.00000 91 1.1500 2.00000 92 1.1721 2.00000 93 1.2026 2.00000 94 1.2562 2.00000 95 1.3418 2.00000 96 1.4534 2.00000 97 1.4865 2.00000 98 1.5211 2.00000 99 1.5985 2.00000 100 1.6191 2.00000 101 1.6324 2.00000 102 1.7168 2.00000 103 1.8893 2.00000 104 1.8945 2.00000 105 1.9142 2.00000 106 2.1245 2.00000 107 2.1908 2.00000 108 2.1947 2.00000 109 2.3061 2.00000 110 2.3760 2.00000 111 2.4436 2.00000 112 2.4684 2.00000 113 2.4751 2.00000 114 2.4847 2.00000 115 2.5359 2.00000 116 2.5390 2.00000 117 2.5727 2.00000 118 2.6398 2.00000 119 2.6980 2.00000 120 2.7044 2.00000 121 2.8471 2.00000 122 2.8491 2.00000 123 2.8819 2.00000 124 2.9692 2.00000 125 3.0557 2.00000 126 3.0917 2.00000 127 3.2368 2.00000 128 3.3894 2.00000 129 3.4294 2.00000 130 3.4360 2.00000 131 3.4804 2.00000 132 3.5644 2.00000 133 3.5832 2.00000 134 3.6712 2.00000 135 3.7050 2.00000 136 3.7089 2.00000 137 3.7132 2.00000 138 3.7575 2.00000 139 3.7738 2.00000 140 3.7745 2.00000 141 3.7809 2.00000 142 3.7901 2.00000 143 3.8108 2.00000 144 3.8520 2.00000 145 3.8914 2.00000 146 3.8946 2.00000 147 3.9399 2.00000 148 3.9736 2.00000 149 3.9992 2.00000 150 4.0650 2.00000 151 4.2404 2.00000 152 4.3581 2.00000 153 4.3758 2.00000 154 4.4178 2.00000 155 4.4192 2.00000 156 4.4936 2.00000 157 4.5590 2.00000 158 4.6209 2.00000 159 4.6537 2.00000 160 4.6566 2.00000 161 4.6981 2.00000 162 4.7655 2.00000 163 4.7939 2.00000 164 4.8756 2.00000 165 4.9373 2.00000 166 4.9443 2.00000 167 4.9753 2.00000 168 4.9877 2.00000 169 4.9930 2.00000 170 5.0260 2.00000 171 5.0587 2.00000 172 5.0973 2.00000 173 5.1130 2.00000 174 5.1292 2.00000 175 5.1458 2.00000 176 5.2048 2.00000 177 5.2170 2.00000 178 5.2420 2.00000 179 5.2442 2.00000 180 5.2450 2.00000 181 5.3899 2.00000 182 5.3998 2.00000 183 5.4159 2.00000 184 5.4257 2.00000 185 5.4454 2.00000 186 5.4472 2.00000 187 5.4565 2.00000 188 5.4599 2.00000 189 5.5439 2.00000 190 5.6221 2.00000 191 5.6305 2.00000 192 5.6362 2.00000 193 5.6488 2.00000 194 5.7016 2.00000 195 5.7163 2.00000 196 5.7285 2.00000 197 5.7699 2.00000 198 5.7937 2.00000 199 5.8102 2.00000 200 5.8279 2.00000 201 5.8451 2.00000 202 5.8466 2.00000 203 5.8691 2.00000 204 5.9043 2.00000 205 5.9490 2.00000 206 5.9554 2.00000 207 5.9593 2.00000 208 5.9760 2.00000 209 5.9882 2.00000 210 6.0432 2.00000 211 6.0469 2.00000 212 6.0774 2.00000 213 6.1011 2.00000 214 6.1096 2.00000 215 6.1618 2.00000 216 6.1639 2.00000 217 6.1946 2.00000 218 6.1950 2.00000 219 6.2339 2.00000 220 6.2837 2.00000 221 6.2956 2.00000 222 6.3075 2.00000 223 6.3225 2.00000 224 6.3276 2.00000 225 6.3407 2.00000 226 6.4269 2.00000 227 6.4811 2.00000 228 6.5262 2.00000 229 6.5532 2.00000 230 6.5536 2.00000 231 6.5764 2.00000 232 6.5835 2.00000 233 6.6022 2.00000 234 6.6210 2.00000 235 6.7064 2.00000 236 6.7230 2.00000 237 6.7418 2.00000 238 6.8379 2.00000 239 6.8690 2.00000 240 6.9205 2.00000 241 6.9257 2.00000 242 6.9723 2.00000 243 6.9883 2.00000 244 7.0010 2.00000 245 7.0795 2.00000 246 7.1241 2.00000 247 7.2494 2.00000 248 7.3436 2.00000 249 7.4925 2.00000 250 7.5277 2.00000 251 7.5394 2.00000 252 7.6689 2.00000 253 7.6996 2.00000 254 7.8569 2.00000 255 7.8614 2.00000 256 7.9712 2.00000 257 10.7645 0.00000 258 10.8684 0.00000 259 10.8776 0.00000 260 10.9293 0.00000 261 11.0604 0.00000 262 11.1846 0.00000 263 11.3105 0.00000 264 11.3773 0.00000 265 11.3781 0.00000 266 11.4979 0.00000 267 11.5308 0.00000 268 11.5553 0.00000 269 11.5798 0.00000 270 11.6908 0.00000 271 11.7255 0.00000 272 11.9218 0.00000 273 11.9310 0.00000 274 12.0366 0.00000 275 12.1007 0.00000 276 12.2043 0.00000 277 12.2051 0.00000 278 12.2364 0.00000 279 12.2920 0.00000 280 12.4903 0.00000 281 12.5821 0.00000 282 12.6022 0.00000 283 12.7008 0.00000 284 12.7705 0.00000 285 12.8099 0.00000 286 12.8276 0.00000 287 12.8669 0.00000 288 12.8684 0.00000 289 12.9496 0.00000 290 13.0288 0.00000 291 13.0508 0.00000 292 13.0806 0.00000 293 13.1667 0.00000 294 13.1811 0.00000 295 13.2268 0.00000 296 13.2516 0.00000 297 13.3291 0.00000 298 13.3592 0.00000 299 13.4039 0.00000 300 13.4954 0.00000 301 13.5002 0.00000 302 13.5149 0.00000 303 13.5398 0.00000 304 13.5412 0.00000 305 13.5950 0.00000 306 13.6614 0.00000 307 13.6754 0.00000 308 13.7107 0.00000 309 13.7590 0.00000 310 13.7720 0.00000 311 13.7899 0.00000 312 13.8053 0.00000 313 13.8713 0.00000 314 14.0058 0.00000 315 14.0285 0.00000 316 14.0311 0.00000 317 14.0713 0.00000 318 14.0950 0.00000 319 14.1416 0.00000 320 14.2594 0.00000 321 14.6896 0.00000 k-point 6 : 0.0000 0.0000 0.3333 band No. band energies occupation 1 -7.2034 2.00000 2 -6.8031 2.00000 3 -6.4080 2.00000 4 -6.4080 2.00000 5 -6.1507 2.00000 6 -6.1484 2.00000 7 -6.0169 2.00000 8 -6.0169 2.00000 9 -5.7647 2.00000 10 -5.7599 2.00000 11 -5.3974 2.00000 12 -5.3974 2.00000 13 -5.3945 2.00000 14 -5.3945 2.00000 15 -5.2891 2.00000 16 -5.0266 2.00000 17 -5.0266 2.00000 18 -5.0204 2.00000 19 -5.0204 2.00000 20 -4.5487 2.00000 21 -4.5487 2.00000 22 -4.3416 2.00000 23 -4.3196 2.00000 24 -4.3092 2.00000 25 -4.2436 2.00000 26 -4.2436 2.00000 27 -3.9156 2.00000 28 -3.9156 2.00000 29 -3.8714 2.00000 30 -3.8703 2.00000 31 -3.8703 2.00000 32 -3.6638 2.00000 33 -3.6638 2.00000 34 -3.6501 2.00000 35 -3.6501 2.00000 36 -3.6488 2.00000 37 -3.6488 2.00000 38 -3.6436 2.00000 39 -3.6436 2.00000 40 -3.6416 2.00000 41 -3.4417 2.00000 42 -3.4308 2.00000 43 -3.2214 2.00000 44 -3.2214 2.00000 45 -3.0452 2.00000 46 -3.0452 2.00000 47 -2.9242 2.00000 48 -2.9237 2.00000 49 -2.9237 2.00000 50 -2.8764 2.00000 51 -2.8764 2.00000 52 -2.8624 2.00000 53 -2.8624 2.00000 54 -2.8207 2.00000 55 -2.8207 2.00000 56 -2.6306 2.00000 57 -2.6306 2.00000 58 -2.6047 2.00000 59 -2.6039 2.00000 60 -2.6039 2.00000 61 -2.4960 2.00000 62 -2.4960 2.00000 63 -2.3281 2.00000 64 -2.3281 2.00000 65 -0.1953 2.00000 66 -0.1862 2.00000 67 -0.1862 2.00000 68 0.0932 2.00000 69 0.0932 2.00000 70 0.1003 2.00000 71 0.2676 2.00000 72 0.4365 2.00000 73 0.4365 2.00000 74 0.6264 2.00000 75 0.6264 2.00000 76 0.7066 2.00000 77 0.7067 2.00000 78 0.7081 2.00000 79 0.7465 2.00000 80 0.7465 2.00000 81 0.8190 2.00000 82 0.8190 2.00000 83 0.8779 2.00000 84 0.8779 2.00000 85 0.9889 2.00000 86 1.0381 2.00000 87 1.0470 2.00000 88 1.0470 2.00000 89 1.0509 2.00000 90 1.0579 2.00000 91 1.0579 2.00000 92 1.0686 2.00000 93 1.0686 2.00000 94 1.1294 2.00000 95 1.1294 2.00000 96 1.2606 2.00000 97 1.2606 2.00000 98 1.4869 2.00000 99 1.4869 2.00000 100 1.5114 2.00000 101 1.5114 2.00000 102 1.5820 2.00000 103 1.5820 2.00000 104 1.8551 2.00000 105 1.9295 2.00000 106 1.9295 2.00000 107 2.0808 2.00000 108 2.1810 2.00000 109 2.2188 2.00000 110 2.2188 2.00000 111 2.4205 2.00000 112 2.4205 2.00000 113 2.4345 2.00000 114 2.4345 2.00000 115 2.4742 2.00000 116 2.4742 2.00000 117 2.7193 2.00000 118 2.7193 2.00000 119 3.1082 2.00000 120 3.1082 2.00000 121 3.1105 2.00000 122 3.1105 2.00000 123 3.1347 2.00000 124 3.1347 2.00000 125 3.2035 2.00000 126 3.2230 2.00000 127 3.2230 2.00000 128 3.2354 2.00000 129 3.2354 2.00000 130 3.2547 2.00000 131 3.2949 2.00000 132 3.2949 2.00000 133 3.3774 2.00000 134 3.3774 2.00000 135 3.8123 2.00000 136 3.8123 2.00000 137 3.8231 2.00000 138 3.8243 2.00000 139 3.8274 2.00000 140 3.8274 2.00000 141 3.8281 2.00000 142 3.9280 2.00000 143 3.9280 2.00000 144 4.1241 2.00000 145 4.1241 2.00000 146 4.1558 2.00000 147 4.1558 2.00000 148 4.1606 2.00000 149 4.1644 2.00000 150 4.2066 2.00000 151 4.2066 2.00000 152 4.2294 2.00000 153 4.2294 2.00000 154 4.3096 2.00000 155 4.3096 2.00000 156 4.3965 2.00000 157 4.3966 2.00000 158 4.4005 2.00000 159 4.4047 2.00000 160 4.4047 2.00000 161 4.5507 2.00000 162 4.5507 2.00000 163 4.6857 2.00000 164 4.6857 2.00000 165 4.6939 2.00000 166 4.6939 2.00000 167 4.6956 2.00000 168 4.6956 2.00000 169 4.8773 2.00000 170 4.9172 2.00000 171 4.9393 2.00000 172 4.9500 2.00000 173 4.9500 2.00000 174 4.9570 2.00000 175 4.9570 2.00000 176 5.0065 2.00000 177 5.0065 2.00000 178 5.0405 2.00000 179 5.0405 2.00000 180 5.0453 2.00000 181 5.0453 2.00000 182 5.2489 2.00000 183 5.2489 2.00000 184 5.2523 2.00000 185 5.2991 2.00000 186 5.2991 2.00000 187 5.4914 2.00000 188 5.4923 2.00000 189 5.4923 2.00000 190 5.5313 2.00000 191 5.5313 2.00000 192 5.5906 2.00000 193 5.5906 2.00000 194 5.6466 2.00000 195 5.7268 2.00000 196 5.7295 2.00000 197 5.7870 2.00000 198 5.7870 2.00000 199 5.8801 2.00000 200 5.8801 2.00000 201 5.9360 2.00000 202 5.9360 2.00000 203 5.9885 2.00000 204 5.9885 2.00000 205 5.9969 2.00000 206 6.0196 2.00000 207 6.0251 2.00000 208 6.0709 2.00000 209 6.0709 2.00000 210 6.1590 2.00000 211 6.1590 2.00000 212 6.2210 2.00000 213 6.2210 2.00000 214 6.2613 2.00000 215 6.2670 2.00000 216 6.2670 2.00000 217 6.2724 2.00000 218 6.2724 2.00000 219 6.3197 2.00000 220 6.3670 2.00000 221 6.4238 2.00000 222 6.4238 2.00000 223 6.5033 2.00000 224 6.5033 2.00000 225 6.5952 2.00000 226 6.5952 2.00000 227 6.6053 2.00000 228 6.6053 2.00000 229 6.6475 2.00000 230 6.6475 2.00000 231 6.7588 2.00000 232 6.7638 2.00000 233 6.7638 2.00000 234 6.9218 2.00000 235 6.9296 2.00000 236 6.9303 2.00000 237 6.9316 2.00000 238 6.9442 2.00000 239 6.9442 2.00000 240 7.0022 2.00000 241 7.0022 2.00000 242 7.0951 2.00000 243 7.0951 2.00000 244 7.0958 2.00000 245 7.1086 2.00000 246 7.1522 2.00000 247 7.1538 2.00000 248 7.2868 2.00000 249 7.3633 2.00000 250 7.3692 2.00000 251 7.4589 2.00000 252 7.4589 2.00000 253 7.7318 2.00000 254 7.7362 2.00000 255 8.0069 2.00000 256 8.0154 2.00000 257 10.5975 0.00000 258 10.6009 0.00000 259 10.6009 0.00000 260 10.6453 0.00000 261 10.6453 0.00000 262 10.6537 0.00000 263 11.5269 0.00000 264 11.5269 0.00000 265 11.5846 0.00000 266 11.5846 0.00000 267 11.8719 0.00000 268 11.8719 0.00000 269 11.8976 0.00000 270 11.9209 0.00000 271 12.0464 0.00000 272 12.0464 0.00000 273 12.0486 0.00000 274 12.1097 0.00000 275 12.1503 0.00000 276 12.1586 0.00000 277 12.1586 0.00000 278 12.1686 0.00000 279 12.1686 0.00000 280 12.1806 0.00000 281 12.1806 0.00000 282 12.3163 0.00000 283 12.3163 0.00000 284 12.3236 0.00000 285 12.3236 0.00000 286 12.6762 0.00000 287 12.6762 0.00000 288 12.6810 0.00000 289 13.1588 0.00000 290 13.1589 0.00000 291 13.1769 0.00000 292 13.2169 0.00000 293 13.2169 0.00000 294 13.3589 0.00000 295 13.3589 0.00000 296 13.3598 0.00000 297 13.3717 0.00000 298 13.3762 0.00000 299 13.3762 0.00000 300 13.4349 0.00000 301 13.4538 0.00000 302 13.4538 0.00000 303 13.6906 0.00000 304 13.6906 0.00000 305 13.7167 0.00000 306 13.7167 0.00000 307 13.7196 0.00000 308 13.9001 0.00000 309 13.9173 0.00000 310 13.9194 0.00000 311 13.9395 0.00000 312 13.9395 0.00000 313 14.0023 0.00000 314 14.0360 0.00000 315 14.0399 0.00000 316 14.0526 0.00000 317 14.0526 0.00000 318 14.0815 0.00000 319 14.3022 0.00000 320 14.3077 0.00000 321 14.4593 0.00000 k-point 7 : 0.3333 0.0000 0.3333 band No. band energies occupation 1 -7.1138 2.00000 2 -6.8468 2.00000 3 -6.7145 2.00000 4 -6.4503 2.00000 5 -6.0649 2.00000 6 -6.0625 2.00000 7 -5.8103 2.00000 8 -5.8091 2.00000 9 -5.8078 2.00000 10 -5.6802 2.00000 11 -5.6753 2.00000 12 -5.4301 2.00000 13 -5.4274 2.00000 14 -5.4248 2.00000 15 -5.2047 2.00000 16 -5.0724 2.00000 17 -4.9546 2.00000 18 -4.8517 2.00000 19 -4.8480 2.00000 20 -4.7083 2.00000 21 -4.5004 2.00000 22 -4.4925 2.00000 23 -4.2617 2.00000 24 -4.2450 2.00000 25 -4.2421 2.00000 26 -4.2399 2.00000 27 -4.2315 2.00000 28 -4.0260 2.00000 29 -4.0157 2.00000 30 -4.0099 2.00000 31 -4.0042 2.00000 32 -3.9409 2.00000 33 -3.9303 2.00000 34 -3.7949 2.00000 35 -3.5713 2.00000 36 -3.5694 2.00000 37 -3.4209 2.00000 38 -3.3909 2.00000 39 -3.3717 2.00000 40 -3.3605 2.00000 41 -3.3604 2.00000 42 -3.2508 2.00000 43 -3.2336 2.00000 44 -3.1748 2.00000 45 -3.1710 2.00000 46 -3.1648 2.00000 47 -3.1589 2.00000 48 -2.9516 2.00000 49 -2.9328 2.00000 50 -2.8751 2.00000 51 -2.8535 2.00000 52 -2.7493 2.00000 53 -2.7258 2.00000 54 -2.7090 2.00000 55 -2.6927 2.00000 56 -2.6589 2.00000 57 -2.5903 2.00000 58 -2.5740 2.00000 59 -2.5706 2.00000 60 -2.5546 2.00000 61 -2.5171 2.00000 62 -2.5039 2.00000 63 -2.4979 2.00000 64 -2.4007 2.00000 65 -0.1165 2.00000 66 -0.0789 2.00000 67 -0.0365 2.00000 68 0.1100 2.00000 69 0.1724 2.00000 70 0.2638 2.00000 71 0.3055 2.00000 72 0.3425 2.00000 73 0.3723 2.00000 74 0.5254 2.00000 75 0.5304 2.00000 76 0.5458 2.00000 77 0.5585 2.00000 78 0.6825 2.00000 79 0.7500 2.00000 80 0.7790 2.00000 81 0.7792 2.00000 82 0.7876 2.00000 83 0.8143 2.00000 84 0.8271 2.00000 85 0.8832 2.00000 86 0.9157 2.00000 87 0.9470 2.00000 88 0.9767 2.00000 89 1.0367 2.00000 90 1.0833 2.00000 91 1.0881 2.00000 92 1.0921 2.00000 93 1.1369 2.00000 94 1.1656 2.00000 95 1.1663 2.00000 96 1.1953 2.00000 97 1.3792 2.00000 98 1.4103 2.00000 99 1.4154 2.00000 100 1.5626 2.00000 101 1.5954 2.00000 102 1.6391 2.00000 103 1.6925 2.00000 104 1.9137 2.00000 105 1.9876 2.00000 106 2.0343 2.00000 107 2.0690 2.00000 108 2.0811 2.00000 109 2.0828 2.00000 110 2.1816 2.00000 111 2.1938 2.00000 112 2.2739 2.00000 113 2.3318 2.00000 114 2.3995 2.00000 115 2.4505 2.00000 116 2.4628 2.00000 117 2.6602 2.00000 118 2.7667 2.00000 119 3.0790 2.00000 120 3.1122 2.00000 121 3.1450 2.00000 122 3.2291 2.00000 123 3.2357 2.00000 124 3.2545 2.00000 125 3.2570 2.00000 126 3.2591 2.00000 127 3.2737 2.00000 128 3.2865 2.00000 129 3.3019 2.00000 130 3.3195 2.00000 131 3.3680 2.00000 132 3.3986 2.00000 133 3.4141 2.00000 134 3.4835 2.00000 135 3.5029 2.00000 136 3.5379 2.00000 137 3.7352 2.00000 138 3.8245 2.00000 139 3.8320 2.00000 140 3.8396 2.00000 141 3.8427 2.00000 142 3.8842 2.00000 143 3.9263 2.00000 144 3.9902 2.00000 145 4.0430 2.00000 146 4.0438 2.00000 147 4.0582 2.00000 148 4.0921 2.00000 149 4.1190 2.00000 150 4.1418 2.00000 151 4.2553 2.00000 152 4.2612 2.00000 153 4.2845 2.00000 154 4.2929 2.00000 155 4.3041 2.00000 156 4.4253 2.00000 157 4.4413 2.00000 158 4.4605 2.00000 159 4.4881 2.00000 160 4.4976 2.00000 161 4.6265 2.00000 162 4.6557 2.00000 163 4.6857 2.00000 164 4.6941 2.00000 165 4.7790 2.00000 166 4.7864 2.00000 167 4.8616 2.00000 168 4.8735 2.00000 169 4.9729 2.00000 170 4.9750 2.00000 171 4.9876 2.00000 172 5.0121 2.00000 173 5.0155 2.00000 174 5.0167 2.00000 175 5.0304 2.00000 176 5.1521 2.00000 177 5.1628 2.00000 178 5.1812 2.00000 179 5.3141 2.00000 180 5.3303 2.00000 181 5.3759 2.00000 182 5.3784 2.00000 183 5.3908 2.00000 184 5.4117 2.00000 185 5.4160 2.00000 186 5.4268 2.00000 187 5.4598 2.00000 188 5.4819 2.00000 189 5.4915 2.00000 190 5.5156 2.00000 191 5.5569 2.00000 192 5.5643 2.00000 193 5.5848 2.00000 194 5.6160 2.00000 195 5.6592 2.00000 196 5.6757 2.00000 197 5.7626 2.00000 198 5.7664 2.00000 199 5.7734 2.00000 200 5.7880 2.00000 201 5.8006 2.00000 202 5.8157 2.00000 203 5.8280 2.00000 204 5.8723 2.00000 205 5.9518 2.00000 206 6.0526 2.00000 207 6.0978 2.00000 208 6.1009 2.00000 209 6.1117 2.00000 210 6.1325 2.00000 211 6.1491 2.00000 212 6.1593 2.00000 213 6.1748 2.00000 214 6.1841 2.00000 215 6.1956 2.00000 216 6.2011 2.00000 217 6.2180 2.00000 218 6.2406 2.00000 219 6.3008 2.00000 220 6.3010 2.00000 221 6.3052 2.00000 222 6.3192 2.00000 223 6.4361 2.00000 224 6.4451 2.00000 225 6.4970 2.00000 226 6.5757 2.00000 227 6.5763 2.00000 228 6.6355 2.00000 229 6.6602 2.00000 230 6.6923 2.00000 231 6.7023 2.00000 232 6.7117 2.00000 233 6.7124 2.00000 234 6.7333 2.00000 235 6.7698 2.00000 236 6.7766 2.00000 237 6.8177 2.00000 238 6.8314 2.00000 239 6.8561 2.00000 240 6.9118 2.00000 241 6.9204 2.00000 242 6.9461 2.00000 243 7.0189 2.00000 244 7.1865 2.00000 245 7.1874 2.00000 246 7.1900 2.00000 247 7.1951 2.00000 248 7.2013 2.00000 249 7.2520 2.00000 250 7.2917 2.00000 251 7.4325 2.00000 252 7.5213 2.00000 253 7.6191 2.00000 254 7.6973 2.00000 255 7.7747 2.00000 256 7.9483 2.00000 257 10.7886 0.00000 258 10.8006 0.00000 259 10.8717 0.00000 260 10.8908 0.00000 261 11.0052 0.00000 262 11.1369 0.00000 263 11.3387 0.00000 264 11.3396 0.00000 265 11.4453 0.00000 266 11.4770 0.00000 267 11.4777 0.00000 268 11.4990 0.00000 269 11.5077 0.00000 270 11.5121 0.00000 271 11.6921 0.00000 272 11.7039 0.00000 273 12.2614 0.00000 274 12.2723 0.00000 275 12.3672 0.00000 276 12.3898 0.00000 277 12.4324 0.00000 278 12.5097 0.00000 279 12.5451 0.00000 280 12.5510 0.00000 281 12.7195 0.00000 282 12.7967 0.00000 283 12.8193 0.00000 284 12.8230 0.00000 285 12.8259 0.00000 286 12.8391 0.00000 287 12.9177 0.00000 288 12.9226 0.00000 289 12.9284 0.00000 290 12.9867 0.00000 291 13.1286 0.00000 292 13.1349 0.00000 293 13.1468 0.00000 294 13.1600 0.00000 295 13.1746 0.00000 296 13.1887 0.00000 297 13.2752 0.00000 298 13.2888 0.00000 299 13.2919 0.00000 300 13.4867 0.00000 301 13.6014 0.00000 302 13.6051 0.00000 303 13.6238 0.00000 304 13.6787 0.00000 305 13.6974 0.00000 306 13.7055 0.00000 307 13.7223 0.00000 308 13.7438 0.00000 309 13.7658 0.00000 310 13.9391 0.00000 311 14.0021 0.00000 312 14.0192 0.00000 313 14.0203 0.00000 314 14.0464 0.00000 315 14.0709 0.00000 316 14.1329 0.00000 317 14.1558 0.00000 318 14.3445 0.00000 319 14.3447 0.00000 320 14.4460 0.00000 321 14.5095 0.00000 k-point 8 : -0.3333 0.0000 0.3333 band No. band energies occupation 1 -7.1138 2.00000 2 -6.8468 2.00000 3 -6.7145 2.00000 4 -6.4503 2.00000 5 -6.0649 2.00000 6 -6.0625 2.00000 7 -5.8103 2.00000 8 -5.8091 2.00000 9 -5.8078 2.00000 10 -5.6802 2.00000 11 -5.6753 2.00000 12 -5.4301 2.00000 13 -5.4274 2.00000 14 -5.4248 2.00000 15 -5.2047 2.00000 16 -5.0724 2.00000 17 -4.9546 2.00000 18 -4.8517 2.00000 19 -4.8480 2.00000 20 -4.7083 2.00000 21 -4.5004 2.00000 22 -4.4925 2.00000 23 -4.2617 2.00000 24 -4.2450 2.00000 25 -4.2421 2.00000 26 -4.2399 2.00000 27 -4.2315 2.00000 28 -4.0260 2.00000 29 -4.0157 2.00000 30 -4.0099 2.00000 31 -4.0042 2.00000 32 -3.9409 2.00000 33 -3.9303 2.00000 34 -3.7949 2.00000 35 -3.5713 2.00000 36 -3.5694 2.00000 37 -3.4209 2.00000 38 -3.3909 2.00000 39 -3.3717 2.00000 40 -3.3605 2.00000 41 -3.3604 2.00000 42 -3.2508 2.00000 43 -3.2336 2.00000 44 -3.1748 2.00000 45 -3.1710 2.00000 46 -3.1648 2.00000 47 -3.1589 2.00000 48 -2.9516 2.00000 49 -2.9328 2.00000 50 -2.8751 2.00000 51 -2.8535 2.00000 52 -2.7493 2.00000 53 -2.7258 2.00000 54 -2.7090 2.00000 55 -2.6927 2.00000 56 -2.6589 2.00000 57 -2.5903 2.00000 58 -2.5740 2.00000 59 -2.5706 2.00000 60 -2.5546 2.00000 61 -2.5171 2.00000 62 -2.5039 2.00000 63 -2.4979 2.00000 64 -2.4007 2.00000 65 -0.1165 2.00000 66 -0.0789 2.00000 67 -0.0365 2.00000 68 0.1100 2.00000 69 0.1724 2.00000 70 0.2638 2.00000 71 0.3055 2.00000 72 0.3425 2.00000 73 0.3723 2.00000 74 0.5254 2.00000 75 0.5304 2.00000 76 0.5458 2.00000 77 0.5585 2.00000 78 0.6825 2.00000 79 0.7500 2.00000 80 0.7790 2.00000 81 0.7792 2.00000 82 0.7876 2.00000 83 0.8143 2.00000 84 0.8271 2.00000 85 0.8832 2.00000 86 0.9157 2.00000 87 0.9470 2.00000 88 0.9767 2.00000 89 1.0367 2.00000 90 1.0833 2.00000 91 1.0881 2.00000 92 1.0921 2.00000 93 1.1369 2.00000 94 1.1656 2.00000 95 1.1663 2.00000 96 1.1953 2.00000 97 1.3792 2.00000 98 1.4103 2.00000 99 1.4154 2.00000 100 1.5626 2.00000 101 1.5954 2.00000 102 1.6391 2.00000 103 1.6925 2.00000 104 1.9137 2.00000 105 1.9876 2.00000 106 2.0343 2.00000 107 2.0690 2.00000 108 2.0811 2.00000 109 2.0828 2.00000 110 2.1816 2.00000 111 2.1938 2.00000 112 2.2739 2.00000 113 2.3318 2.00000 114 2.3995 2.00000 115 2.4505 2.00000 116 2.4628 2.00000 117 2.6602 2.00000 118 2.7667 2.00000 119 3.0790 2.00000 120 3.1122 2.00000 121 3.1450 2.00000 122 3.2291 2.00000 123 3.2357 2.00000 124 3.2545 2.00000 125 3.2570 2.00000 126 3.2591 2.00000 127 3.2737 2.00000 128 3.2865 2.00000 129 3.3019 2.00000 130 3.3195 2.00000 131 3.3680 2.00000 132 3.3986 2.00000 133 3.4141 2.00000 134 3.4835 2.00000 135 3.5029 2.00000 136 3.5379 2.00000 137 3.7352 2.00000 138 3.8245 2.00000 139 3.8320 2.00000 140 3.8396 2.00000 141 3.8427 2.00000 142 3.8842 2.00000 143 3.9263 2.00000 144 3.9902 2.00000 145 4.0430 2.00000 146 4.0438 2.00000 147 4.0582 2.00000 148 4.0921 2.00000 149 4.1190 2.00000 150 4.1418 2.00000 151 4.2553 2.00000 152 4.2612 2.00000 153 4.2845 2.00000 154 4.2929 2.00000 155 4.3041 2.00000 156 4.4253 2.00000 157 4.4413 2.00000 158 4.4605 2.00000 159 4.4881 2.00000 160 4.4976 2.00000 161 4.6265 2.00000 162 4.6557 2.00000 163 4.6857 2.00000 164 4.6941 2.00000 165 4.7790 2.00000 166 4.7864 2.00000 167 4.8616 2.00000 168 4.8735 2.00000 169 4.9729 2.00000 170 4.9750 2.00000 171 4.9876 2.00000 172 5.0121 2.00000 173 5.0155 2.00000 174 5.0167 2.00000 175 5.0304 2.00000 176 5.1521 2.00000 177 5.1628 2.00000 178 5.1812 2.00000 179 5.3141 2.00000 180 5.3303 2.00000 181 5.3759 2.00000 182 5.3784 2.00000 183 5.3908 2.00000 184 5.4117 2.00000 185 5.4160 2.00000 186 5.4268 2.00000 187 5.4598 2.00000 188 5.4819 2.00000 189 5.4915 2.00000 190 5.5156 2.00000 191 5.5569 2.00000 192 5.5643 2.00000 193 5.5848 2.00000 194 5.6160 2.00000 195 5.6592 2.00000 196 5.6757 2.00000 197 5.7626 2.00000 198 5.7664 2.00000 199 5.7734 2.00000 200 5.7880 2.00000 201 5.8006 2.00000 202 5.8157 2.00000 203 5.8280 2.00000 204 5.8723 2.00000 205 5.9518 2.00000 206 6.0526 2.00000 207 6.0978 2.00000 208 6.1009 2.00000 209 6.1117 2.00000 210 6.1325 2.00000 211 6.1491 2.00000 212 6.1593 2.00000 213 6.1748 2.00000 214 6.1841 2.00000 215 6.1956 2.00000 216 6.2011 2.00000 217 6.2180 2.00000 218 6.2406 2.00000 219 6.3008 2.00000 220 6.3010 2.00000 221 6.3052 2.00000 222 6.3192 2.00000 223 6.4361 2.00000 224 6.4451 2.00000 225 6.4970 2.00000 226 6.5757 2.00000 227 6.5763 2.00000 228 6.6355 2.00000 229 6.6602 2.00000 230 6.6923 2.00000 231 6.7023 2.00000 232 6.7117 2.00000 233 6.7124 2.00000 234 6.7333 2.00000 235 6.7698 2.00000 236 6.7766 2.00000 237 6.8177 2.00000 238 6.8314 2.00000 239 6.8561 2.00000 240 6.9118 2.00000 241 6.9204 2.00000 242 6.9461 2.00000 243 7.0189 2.00000 244 7.1865 2.00000 245 7.1874 2.00000 246 7.1900 2.00000 247 7.1951 2.00000 248 7.2013 2.00000 249 7.2520 2.00000 250 7.2917 2.00000 251 7.4325 2.00000 252 7.5213 2.00000 253 7.6191 2.00000 254 7.6973 2.00000 255 7.7747 2.00000 256 7.9483 2.00000 257 10.7886 0.00000 258 10.8006 0.00000 259 10.8717 0.00000 260 10.8908 0.00000 261 11.0052 0.00000 262 11.1369 0.00000 263 11.3387 0.00000 264 11.3396 0.00000 265 11.4453 0.00000 266 11.4770 0.00000 267 11.4777 0.00000 268 11.4990 0.00000 269 11.5077 0.00000 270 11.5121 0.00000 271 11.6921 0.00000 272 11.7039 0.00000 273 12.2614 0.00000 274 12.2723 0.00000 275 12.3672 0.00000 276 12.3898 0.00000 277 12.4324 0.00000 278 12.5097 0.00000 279 12.5451 0.00000 280 12.5510 0.00000 281 12.7195 0.00000 282 12.7967 0.00000 283 12.8193 0.00000 284 12.8230 0.00000 285 12.8259 0.00000 286 12.8391 0.00000 287 12.9177 0.00000 288 12.9226 0.00000 289 12.9284 0.00000 290 12.9867 0.00000 291 13.1286 0.00000 292 13.1349 0.00000 293 13.1468 0.00000 294 13.1600 0.00000 295 13.1746 0.00000 296 13.1887 0.00000 297 13.2752 0.00000 298 13.2888 0.00000 299 13.2919 0.00000 300 13.4867 0.00000 301 13.6014 0.00000 302 13.6051 0.00000 303 13.6238 0.00000 304 13.6787 0.00000 305 13.6974 0.00000 306 13.7055 0.00000 307 13.7223 0.00000 308 13.7438 0.00000 309 13.7658 0.00000 310 13.9391 0.00000 311 13.9491 0.00000 312 14.0192 0.00000 313 14.0203 0.00000 314 14.0464 0.00000 315 14.0709 0.00000 316 14.1329 0.00000 317 14.1558 0.00000 318 14.3445 0.00000 319 14.4467 0.00000 320 14.4846 0.00000 321 14.5410 0.00000 k-point 9 : 0.0000 0.3333 0.3333 band No. band energies occupation 1 -7.0843 2.00000 2 -6.7284 2.00000 3 -6.6844 2.00000 4 -6.3351 2.00000 5 -6.2931 2.00000 6 -6.2931 2.00000 7 -5.9501 2.00000 8 -5.9501 2.00000 9 -5.9025 2.00000 10 -5.9025 2.00000 11 -5.5686 2.00000 12 -5.5686 2.00000 13 -5.3749 2.00000 14 -5.1779 2.00000 15 -4.9973 2.00000 16 -4.8423 2.00000 17 -4.6620 2.00000 18 -4.6620 2.00000 19 -4.4736 2.00000 20 -4.4454 2.00000 21 -4.4454 2.00000 22 -4.3049 2.00000 23 -4.3049 2.00000 24 -4.2339 2.00000 25 -4.1729 2.00000 26 -4.1729 2.00000 27 -4.1562 2.00000 28 -4.1331 2.00000 29 -4.1331 2.00000 30 -3.9919 2.00000 31 -3.9919 2.00000 32 -3.9264 2.00000 33 -3.8533 2.00000 34 -3.8533 2.00000 35 -3.8142 2.00000 36 -3.8142 2.00000 37 -3.7217 2.00000 38 -3.7217 2.00000 39 -3.6534 2.00000 40 -3.5514 2.00000 41 -3.5514 2.00000 42 -3.5349 2.00000 43 -3.5349 2.00000 44 -3.2818 2.00000 45 -3.2818 2.00000 46 -3.0956 2.00000 47 -3.0956 2.00000 48 -3.0216 2.00000 49 -2.8645 2.00000 50 -2.8645 2.00000 51 -2.8567 2.00000 52 -2.8265 2.00000 53 -2.8265 2.00000 54 -2.6190 2.00000 55 -2.6190 2.00000 56 -2.5309 2.00000 57 -2.5166 2.00000 58 -2.5166 2.00000 59 -2.4429 2.00000 60 -2.4429 2.00000 61 -2.3778 2.00000 62 -2.3778 2.00000 63 -2.3295 2.00000 64 -2.3295 2.00000 65 -0.1032 2.00000 66 -0.1032 2.00000 67 0.0244 2.00000 68 0.2859 2.00000 69 0.2859 2.00000 70 0.3587 2.00000 71 0.3587 2.00000 72 0.3631 2.00000 73 0.4078 2.00000 74 0.4990 2.00000 75 0.4990 2.00000 76 0.5773 2.00000 77 0.5773 2.00000 78 0.6590 2.00000 79 0.8128 2.00000 80 0.8128 2.00000 81 0.8216 2.00000 82 0.8216 2.00000 83 0.8554 2.00000 84 0.8610 2.00000 85 0.8610 2.00000 86 0.9359 2.00000 87 0.9359 2.00000 88 1.0548 2.00000 89 1.0548 2.00000 90 1.1038 2.00000 91 1.1038 2.00000 92 1.1396 2.00000 93 1.2051 2.00000 94 1.2051 2.00000 95 1.2375 2.00000 96 1.2375 2.00000 97 1.3051 2.00000 98 1.3564 2.00000 99 1.3564 2.00000 100 1.5721 2.00000 101 1.5721 2.00000 102 1.8131 2.00000 103 1.8131 2.00000 104 1.8193 2.00000 105 1.8305 2.00000 106 1.8305 2.00000 107 1.9403 2.00000 108 1.9670 2.00000 109 1.9670 2.00000 110 2.0886 2.00000 111 2.1018 2.00000 112 2.2102 2.00000 113 2.2102 2.00000 114 2.3610 2.00000 115 2.3610 2.00000 116 2.7898 2.00000 117 2.7898 2.00000 118 2.9159 2.00000 119 2.9159 2.00000 120 3.0168 2.00000 121 3.0168 2.00000 122 3.0305 2.00000 123 3.1545 2.00000 124 3.1916 2.00000 125 3.1916 2.00000 126 3.2924 2.00000 127 3.4014 2.00000 128 3.4014 2.00000 129 3.5580 2.00000 130 3.5580 2.00000 131 3.5847 2.00000 132 3.5847 2.00000 133 3.6087 2.00000 134 3.6087 2.00000 135 3.6282 2.00000 136 3.6282 2.00000 137 3.6403 2.00000 138 3.6403 2.00000 139 3.6508 2.00000 140 3.6508 2.00000 141 3.8271 2.00000 142 3.8271 2.00000 143 3.9158 2.00000 144 3.9158 2.00000 145 4.0368 2.00000 146 4.0368 2.00000 147 4.0853 2.00000 148 4.0853 2.00000 149 4.1033 2.00000 150 4.1033 2.00000 151 4.1044 2.00000 152 4.1744 2.00000 153 4.1744 2.00000 154 4.3371 2.00000 155 4.3371 2.00000 156 4.3877 2.00000 157 4.3877 2.00000 158 4.4552 2.00000 159 4.4552 2.00000 160 4.4557 2.00000 161 4.5306 2.00000 162 4.5306 2.00000 163 4.5583 2.00000 164 4.5583 2.00000 165 4.5675 2.00000 166 4.5675 2.00000 167 4.6081 2.00000 168 4.6081 2.00000 169 4.7813 2.00000 170 4.7834 2.00000 171 4.7834 2.00000 172 4.8217 2.00000 173 4.8217 2.00000 174 5.0323 2.00000 175 5.1022 2.00000 176 5.1022 2.00000 177 5.1443 2.00000 178 5.1533 2.00000 179 5.1533 2.00000 180 5.2281 2.00000 181 5.2281 2.00000 182 5.2789 2.00000 183 5.2789 2.00000 184 5.3057 2.00000 185 5.3195 2.00000 186 5.3195 2.00000 187 5.3342 2.00000 188 5.3451 2.00000 189 5.5389 2.00000 190 5.5389 2.00000 191 5.5666 2.00000 192 5.6091 2.00000 193 5.6661 2.00000 194 5.7964 2.00000 195 5.7964 2.00000 196 5.8140 2.00000 197 5.8140 2.00000 198 5.9433 2.00000 199 5.9433 2.00000 200 6.0227 2.00000 201 6.0227 2.00000 202 6.0772 2.00000 203 6.0772 2.00000 204 6.0957 2.00000 205 6.0957 2.00000 206 6.1393 2.00000 207 6.1536 2.00000 208 6.1536 2.00000 209 6.1811 2.00000 210 6.2379 2.00000 211 6.2437 2.00000 212 6.2437 2.00000 213 6.2793 2.00000 214 6.2966 2.00000 215 6.2966 2.00000 216 6.2966 2.00000 217 6.3420 2.00000 218 6.3898 2.00000 219 6.3898 2.00000 220 6.4644 2.00000 221 6.4644 2.00000 222 6.5105 2.00000 223 6.5105 2.00000 224 6.5125 2.00000 225 6.5125 2.00000 226 6.5192 2.00000 227 6.5218 2.00000 228 6.5227 2.00000 229 6.5490 2.00000 230 6.5490 2.00000 231 6.5799 2.00000 232 6.7126 2.00000 233 6.7126 2.00000 234 6.7162 2.00000 235 6.7175 2.00000 236 6.8360 2.00000 237 6.9180 2.00000 238 6.9180 2.00000 239 6.9559 2.00000 240 6.9583 2.00000 241 6.9583 2.00000 242 7.0498 2.00000 243 7.1126 2.00000 244 7.1126 2.00000 245 7.1565 2.00000 246 7.2806 2.00000 247 7.2806 2.00000 248 7.3068 2.00000 249 7.3290 2.00000 250 7.4150 2.00000 251 7.4540 2.00000 252 7.4540 2.00000 253 7.6244 2.00000 254 7.6429 2.00000 255 7.7038 2.00000 256 7.9308 2.00000 257 10.7308 0.00000 258 10.8178 0.00000 259 11.0421 0.00000 260 11.0421 0.00000 261 11.1467 0.00000 262 11.1732 0.00000 263 11.1733 0.00000 264 11.3573 0.00000 265 11.6645 0.00000 266 11.6645 0.00000 267 11.6763 0.00000 268 11.6763 0.00000 269 11.8362 0.00000 270 11.8362 0.00000 271 11.8929 0.00000 272 11.8929 0.00000 273 11.9191 0.00000 274 11.9191 0.00000 275 12.0050 0.00000 276 12.0050 0.00000 277 12.1097 0.00000 278 12.1097 0.00000 279 12.2281 0.00000 280 12.2604 0.00000 281 12.2604 0.00000 282 12.3983 0.00000 283 12.3983 0.00000 284 12.4798 0.00000 285 12.4798 0.00000 286 12.5760 0.00000 287 12.5760 0.00000 288 12.6853 0.00000 289 12.8440 0.00000 290 12.8440 0.00000 291 12.8670 0.00000 292 12.8856 0.00000 293 13.1098 0.00000 294 13.1166 0.00000 295 13.1166 0.00000 296 13.2710 0.00000 297 13.2710 0.00000 298 13.2764 0.00000 299 13.2764 0.00000 300 13.3307 0.00000 301 13.3441 0.00000 302 13.3441 0.00000 303 13.5149 0.00000 304 13.6028 0.00000 305 13.6030 0.00000 306 13.6030 0.00000 307 13.7371 0.00000 308 13.8191 0.00000 309 13.8459 0.00000 310 13.8600 0.00000 311 13.9029 0.00000 312 13.9030 0.00000 313 13.9656 0.00000 314 13.9656 0.00000 315 14.0476 0.00000 316 14.1309 0.00000 317 14.1890 0.00000 318 14.2589 0.00000 319 14.3791 0.00000 320 14.3950 0.00000 321 14.6024 0.00000 k-point 10 : 0.0000 -0.3333 0.3333 band No. band energies occupation 1 -7.0837 2.00000 2 -6.7297 2.00000 3 -6.6855 2.00000 4 -6.3326 2.00000 5 -6.2924 2.00000 6 -6.2924 2.00000 7 -5.9517 2.00000 8 -5.9517 2.00000 9 -5.9040 2.00000 10 -5.9040 2.00000 11 -5.5652 2.00000 12 -5.5652 2.00000 13 -5.3707 2.00000 14 -5.1755 2.00000 15 -5.0060 2.00000 16 -4.8478 2.00000 17 -4.6567 2.00000 18 -4.6567 2.00000 19 -4.4814 2.00000 20 -4.4422 2.00000 21 -4.4422 2.00000 22 -4.3159 2.00000 23 -4.3159 2.00000 24 -4.2365 2.00000 25 -4.1710 2.00000 26 -4.1710 2.00000 27 -4.1404 2.00000 28 -4.1404 2.00000 29 -4.1398 2.00000 30 -3.9954 2.00000 31 -3.9954 2.00000 32 -3.9206 2.00000 33 -3.8573 2.00000 34 -3.8572 2.00000 35 -3.8237 2.00000 36 -3.8237 2.00000 37 -3.7148 2.00000 38 -3.7148 2.00000 39 -3.6342 2.00000 40 -3.5548 2.00000 41 -3.5548 2.00000 42 -3.5153 2.00000 43 -3.5153 2.00000 44 -3.2741 2.00000 45 -3.2741 2.00000 46 -3.0717 2.00000 47 -3.0717 2.00000 48 -3.0538 2.00000 49 -2.8764 2.00000 50 -2.8720 2.00000 51 -2.8720 2.00000 52 -2.8204 2.00000 53 -2.8204 2.00000 54 -2.6539 2.00000 55 -2.6539 2.00000 56 -2.5143 2.00000 57 -2.5143 2.00000 58 -2.5054 2.00000 59 -2.4653 2.00000 60 -2.4653 2.00000 61 -2.3811 2.00000 62 -2.3811 2.00000 63 -2.3056 2.00000 64 -2.3056 2.00000 65 -0.0602 2.00000 66 -0.0602 2.00000 67 0.0903 2.00000 68 0.2475 2.00000 69 0.2475 2.00000 70 0.3116 2.00000 71 0.3116 2.00000 72 0.3454 2.00000 73 0.3712 2.00000 74 0.6057 2.00000 75 0.6057 2.00000 76 0.6260 2.00000 77 0.6260 2.00000 78 0.6385 2.00000 79 0.7336 2.00000 80 0.7336 2.00000 81 0.7907 2.00000 82 0.7907 2.00000 83 0.9216 2.00000 84 0.9216 2.00000 85 0.9222 2.00000 86 0.9508 2.00000 87 0.9508 2.00000 88 0.9823 2.00000 89 0.9823 2.00000 90 1.0670 2.00000 91 1.0670 2.00000 92 1.0728 2.00000 93 1.1222 2.00000 94 1.1222 2.00000 95 1.2254 2.00000 96 1.2423 2.00000 97 1.2423 2.00000 98 1.3690 2.00000 99 1.3690 2.00000 100 1.6338 2.00000 101 1.6338 2.00000 102 1.8413 2.00000 103 1.8413 2.00000 104 1.8761 2.00000 105 1.9011 2.00000 106 1.9011 2.00000 107 1.9248 2.00000 108 2.0301 2.00000 109 2.0301 2.00000 110 2.1437 2.00000 111 2.1707 2.00000 112 2.1774 2.00000 113 2.1774 2.00000 114 2.2927 2.00000 115 2.2927 2.00000 116 2.7989 2.00000 117 2.7989 2.00000 118 2.8955 2.00000 119 2.8955 2.00000 120 2.9268 2.00000 121 2.9957 2.00000 122 2.9957 2.00000 123 3.1098 2.00000 124 3.1651 2.00000 125 3.1651 2.00000 126 3.3347 2.00000 127 3.3347 2.00000 128 3.3532 2.00000 129 3.5867 2.00000 130 3.5867 2.00000 131 3.5882 2.00000 132 3.5882 2.00000 133 3.6135 2.00000 134 3.6135 2.00000 135 3.6152 2.00000 136 3.6152 2.00000 137 3.6413 2.00000 138 3.6413 2.00000 139 3.6904 2.00000 140 3.6904 2.00000 141 3.8207 2.00000 142 3.8207 2.00000 143 3.9237 2.00000 144 3.9237 2.00000 145 4.0982 2.00000 146 4.0982 2.00000 147 4.1007 2.00000 148 4.1007 2.00000 149 4.1154 2.00000 150 4.1154 2.00000 151 4.2082 2.00000 152 4.2447 2.00000 153 4.2447 2.00000 154 4.3072 2.00000 155 4.3072 2.00000 156 4.3855 2.00000 157 4.3924 2.00000 158 4.3924 2.00000 159 4.4270 2.00000 160 4.4270 2.00000 161 4.4933 2.00000 162 4.4933 2.00000 163 4.4982 2.00000 164 4.4982 2.00000 165 4.5477 2.00000 166 4.5477 2.00000 167 4.5789 2.00000 168 4.5789 2.00000 169 4.7234 2.00000 170 4.7922 2.00000 171 4.7922 2.00000 172 4.8817 2.00000 173 4.8817 2.00000 174 5.0331 2.00000 175 5.1358 2.00000 176 5.1461 2.00000 177 5.1461 2.00000 178 5.1539 2.00000 179 5.1539 2.00000 180 5.1767 2.00000 181 5.1767 2.00000 182 5.3040 2.00000 183 5.3237 2.00000 184 5.3293 2.00000 185 5.3293 2.00000 186 5.3435 2.00000 187 5.4111 2.00000 188 5.4111 2.00000 189 5.5378 2.00000 190 5.5378 2.00000 191 5.6125 2.00000 192 5.6286 2.00000 193 5.6448 2.00000 194 5.8041 2.00000 195 5.8041 2.00000 196 5.8048 2.00000 197 5.8048 2.00000 198 5.8247 2.00000 199 5.8247 2.00000 200 6.0189 2.00000 201 6.0189 2.00000 202 6.0386 2.00000 203 6.0386 2.00000 204 6.0699 2.00000 205 6.0699 2.00000 206 6.1441 2.00000 207 6.1830 2.00000 208 6.1830 2.00000 209 6.1896 2.00000 210 6.2419 2.00000 211 6.2548 2.00000 212 6.2548 2.00000 213 6.2692 2.00000 214 6.2692 2.00000 215 6.2780 2.00000 216 6.3142 2.00000 217 6.3317 2.00000 218 6.3317 2.00000 219 6.3444 2.00000 220 6.3908 2.00000 221 6.3908 2.00000 222 6.4468 2.00000 223 6.4468 2.00000 224 6.5112 2.00000 225 6.5182 2.00000 226 6.5748 2.00000 227 6.6035 2.00000 228 6.6035 2.00000 229 6.6059 2.00000 230 6.6059 2.00000 231 6.6272 2.00000 232 6.6905 2.00000 233 6.7134 2.00000 234 6.7663 2.00000 235 6.7663 2.00000 236 6.8343 2.00000 237 6.9052 2.00000 238 6.9052 2.00000 239 6.9645 2.00000 240 7.0534 2.00000 241 7.0537 2.00000 242 7.0537 2.00000 243 7.0741 2.00000 244 7.1894 2.00000 245 7.1894 2.00000 246 7.2579 2.00000 247 7.2579 2.00000 248 7.2769 2.00000 249 7.3187 2.00000 250 7.3560 2.00000 251 7.3637 2.00000 252 7.3637 2.00000 253 7.6124 2.00000 254 7.6958 2.00000 255 7.7479 2.00000 256 7.9384 2.00000 257 10.7071 0.00000 258 10.8555 0.00000 259 11.0353 0.00000 260 11.0354 0.00000 261 11.1695 0.00000 262 11.1822 0.00000 263 11.1822 0.00000 264 11.3142 0.00000 265 11.6447 0.00000 266 11.6447 0.00000 267 11.6734 0.00000 268 11.6734 0.00000 269 11.8210 0.00000 270 11.8210 0.00000 271 11.8935 0.00000 272 11.8935 0.00000 273 11.9204 0.00000 274 11.9204 0.00000 275 12.0299 0.00000 276 12.0299 0.00000 277 12.1230 0.00000 278 12.1230 0.00000 279 12.2092 0.00000 280 12.2694 0.00000 281 12.2694 0.00000 282 12.4042 0.00000 283 12.4042 0.00000 284 12.4633 0.00000 285 12.4633 0.00000 286 12.5705 0.00000 287 12.5706 0.00000 288 12.7143 0.00000 289 12.8590 0.00000 290 12.8590 0.00000 291 12.8677 0.00000 292 12.8718 0.00000 293 13.0524 0.00000 294 13.0524 0.00000 295 13.1335 0.00000 296 13.2720 0.00000 297 13.2720 0.00000 298 13.2785 0.00000 299 13.2785 0.00000 300 13.3224 0.00000 301 13.4027 0.00000 302 13.4027 0.00000 303 13.5093 0.00000 304 13.6164 0.00000 305 13.6178 0.00000 306 13.6178 0.00000 307 13.7472 0.00000 308 13.8104 0.00000 309 13.8104 0.00000 310 13.8510 0.00000 311 13.8951 0.00000 312 13.9428 0.00000 313 13.9587 0.00000 314 13.9587 0.00000 315 14.0644 0.00000 316 14.1100 0.00000 317 14.2863 0.00000 318 14.2863 0.00000 319 14.3673 0.00000 320 14.5406 0.00000 321 14.5459 0.00000 k-point 11 : 0.3333 0.3333 0.3333 band No. band energies occupation 1 -6.9951 2.00000 2 -6.7294 2.00000 3 -6.6404 2.00000 4 -6.5961 2.00000 5 -6.3784 2.00000 6 -6.3332 2.00000 7 -6.2482 2.00000 8 -5.9899 2.00000 9 -5.6992 2.00000 10 -5.3717 2.00000 11 -5.3185 2.00000 12 -5.2925 2.00000 13 -5.0943 2.00000 14 -5.0495 2.00000 15 -5.0039 2.00000 16 -4.9732 2.00000 17 -4.9166 2.00000 18 -4.8464 2.00000 19 -4.7606 2.00000 20 -4.6815 2.00000 21 -4.6795 2.00000 22 -4.6115 2.00000 23 -4.5193 2.00000 24 -4.3956 2.00000 25 -4.3422 2.00000 26 -4.1750 2.00000 27 -4.1676 2.00000 28 -4.1549 2.00000 29 -4.0813 2.00000 30 -3.9220 2.00000 31 -3.9174 2.00000 32 -3.8639 2.00000 33 -3.8503 2.00000 34 -3.8486 2.00000 35 -3.7593 2.00000 36 -3.6389 2.00000 37 -3.6280 2.00000 38 -3.5835 2.00000 39 -3.5140 2.00000 40 -3.4673 2.00000 41 -3.4231 2.00000 42 -3.3838 2.00000 43 -3.3250 2.00000 44 -3.2526 2.00000 45 -3.2038 2.00000 46 -3.1365 2.00000 47 -3.0829 2.00000 48 -2.9638 2.00000 49 -2.8713 2.00000 50 -2.8371 2.00000 51 -2.8203 2.00000 52 -2.8070 2.00000 53 -2.7982 2.00000 54 -2.6616 2.00000 55 -2.6386 2.00000 56 -2.6178 2.00000 57 -2.5711 2.00000 58 -2.5493 2.00000 59 -2.5106 2.00000 60 -2.4900 2.00000 61 -2.4623 2.00000 62 -2.4277 2.00000 63 -2.3924 2.00000 64 -2.3691 2.00000 65 0.0077 2.00000 66 0.0945 2.00000 67 0.2585 2.00000 68 0.2603 2.00000 69 0.2869 2.00000 70 0.2905 2.00000 71 0.3556 2.00000 72 0.4231 2.00000 73 0.4359 2.00000 74 0.4739 2.00000 75 0.5208 2.00000 76 0.5508 2.00000 77 0.5869 2.00000 78 0.6436 2.00000 79 0.6499 2.00000 80 0.7259 2.00000 81 0.7389 2.00000 82 0.7915 2.00000 83 0.8380 2.00000 84 0.8947 2.00000 85 0.9080 2.00000 86 0.9096 2.00000 87 0.9663 2.00000 88 1.0275 2.00000 89 1.0459 2.00000 90 1.0577 2.00000 91 1.1123 2.00000 92 1.1855 2.00000 93 1.2079 2.00000 94 1.2314 2.00000 95 1.2408 2.00000 96 1.2533 2.00000 97 1.2751 2.00000 98 1.3288 2.00000 99 1.3291 2.00000 100 1.3357 2.00000 101 1.3889 2.00000 102 1.8078 2.00000 103 1.8165 2.00000 104 1.8366 2.00000 105 1.8659 2.00000 106 1.9393 2.00000 107 1.9952 2.00000 108 2.1275 2.00000 109 2.1292 2.00000 110 2.1333 2.00000 111 2.1377 2.00000 112 2.1493 2.00000 113 2.1581 2.00000 114 2.1882 2.00000 115 2.5102 2.00000 116 2.6314 2.00000 117 2.6567 2.00000 118 2.7916 2.00000 119 2.7988 2.00000 120 2.8387 2.00000 121 2.9526 2.00000 122 3.0112 2.00000 123 3.1170 2.00000 124 3.1252 2.00000 125 3.1489 2.00000 126 3.1537 2.00000 127 3.1672 2.00000 128 3.1740 2.00000 129 3.3402 2.00000 130 3.3423 2.00000 131 3.3638 2.00000 132 3.4186 2.00000 133 3.4760 2.00000 134 3.5331 2.00000 135 3.5757 2.00000 136 3.5844 2.00000 137 3.6225 2.00000 138 3.7677 2.00000 139 3.9087 2.00000 140 3.9312 2.00000 141 3.9347 2.00000 142 3.9772 2.00000 143 3.9986 2.00000 144 4.0063 2.00000 145 4.1233 2.00000 146 4.1285 2.00000 147 4.1796 2.00000 148 4.2332 2.00000 149 4.2407 2.00000 150 4.2913 2.00000 151 4.3428 2.00000 152 4.3679 2.00000 153 4.3770 2.00000 154 4.3910 2.00000 155 4.3941 2.00000 156 4.4287 2.00000 157 4.4632 2.00000 158 4.4996 2.00000 159 4.5019 2.00000 160 4.5028 2.00000 161 4.5070 2.00000 162 4.5820 2.00000 163 4.6247 2.00000 164 4.7203 2.00000 165 4.7308 2.00000 166 4.7426 2.00000 167 4.7793 2.00000 168 4.7932 2.00000 169 4.8761 2.00000 170 4.9138 2.00000 171 4.9579 2.00000 172 4.9680 2.00000 173 5.0684 2.00000 174 5.0884 2.00000 175 5.1357 2.00000 176 5.1406 2.00000 177 5.1443 2.00000 178 5.1773 2.00000 179 5.1812 2.00000 180 5.1883 2.00000 181 5.2603 2.00000 182 5.3060 2.00000 183 5.3161 2.00000 184 5.3166 2.00000 185 5.3315 2.00000 186 5.3339 2.00000 187 5.3698 2.00000 188 5.4204 2.00000 189 5.4619 2.00000 190 5.4913 2.00000 191 5.5383 2.00000 192 5.5986 2.00000 193 5.5986 2.00000 194 5.6120 2.00000 195 5.6920 2.00000 196 5.7968 2.00000 197 5.8268 2.00000 198 5.8379 2.00000 199 5.8998 2.00000 200 5.9013 2.00000 201 5.9176 2.00000 202 6.0409 2.00000 203 6.0697 2.00000 204 6.0801 2.00000 205 6.0869 2.00000 206 6.0904 2.00000 207 6.1337 2.00000 208 6.1425 2.00000 209 6.1470 2.00000 210 6.1530 2.00000 211 6.1540 2.00000 212 6.1740 2.00000 213 6.1938 2.00000 214 6.2049 2.00000 215 6.2780 2.00000 216 6.2784 2.00000 217 6.3754 2.00000 218 6.3930 2.00000 219 6.3976 2.00000 220 6.3993 2.00000 221 6.4049 2.00000 222 6.4087 2.00000 223 6.4266 2.00000 224 6.4633 2.00000 225 6.5087 2.00000 226 6.5319 2.00000 227 6.5389 2.00000 228 6.5401 2.00000 229 6.5456 2.00000 230 6.5911 2.00000 231 6.5980 2.00000 232 6.6095 2.00000 233 6.6222 2.00000 234 6.6845 2.00000 235 6.6915 2.00000 236 6.7081 2.00000 237 6.7301 2.00000 238 6.7719 2.00000 239 6.8160 2.00000 240 6.8548 2.00000 241 6.9424 2.00000 242 6.9492 2.00000 243 7.0120 2.00000 244 7.0627 2.00000 245 7.1494 2.00000 246 7.1734 2.00000 247 7.1736 2.00000 248 7.3005 2.00000 249 7.3832 2.00000 250 7.3862 2.00000 251 7.4280 2.00000 252 7.4449 2.00000 253 7.5118 2.00000 254 7.6703 2.00000 255 7.7025 2.00000 256 7.8095 2.00000 257 10.9327 0.00000 258 11.0469 0.00000 259 11.1448 0.00000 260 11.1631 0.00000 261 11.2953 0.00000 262 11.3011 0.00000 263 11.3202 0.00000 264 11.5294 0.00000 265 11.5591 0.00000 266 11.5722 0.00000 267 11.6188 0.00000 268 11.6664 0.00000 269 11.6758 0.00000 270 11.6773 0.00000 271 11.6827 0.00000 272 11.7863 0.00000 273 11.8178 0.00000 274 11.8923 0.00000 275 11.9071 0.00000 276 11.9735 0.00000 277 12.0269 0.00000 278 12.1188 0.00000 279 12.2479 0.00000 280 12.4312 0.00000 281 12.4463 0.00000 282 12.6839 0.00000 283 12.7045 0.00000 284 12.8291 0.00000 285 12.8712 0.00000 286 12.9473 0.00000 287 12.9772 0.00000 288 13.0120 0.00000 289 13.0149 0.00000 290 13.0423 0.00000 291 13.1172 0.00000 292 13.1214 0.00000 293 13.2135 0.00000 294 13.2347 0.00000 295 13.2637 0.00000 296 13.2909 0.00000 297 13.2917 0.00000 298 13.3122 0.00000 299 13.3201 0.00000 300 13.4477 0.00000 301 13.5923 0.00000 302 13.6053 0.00000 303 13.6242 0.00000 304 13.6593 0.00000 305 13.6864 0.00000 306 13.7100 0.00000 307 13.8048 0.00000 308 13.8467 0.00000 309 13.8513 0.00000 310 13.8634 0.00000 311 13.8909 0.00000 312 13.8948 0.00000 313 13.9023 0.00000 314 14.0543 0.00000 315 14.0555 0.00000 316 14.1362 0.00000 317 14.2427 0.00000 318 14.3204 0.00000 319 14.3221 0.00000 320 14.5381 0.00000 321 14.7162 0.00000 k-point 12 : -0.3333 -0.3333 0.3333 band No. band energies occupation 1 -6.9945 2.00000 2 -6.7287 2.00000 3 -6.6417 2.00000 4 -6.5973 2.00000 5 -6.3799 2.00000 6 -6.3345 2.00000 7 -6.2455 2.00000 8 -5.9870 2.00000 9 -5.6982 2.00000 10 -5.3738 2.00000 11 -5.3204 2.00000 12 -5.2882 2.00000 13 -5.0918 2.00000 14 -5.0449 2.00000 15 -4.9995 2.00000 16 -4.9719 2.00000 17 -4.9255 2.00000 18 -4.8437 2.00000 19 -4.7662 2.00000 20 -4.6890 2.00000 21 -4.6844 2.00000 22 -4.6142 2.00000 23 -4.5255 2.00000 24 -4.4036 2.00000 25 -4.3361 2.00000 26 -4.1761 2.00000 27 -4.1684 2.00000 28 -4.1575 2.00000 29 -4.0646 2.00000 30 -3.9249 2.00000 31 -3.9131 2.00000 32 -3.8623 2.00000 33 -3.8462 2.00000 34 -3.8443 2.00000 35 -3.7529 2.00000 36 -3.6485 2.00000 37 -3.6215 2.00000 38 -3.5638 2.00000 39 -3.5268 2.00000 40 -3.4678 2.00000 41 -3.4342 2.00000 42 -3.3628 2.00000 43 -3.3190 2.00000 44 -3.2507 2.00000 45 -3.1810 2.00000 46 -3.1492 2.00000 47 -3.0874 2.00000 48 -2.9962 2.00000 49 -2.8615 2.00000 50 -2.8403 2.00000 51 -2.8181 2.00000 52 -2.8098 2.00000 53 -2.8020 2.00000 54 -2.6731 2.00000 55 -2.6595 2.00000 56 -2.6236 2.00000 57 -2.6056 2.00000 58 -2.5382 2.00000 59 -2.5225 2.00000 60 -2.4647 2.00000 61 -2.4504 2.00000 62 -2.4062 2.00000 63 -2.3906 2.00000 64 -2.3676 2.00000 65 -0.0279 2.00000 66 0.1643 2.00000 67 0.2624 2.00000 68 0.2800 2.00000 69 0.3093 2.00000 70 0.3147 2.00000 71 0.3712 2.00000 72 0.4079 2.00000 73 0.4444 2.00000 74 0.4837 2.00000 75 0.5218 2.00000 76 0.5307 2.00000 77 0.5699 2.00000 78 0.6216 2.00000 79 0.6539 2.00000 80 0.6665 2.00000 81 0.7042 2.00000 82 0.7985 2.00000 83 0.8542 2.00000 84 0.8754 2.00000 85 0.8820 2.00000 86 0.9628 2.00000 87 1.0092 2.00000 88 1.0396 2.00000 89 1.0480 2.00000 90 1.0648 2.00000 91 1.1186 2.00000 92 1.1376 2.00000 93 1.1929 2.00000 94 1.2073 2.00000 95 1.2438 2.00000 96 1.2480 2.00000 97 1.2627 2.00000 98 1.2713 2.00000 99 1.2815 2.00000 100 1.3570 2.00000 101 1.4020 2.00000 102 1.7723 2.00000 103 1.7993 2.00000 104 1.8636 2.00000 105 1.8930 2.00000 106 1.9643 2.00000 107 1.9786 2.00000 108 2.1083 2.00000 109 2.1124 2.00000 110 2.1505 2.00000 111 2.1822 2.00000 112 2.2153 2.00000 113 2.2416 2.00000 114 2.2514 2.00000 115 2.5387 2.00000 116 2.6466 2.00000 117 2.6761 2.00000 118 2.7258 2.00000 119 2.7714 2.00000 120 2.7974 2.00000 121 2.9141 2.00000 122 3.0044 2.00000 123 3.0788 2.00000 124 3.0962 2.00000 125 3.1076 2.00000 126 3.1134 2.00000 127 3.1395 2.00000 128 3.2118 2.00000 129 3.3531 2.00000 130 3.3779 2.00000 131 3.3946 2.00000 132 3.4033 2.00000 133 3.4250 2.00000 134 3.5346 2.00000 135 3.5620 2.00000 136 3.5681 2.00000 137 3.6711 2.00000 138 3.6912 2.00000 139 3.9034 2.00000 140 3.9291 2.00000 141 3.9668 2.00000 142 3.9713 2.00000 143 3.9996 2.00000 144 4.0333 2.00000 145 4.1276 2.00000 146 4.1940 2.00000 147 4.2034 2.00000 148 4.2277 2.00000 149 4.2985 2.00000 150 4.3189 2.00000 151 4.3198 2.00000 152 4.3233 2.00000 153 4.3704 2.00000 154 4.3851 2.00000 155 4.4503 2.00000 156 4.4553 2.00000 157 4.5173 2.00000 158 4.5225 2.00000 159 4.5267 2.00000 160 4.5381 2.00000 161 4.5454 2.00000 162 4.5610 2.00000 163 4.5783 2.00000 164 4.6781 2.00000 165 4.6805 2.00000 166 4.7703 2.00000 167 4.7717 2.00000 168 4.7928 2.00000 169 4.8820 2.00000 170 4.9188 2.00000 171 4.9288 2.00000 172 4.9540 2.00000 173 5.0297 2.00000 174 5.1133 2.00000 175 5.1393 2.00000 176 5.1565 2.00000 177 5.1748 2.00000 178 5.1769 2.00000 179 5.2017 2.00000 180 5.2229 2.00000 181 5.2746 2.00000 182 5.2771 2.00000 183 5.2771 2.00000 184 5.2815 2.00000 185 5.3100 2.00000 186 5.3169 2.00000 187 5.3231 2.00000 188 5.4287 2.00000 189 5.4307 2.00000 190 5.4362 2.00000 191 5.5564 2.00000 192 5.6104 2.00000 193 5.6120 2.00000 194 5.6825 2.00000 195 5.7549 2.00000 196 5.8089 2.00000 197 5.8164 2.00000 198 5.8394 2.00000 199 5.9256 2.00000 200 5.9297 2.00000 201 5.9484 2.00000 202 5.9677 2.00000 203 5.9843 2.00000 204 6.0438 2.00000 205 6.0621 2.00000 206 6.0651 2.00000 207 6.0875 2.00000 208 6.0883 2.00000 209 6.1114 2.00000 210 6.1210 2.00000 211 6.1249 2.00000 212 6.1317 2.00000 213 6.1429 2.00000 214 6.2145 2.00000 215 6.2869 2.00000 216 6.2975 2.00000 217 6.3282 2.00000 218 6.3609 2.00000 219 6.4106 2.00000 220 6.4158 2.00000 221 6.4674 2.00000 222 6.4856 2.00000 223 6.4890 2.00000 224 6.5189 2.00000 225 6.5380 2.00000 226 6.5442 2.00000 227 6.5445 2.00000 228 6.5784 2.00000 229 6.5791 2.00000 230 6.5929 2.00000 231 6.6271 2.00000 232 6.6290 2.00000 233 6.6450 2.00000 234 6.6925 2.00000 235 6.6970 2.00000 236 6.7055 2.00000 237 6.7695 2.00000 238 6.7844 2.00000 239 6.8413 2.00000 240 6.8660 2.00000 241 6.8989 2.00000 242 6.9573 2.00000 243 7.0414 2.00000 244 7.0501 2.00000 245 7.0615 2.00000 246 7.0784 2.00000 247 7.1848 2.00000 248 7.3101 2.00000 249 7.3390 2.00000 250 7.3956 2.00000 251 7.3984 2.00000 252 7.4818 2.00000 253 7.5429 2.00000 254 7.6304 2.00000 255 7.7085 2.00000 256 7.8444 2.00000 257 10.9252 0.00000 258 11.0617 0.00000 259 11.1473 0.00000 260 11.1513 0.00000 261 11.2823 0.00000 262 11.3111 0.00000 263 11.3422 0.00000 264 11.5306 0.00000 265 11.5466 0.00000 266 11.5924 0.00000 267 11.6206 0.00000 268 11.6468 0.00000 269 11.6629 0.00000 270 11.6704 0.00000 271 11.6937 0.00000 272 11.7656 0.00000 273 11.8080 0.00000 274 11.9058 0.00000 275 11.9192 0.00000 276 11.9745 0.00000 277 12.0268 0.00000 278 12.1075 0.00000 279 12.2389 0.00000 280 12.4212 0.00000 281 12.4496 0.00000 282 12.6538 0.00000 283 12.6900 0.00000 284 12.8077 0.00000 285 12.8805 0.00000 286 12.9538 0.00000 287 13.0082 0.00000 288 13.0168 0.00000 289 13.0428 0.00000 290 13.0749 0.00000 291 13.1091 0.00000 292 13.1202 0.00000 293 13.2066 0.00000 294 13.2204 0.00000 295 13.2573 0.00000 296 13.2636 0.00000 297 13.2895 0.00000 298 13.3243 0.00000 299 13.3385 0.00000 300 13.4869 0.00000 301 13.5624 0.00000 302 13.6053 0.00000 303 13.6799 0.00000 304 13.6861 0.00000 305 13.6888 0.00000 306 13.7009 0.00000 307 13.8081 0.00000 308 13.8202 0.00000 309 13.8910 0.00000 310 13.8996 0.00000 311 13.9001 0.00000 312 13.9044 0.00000 313 13.9404 0.00000 314 14.0369 0.00000 315 14.0460 0.00000 316 14.0792 0.00000 317 14.1269 0.00000 318 14.1556 0.00000 319 14.2254 0.00000 320 14.2865 0.00000 321 14.3542 0.00000 k-point 13 : -0.3333 0.3333 -0.3333 band No. band energies occupation 1 -6.9945 2.00000 2 -6.7287 2.00000 3 -6.6417 2.00000 4 -6.5973 2.00000 5 -6.3799 2.00000 6 -6.3345 2.00000 7 -6.2455 2.00000 8 -5.9870 2.00000 9 -5.6982 2.00000 10 -5.3738 2.00000 11 -5.3204 2.00000 12 -5.2882 2.00000 13 -5.0918 2.00000 14 -5.0449 2.00000 15 -4.9995 2.00000 16 -4.9719 2.00000 17 -4.9255 2.00000 18 -4.8437 2.00000 19 -4.7662 2.00000 20 -4.6890 2.00000 21 -4.6844 2.00000 22 -4.6142 2.00000 23 -4.5255 2.00000 24 -4.4036 2.00000 25 -4.3361 2.00000 26 -4.1761 2.00000 27 -4.1684 2.00000 28 -4.1575 2.00000 29 -4.0646 2.00000 30 -3.9249 2.00000 31 -3.9131 2.00000 32 -3.8623 2.00000 33 -3.8462 2.00000 34 -3.8443 2.00000 35 -3.7529 2.00000 36 -3.6485 2.00000 37 -3.6215 2.00000 38 -3.5638 2.00000 39 -3.5268 2.00000 40 -3.4678 2.00000 41 -3.4342 2.00000 42 -3.3628 2.00000 43 -3.3190 2.00000 44 -3.2507 2.00000 45 -3.1810 2.00000 46 -3.1492 2.00000 47 -3.0874 2.00000 48 -2.9962 2.00000 49 -2.8615 2.00000 50 -2.8403 2.00000 51 -2.8181 2.00000 52 -2.8098 2.00000 53 -2.8020 2.00000 54 -2.6731 2.00000 55 -2.6595 2.00000 56 -2.6236 2.00000 57 -2.6056 2.00000 58 -2.5382 2.00000 59 -2.5225 2.00000 60 -2.4647 2.00000 61 -2.4504 2.00000 62 -2.4062 2.00000 63 -2.3906 2.00000 64 -2.3676 2.00000 65 -0.0279 2.00000 66 0.1643 2.00000 67 0.2624 2.00000 68 0.2800 2.00000 69 0.3093 2.00000 70 0.3147 2.00000 71 0.3712 2.00000 72 0.4079 2.00000 73 0.4444 2.00000 74 0.4837 2.00000 75 0.5218 2.00000 76 0.5307 2.00000 77 0.5699 2.00000 78 0.6216 2.00000 79 0.6539 2.00000 80 0.6665 2.00000 81 0.7042 2.00000 82 0.7985 2.00000 83 0.8542 2.00000 84 0.8754 2.00000 85 0.8820 2.00000 86 0.9628 2.00000 87 1.0092 2.00000 88 1.0396 2.00000 89 1.0480 2.00000 90 1.0648 2.00000 91 1.1186 2.00000 92 1.1376 2.00000 93 1.1929 2.00000 94 1.2073 2.00000 95 1.2438 2.00000 96 1.2480 2.00000 97 1.2627 2.00000 98 1.2713 2.00000 99 1.2815 2.00000 100 1.3570 2.00000 101 1.4020 2.00000 102 1.7723 2.00000 103 1.7993 2.00000 104 1.8636 2.00000 105 1.8930 2.00000 106 1.9643 2.00000 107 1.9786 2.00000 108 2.1083 2.00000 109 2.1124 2.00000 110 2.1505 2.00000 111 2.1822 2.00000 112 2.2153 2.00000 113 2.2416 2.00000 114 2.2514 2.00000 115 2.5387 2.00000 116 2.6466 2.00000 117 2.6761 2.00000 118 2.7258 2.00000 119 2.7714 2.00000 120 2.7974 2.00000 121 2.9141 2.00000 122 3.0044 2.00000 123 3.0788 2.00000 124 3.0962 2.00000 125 3.1076 2.00000 126 3.1134 2.00000 127 3.1395 2.00000 128 3.2118 2.00000 129 3.3531 2.00000 130 3.3779 2.00000 131 3.3946 2.00000 132 3.4033 2.00000 133 3.4250 2.00000 134 3.5346 2.00000 135 3.5620 2.00000 136 3.5681 2.00000 137 3.6711 2.00000 138 3.6912 2.00000 139 3.9034 2.00000 140 3.9291 2.00000 141 3.9668 2.00000 142 3.9713 2.00000 143 3.9996 2.00000 144 4.0333 2.00000 145 4.1276 2.00000 146 4.1940 2.00000 147 4.2034 2.00000 148 4.2277 2.00000 149 4.2985 2.00000 150 4.3189 2.00000 151 4.3198 2.00000 152 4.3233 2.00000 153 4.3704 2.00000 154 4.3851 2.00000 155 4.4503 2.00000 156 4.4553 2.00000 157 4.5173 2.00000 158 4.5225 2.00000 159 4.5267 2.00000 160 4.5381 2.00000 161 4.5454 2.00000 162 4.5610 2.00000 163 4.5783 2.00000 164 4.6781 2.00000 165 4.6805 2.00000 166 4.7703 2.00000 167 4.7717 2.00000 168 4.7928 2.00000 169 4.8820 2.00000 170 4.9188 2.00000 171 4.9288 2.00000 172 4.9540 2.00000 173 5.0297 2.00000 174 5.1133 2.00000 175 5.1393 2.00000 176 5.1565 2.00000 177 5.1748 2.00000 178 5.1769 2.00000 179 5.2017 2.00000 180 5.2229 2.00000 181 5.2746 2.00000 182 5.2771 2.00000 183 5.2771 2.00000 184 5.2815 2.00000 185 5.3100 2.00000 186 5.3169 2.00000 187 5.3231 2.00000 188 5.4287 2.00000 189 5.4307 2.00000 190 5.4362 2.00000 191 5.5564 2.00000 192 5.6104 2.00000 193 5.6120 2.00000 194 5.6825 2.00000 195 5.7549 2.00000 196 5.8089 2.00000 197 5.8164 2.00000 198 5.8394 2.00000 199 5.9256 2.00000 200 5.9297 2.00000 201 5.9484 2.00000 202 5.9677 2.00000 203 5.9843 2.00000 204 6.0438 2.00000 205 6.0621 2.00000 206 6.0651 2.00000 207 6.0875 2.00000 208 6.0883 2.00000 209 6.1114 2.00000 210 6.1210 2.00000 211 6.1249 2.00000 212 6.1317 2.00000 213 6.1429 2.00000 214 6.2145 2.00000 215 6.2869 2.00000 216 6.2975 2.00000 217 6.3282 2.00000 218 6.3609 2.00000 219 6.4106 2.00000 220 6.4158 2.00000 221 6.4674 2.00000 222 6.4856 2.00000 223 6.4890 2.00000 224 6.5189 2.00000 225 6.5380 2.00000 226 6.5442 2.00000 227 6.5445 2.00000 228 6.5784 2.00000 229 6.5791 2.00000 230 6.5929 2.00000 231 6.6271 2.00000 232 6.6290 2.00000 233 6.6450 2.00000 234 6.6925 2.00000 235 6.6970 2.00000 236 6.7055 2.00000 237 6.7695 2.00000 238 6.7844 2.00000 239 6.8413 2.00000 240 6.8660 2.00000 241 6.8989 2.00000 242 6.9573 2.00000 243 7.0414 2.00000 244 7.0501 2.00000 245 7.0615 2.00000 246 7.0784 2.00000 247 7.1848 2.00000 248 7.3101 2.00000 249 7.3390 2.00000 250 7.3956 2.00000 251 7.3984 2.00000 252 7.4818 2.00000 253 7.5429 2.00000 254 7.6304 2.00000 255 7.7085 2.00000 256 7.8444 2.00000 257 10.9252 0.00000 258 11.0617 0.00000 259 11.1473 0.00000 260 11.1513 0.00000 261 11.2823 0.00000 262 11.3111 0.00000 263 11.3422 0.00000 264 11.5306 0.00000 265 11.5466 0.00000 266 11.5924 0.00000 267 11.6206 0.00000 268 11.6468 0.00000 269 11.6629 0.00000 270 11.6704 0.00000 271 11.6937 0.00000 272 11.7656 0.00000 273 11.8080 0.00000 274 11.9058 0.00000 275 11.9192 0.00000 276 11.9745 0.00000 277 12.0268 0.00000 278 12.1075 0.00000 279 12.2389 0.00000 280 12.4212 0.00000 281 12.4496 0.00000 282 12.6538 0.00000 283 12.6900 0.00000 284 12.8077 0.00000 285 12.8805 0.00000 286 12.9538 0.00000 287 13.0082 0.00000 288 13.0168 0.00000 289 13.0428 0.00000 290 13.0749 0.00000 291 13.1091 0.00000 292 13.1202 0.00000 293 13.2066 0.00000 294 13.2204 0.00000 295 13.2573 0.00000 296 13.2636 0.00000 297 13.2895 0.00000 298 13.3243 0.00000 299 13.3385 0.00000 300 13.4869 0.00000 301 13.5624 0.00000 302 13.6053 0.00000 303 13.6799 0.00000 304 13.6865 0.00000 305 13.6888 0.00000 306 13.7009 0.00000 307 13.8081 0.00000 308 13.8167 0.00000 309 13.8910 0.00000 310 13.8996 0.00000 311 13.9040 0.00000 312 13.9044 0.00000 313 14.0372 0.00000 314 14.0430 0.00000 315 14.0460 0.00000 316 14.0794 0.00000 317 14.1269 0.00000 318 14.2865 0.00000 319 14.3362 0.00000 320 14.5521 0.00000 321 14.7155 0.00000 k-point 14 : 0.3333 -0.3333 -0.3333 band No. band energies occupation 1 -6.9951 2.00000 2 -6.7294 2.00000 3 -6.6404 2.00000 4 -6.5961 2.00000 5 -6.3784 2.00000 6 -6.3332 2.00000 7 -6.2482 2.00000 8 -5.9899 2.00000 9 -5.6992 2.00000 10 -5.3717 2.00000 11 -5.3185 2.00000 12 -5.2925 2.00000 13 -5.0943 2.00000 14 -5.0495 2.00000 15 -5.0039 2.00000 16 -4.9732 2.00000 17 -4.9166 2.00000 18 -4.8464 2.00000 19 -4.7606 2.00000 20 -4.6815 2.00000 21 -4.6795 2.00000 22 -4.6115 2.00000 23 -4.5193 2.00000 24 -4.3956 2.00000 25 -4.3422 2.00000 26 -4.1750 2.00000 27 -4.1676 2.00000 28 -4.1549 2.00000 29 -4.0813 2.00000 30 -3.9220 2.00000 31 -3.9174 2.00000 32 -3.8639 2.00000 33 -3.8503 2.00000 34 -3.8486 2.00000 35 -3.7593 2.00000 36 -3.6389 2.00000 37 -3.6280 2.00000 38 -3.5835 2.00000 39 -3.5140 2.00000 40 -3.4673 2.00000 41 -3.4231 2.00000 42 -3.3838 2.00000 43 -3.3250 2.00000 44 -3.2526 2.00000 45 -3.2038 2.00000 46 -3.1365 2.00000 47 -3.0829 2.00000 48 -2.9638 2.00000 49 -2.8713 2.00000 50 -2.8371 2.00000 51 -2.8203 2.00000 52 -2.8070 2.00000 53 -2.7982 2.00000 54 -2.6616 2.00000 55 -2.6386 2.00000 56 -2.6178 2.00000 57 -2.5711 2.00000 58 -2.5493 2.00000 59 -2.5106 2.00000 60 -2.4900 2.00000 61 -2.4623 2.00000 62 -2.4277 2.00000 63 -2.3924 2.00000 64 -2.3691 2.00000 65 0.0077 2.00000 66 0.0945 2.00000 67 0.2585 2.00000 68 0.2603 2.00000 69 0.2869 2.00000 70 0.2905 2.00000 71 0.3556 2.00000 72 0.4231 2.00000 73 0.4359 2.00000 74 0.4739 2.00000 75 0.5208 2.00000 76 0.5508 2.00000 77 0.5869 2.00000 78 0.6436 2.00000 79 0.6499 2.00000 80 0.7259 2.00000 81 0.7389 2.00000 82 0.7915 2.00000 83 0.8380 2.00000 84 0.8947 2.00000 85 0.9080 2.00000 86 0.9096 2.00000 87 0.9663 2.00000 88 1.0275 2.00000 89 1.0459 2.00000 90 1.0577 2.00000 91 1.1123 2.00000 92 1.1855 2.00000 93 1.2079 2.00000 94 1.2314 2.00000 95 1.2408 2.00000 96 1.2533 2.00000 97 1.2751 2.00000 98 1.3288 2.00000 99 1.3291 2.00000 100 1.3357 2.00000 101 1.3889 2.00000 102 1.8078 2.00000 103 1.8165 2.00000 104 1.8366 2.00000 105 1.8659 2.00000 106 1.9393 2.00000 107 1.9952 2.00000 108 2.1275 2.00000 109 2.1292 2.00000 110 2.1333 2.00000 111 2.1377 2.00000 112 2.1493 2.00000 113 2.1581 2.00000 114 2.1882 2.00000 115 2.5102 2.00000 116 2.6314 2.00000 117 2.6567 2.00000 118 2.7916 2.00000 119 2.7988 2.00000 120 2.8387 2.00000 121 2.9526 2.00000 122 3.0112 2.00000 123 3.1170 2.00000 124 3.1252 2.00000 125 3.1489 2.00000 126 3.1537 2.00000 127 3.1672 2.00000 128 3.1740 2.00000 129 3.3402 2.00000 130 3.3423 2.00000 131 3.3638 2.00000 132 3.4186 2.00000 133 3.4760 2.00000 134 3.5331 2.00000 135 3.5757 2.00000 136 3.5844 2.00000 137 3.6225 2.00000 138 3.7677 2.00000 139 3.9087 2.00000 140 3.9312 2.00000 141 3.9347 2.00000 142 3.9772 2.00000 143 3.9986 2.00000 144 4.0063 2.00000 145 4.1233 2.00000 146 4.1285 2.00000 147 4.1796 2.00000 148 4.2332 2.00000 149 4.2407 2.00000 150 4.2913 2.00000 151 4.3428 2.00000 152 4.3679 2.00000 153 4.3770 2.00000 154 4.3910 2.00000 155 4.3941 2.00000 156 4.4287 2.00000 157 4.4632 2.00000 158 4.4996 2.00000 159 4.5019 2.00000 160 4.5028 2.00000 161 4.5070 2.00000 162 4.5820 2.00000 163 4.6247 2.00000 164 4.7203 2.00000 165 4.7308 2.00000 166 4.7426 2.00000 167 4.7793 2.00000 168 4.7932 2.00000 169 4.8761 2.00000 170 4.9138 2.00000 171 4.9579 2.00000 172 4.9680 2.00000 173 5.0684 2.00000 174 5.0884 2.00000 175 5.1357 2.00000 176 5.1406 2.00000 177 5.1443 2.00000 178 5.1773 2.00000 179 5.1812 2.00000 180 5.1883 2.00000 181 5.2603 2.00000 182 5.3060 2.00000 183 5.3161 2.00000 184 5.3166 2.00000 185 5.3315 2.00000 186 5.3339 2.00000 187 5.3698 2.00000 188 5.4204 2.00000 189 5.4619 2.00000 190 5.4913 2.00000 191 5.5383 2.00000 192 5.5986 2.00000 193 5.5986 2.00000 194 5.6120 2.00000 195 5.6920 2.00000 196 5.7968 2.00000 197 5.8268 2.00000 198 5.8379 2.00000 199 5.8998 2.00000 200 5.9013 2.00000 201 5.9176 2.00000 202 6.0409 2.00000 203 6.0697 2.00000 204 6.0801 2.00000 205 6.0869 2.00000 206 6.0904 2.00000 207 6.1337 2.00000 208 6.1425 2.00000 209 6.1470 2.00000 210 6.1530 2.00000 211 6.1540 2.00000 212 6.1740 2.00000 213 6.1938 2.00000 214 6.2049 2.00000 215 6.2780 2.00000 216 6.2784 2.00000 217 6.3754 2.00000 218 6.3930 2.00000 219 6.3976 2.00000 220 6.3993 2.00000 221 6.4049 2.00000 222 6.4087 2.00000 223 6.4266 2.00000 224 6.4633 2.00000 225 6.5087 2.00000 226 6.5319 2.00000 227 6.5389 2.00000 228 6.5401 2.00000 229 6.5456 2.00000 230 6.5911 2.00000 231 6.5980 2.00000 232 6.6095 2.00000 233 6.6222 2.00000 234 6.6845 2.00000 235 6.6915 2.00000 236 6.7081 2.00000 237 6.7301 2.00000 238 6.7719 2.00000 239 6.8160 2.00000 240 6.8548 2.00000 241 6.9424 2.00000 242 6.9492 2.00000 243 7.0120 2.00000 244 7.0627 2.00000 245 7.1494 2.00000 246 7.1734 2.00000 247 7.1736 2.00000 248 7.3005 2.00000 249 7.3832 2.00000 250 7.3862 2.00000 251 7.4280 2.00000 252 7.4449 2.00000 253 7.5118 2.00000 254 7.6703 2.00000 255 7.7025 2.00000 256 7.8095 2.00000 257 10.9327 0.00000 258 11.0469 0.00000 259 11.1448 0.00000 260 11.1631 0.00000 261 11.2953 0.00000 262 11.3011 0.00000 263 11.3202 0.00000 264 11.5294 0.00000 265 11.5591 0.00000 266 11.5722 0.00000 267 11.6188 0.00000 268 11.6664 0.00000 269 11.6758 0.00000 270 11.6773 0.00000 271 11.6827 0.00000 272 11.7863 0.00000 273 11.8178 0.00000 274 11.8923 0.00000 275 11.9071 0.00000 276 11.9735 0.00000 277 12.0269 0.00000 278 12.1188 0.00000 279 12.2479 0.00000 280 12.4312 0.00000 281 12.4463 0.00000 282 12.6839 0.00000 283 12.7045 0.00000 284 12.8291 0.00000 285 12.8712 0.00000 286 12.9473 0.00000 287 12.9772 0.00000 288 13.0120 0.00000 289 13.0149 0.00000 290 13.0423 0.00000 291 13.1172 0.00000 292 13.1214 0.00000 293 13.2135 0.00000 294 13.2347 0.00000 295 13.2637 0.00000 296 13.2909 0.00000 297 13.2917 0.00000 298 13.3122 0.00000 299 13.3201 0.00000 300 13.4477 0.00000 301 13.5924 0.00000 302 13.6053 0.00000 303 13.6242 0.00000 304 13.6593 0.00000 305 13.6864 0.00000 306 13.7896 0.00000 307 13.8048 0.00000 308 13.8513 0.00000 309 13.8634 0.00000 310 13.8909 0.00000 311 13.8948 0.00000 312 13.9023 0.00000 313 13.9586 0.00000 314 14.0543 0.00000 315 14.0555 0.00000 316 14.0672 0.00000 317 14.1363 0.00000 318 14.2427 0.00000 319 14.3170 0.00000 320 14.3221 0.00000 321 14.6542 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 25.219 0.001 0.001 0.000 0.001 0.001 0.000 25.219 35.187 0.001 0.001 0.000 0.002 0.001 0.000 0.001 0.001 4.122 -0.000 0.000 7.680 -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 0.001 0.002 7.680 -0.000 0.000 14.317 -0.000 0.000 0.001 0.001 -0.000 7.679 -0.000 -0.000 14.317 -0.000 0.000 0.000 0.000 -0.000 7.679 0.000 -0.000 14.317 total augmentation occupancy for first ion, spin component: 1 7.938 -3.579 0.124 -0.045 0.000 -0.043 0.017 -0.000 -3.579 1.755 -0.061 0.025 -0.000 0.021 -0.009 0.000 0.124 -0.061 4.059 -0.082 -0.000 -1.104 0.026 0.000 -0.045 0.025 -0.082 3.911 -0.000 0.026 -1.055 0.000 0.000 -0.000 -0.000 -0.000 3.828 0.000 0.000 -1.032 -0.043 0.021 -1.104 0.026 0.000 0.316 -0.008 -0.000 0.017 -0.009 0.026 -1.055 0.000 -0.008 0.300 -0.000 -0.000 0.000 0.000 0.000 -1.032 -0.000 -0.000 0.293 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- CHARGE: cpu time 3.1813: real time 3.1835 FORLOC: cpu time 0.0438: real time 0.0437 FORNL : cpu time 35.8388: real time 35.8041 STRESS: cpu time 71.5754: real time 71.5871 FORCOR: cpu time 0.1403: real time 0.1402 FORHAR: cpu time 0.0498: real time 0.0499 MIXING: cpu time 0.1164: real time 0.1164 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 -6077.36132 -6077.50755 -6004.50200 0.00000 -121.47139 0.00000 Hartree 672.00614 671.94936 714.77854 -0.00000 -11.32440 0.00000 E(xc) -1819.59376 -1819.59999 -1817.93946 -0.00000 0.74972 0.00000 Local -1293.33001 -1292.59586 -1400.33791 0.00000 126.00390 -0.00000 n-local 2163.58311 2163.61901 2149.54385 -0.00000 -18.58496 0.00000 augment -367.32718 -367.31456 -366.65166 0.00000 1.14162 0.00000 Kinetic 6013.03084 6013.36106 6015.48113 0.00000 14.36263 -0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 1.19754 2.10119 0.56221 0.00000 -9.12289 -0.00000 in kB 1.43628 2.52008 0.67429 0.00000 -10.94163 -0.00000 external pressure = 1.54 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 ----------------------------------------------------------------------------------------------- 0.445E-08 0.172E+01 -.119E+01 0.393E-11 -.141E+01 0.943E+00 0.359E-09 -.875E+00 0.266E+00 -.493E-08 0.126E-06 -.147E-06 0.471E-08 0.155E+01 -.119E+01 0.454E-11 -.128E+01 0.941E+00 0.104E-07 -.794E+00 0.265E+00 -.153E-07 0.127E-06 -.629E-07 -.571E-08 0.162E+01 -.905E+00 -.304E-10 -.130E+01 0.976E+00 0.186E-08 -.866E+00 -.557E-01 0.377E-08 0.125E-06 0.621E-09 -.167E-07 0.147E+01 -.901E+00 -.295E-10 -.118E+01 0.973E+00 0.107E-07 -.791E+00 -.573E-01 0.599E-08 0.944E-07 0.139E-06 -.547E-09 0.172E+01 -.119E+01 -.298E-10 -.141E+01 0.943E+00 0.351E-09 -.875E+00 0.266E+00 -.459E-09 0.131E-06 -.136E-06 -.164E-07 0.155E+01 -.119E+01 -.288E-10 -.128E+01 0.941E+00 0.788E-08 -.794E+00 0.265E+00 0.875E-08 0.106E-06 -.721E-07 -.490E-08 0.162E+01 -.905E+00 0.405E-11 -.130E+01 0.976E+00 0.218E-08 -.865E+00 -.558E-01 0.285E-08 0.151E-06 0.471E-08 -.164E-07 0.147E+01 -.901E+00 0.457E-11 -.118E+01 0.973E+00 0.914E-08 -.791E+00 -.573E-01 0.751E-08 0.129E-06 0.120E-06 -.175E-08 0.172E+01 -.119E+01 0.398E-11 -.141E+01 0.943E+00 -.576E-09 -.875E+00 0.266E+00 0.205E-08 0.130E-06 -.148E-06 0.739E-08 0.156E+01 -.119E+01 0.457E-11 -.128E+01 0.941E+00 0.979E-08 -.794E+00 0.265E+00 -.187E-07 0.124E-06 -.635E-07 -.801E-08 0.162E+01 -.905E+00 -.303E-10 -.130E+01 0.976E+00 0.100E-08 -.865E+00 -.558E-01 0.605E-08 0.126E-06 -.378E-08 -.148E-07 0.147E+01 -.901E+00 -.295E-10 -.118E+01 0.973E+00 0.140E-07 -.791E+00 -.573E-01 0.105E-08 0.951E-07 0.140E-06 -.758E-08 0.172E+01 -.119E+01 -.297E-10 -.141E+01 0.943E+00 -.851E-09 -.875E+00 0.266E+00 0.833E-08 0.139E-06 -.134E-06 -.203E-07 0.155E+01 -.119E+01 -.287E-10 -.128E+01 0.941E+00 0.839E-08 -.794E+00 0.265E+00 0.132E-07 0.107E-06 -.680E-07 -.653E-08 0.162E+01 -.905E+00 0.403E-11 -.130E+01 0.976E+00 0.626E-08 -.865E+00 -.558E-01 0.824E-09 0.149E-06 0.435E-08 -.163E-07 0.147E+01 -.901E+00 0.463E-11 -.118E+01 0.973E+00 0.829E-08 -.791E+00 -.573E-01 0.808E-08 0.133E-06 0.119E-06 -.485E-08 0.172E+01 -.119E+01 0.284E-11 -.141E+01 0.943E+00 -.688E-09 -.875E+00 0.266E+00 0.463E-08 0.128E-06 -.146E-06 -.232E-07 0.155E+01 -.119E+01 0.293E-11 -.128E+01 0.941E+00 0.800E-08 -.794E+00 0.265E+00 0.161E-07 0.130E-06 -.636E-07 0.251E-08 0.162E+01 -.905E+00 0.304E-11 -.130E+01 0.976E+00 0.113E-09 -.866E+00 -.557E-01 -.326E-08 0.129E-06 0.139E-08 -.126E-07 0.147E+01 -.901E+00 0.292E-11 -.118E+01 0.973E+00 0.971E-08 -.791E+00 -.573E-01 0.180E-08 0.888E-07 0.118E-06 0.217E-09 0.172E+01 -.119E+01 0.291E-11 -.141E+01 0.943E+00 0.698E-09 -.875E+00 0.266E+00 -.139E-08 0.131E-06 -.128E-06 -.287E-08 0.155E+01 -.119E+01 0.287E-11 -.128E+01 0.941E+00 0.939E-08 -.794E+00 0.265E+00 -.654E-08 0.122E-06 -.631E-07 -.352E-08 0.162E+01 -.905E+00 0.291E-11 -.130E+01 0.976E+00 0.387E-08 -.865E+00 -.558E-01 -.700E-09 0.147E-06 0.676E-08 -.149E-07 0.147E+01 -.901E+00 0.284E-11 -.118E+01 0.973E+00 0.101E-07 -.791E+00 -.573E-01 0.453E-08 0.131E-06 0.110E-06 0.177E-08 0.172E+01 -.119E+01 0.285E-11 -.141E+01 0.943E+00 0.109E-08 -.875E+00 0.266E+00 -.394E-08 0.127E-06 -.143E-06 -.292E-07 0.156E+01 -.119E+01 0.286E-11 -.128E+01 0.941E+00 0.799E-08 -.794E+00 0.265E+00 0.223E-07 0.133E-06 -.641E-07 0.172E-08 0.162E+01 -.905E+00 0.300E-11 -.130E+01 0.976E+00 0.277E-08 -.865E+00 -.558E-01 -.455E-08 0.126E-06 0.242E-08 -.132E-07 0.147E+01 -.901E+00 0.295E-11 -.118E+01 0.973E+00 0.906E-08 -.791E+00 -.573E-01 0.424E-08 0.897E-07 0.121E-06 0.513E-08 0.172E+01 -.119E+01 0.293E-11 -.141E+01 0.943E+00 0.334E-09 -.875E+00 0.266E+00 -.612E-08 0.130E-06 -.126E-06 -.817E-09 0.155E+01 -.119E+01 0.284E-11 -.128E+01 0.941E+00 0.103E-07 -.794E+00 0.265E+00 -.956E-08 0.120E-06 -.643E-07 -.797E-09 0.162E+01 -.905E+00 0.280E-11 -.130E+01 0.976E+00 -.239E-09 -.865E+00 -.558E-01 0.330E-09 0.147E-06 0.443E-08 -.142E-07 0.147E+01 -.901E+00 0.284E-11 -.118E+01 0.973E+00 0.123E-07 -.791E+00 -.573E-01 0.104E-08 0.132E-06 0.110E-06 0.647E-08 0.172E+01 -.119E+01 0.283E-11 -.141E+01 0.943E+00 0.164E-08 -.875E+00 0.266E+00 -.835E-08 0.127E-06 -.145E-06 0.331E-08 0.155E+01 -.119E+01 0.288E-11 -.128E+01 0.941E+00 0.102E-07 -.794E+00 0.265E+00 -.139E-07 0.126E-06 -.644E-07 -.439E-08 0.162E+01 -.905E+00 0.280E-11 -.130E+01 0.976E+00 0.748E-09 -.866E+00 -.557E-01 0.353E-08 0.127E-06 0.338E-08 -.167E-07 0.147E+01 -.901E+00 0.273E-11 -.118E+01 0.973E+00 0.108E-07 -.791E+00 -.573E-01 0.516E-08 0.929E-07 0.139E-06 -.163E-08 0.172E+01 -.119E+01 0.278E-11 -.141E+01 0.943E+00 0.160E-08 -.875E+00 0.266E+00 -.144E-09 0.130E-06 -.129E-06 -.148E-07 0.155E+01 -.119E+01 0.276E-11 -.128E+01 0.941E+00 0.784E-08 -.794E+00 0.265E+00 0.696E-08 0.105E-06 -.733E-07 -.734E-08 0.162E+01 -.905E+00 0.287E-11 -.130E+01 0.976E+00 0.291E-08 -.865E+00 -.558E-01 0.463E-08 0.150E-06 0.421E-08 -.129E-07 0.147E+01 -.901E+00 0.282E-11 -.118E+01 0.973E+00 0.901E-08 -.791E+00 -.573E-01 0.437E-08 0.133E-06 0.115E-06 -.163E-08 0.172E+01 -.119E+01 0.288E-11 -.141E+01 0.943E+00 0.543E-09 -.875E+00 0.266E+00 0.153E-08 0.127E-06 -.142E-06 0.980E-08 0.156E+01 -.119E+01 0.285E-11 -.128E+01 0.941E+00 0.113E-07 -.794E+00 0.265E+00 -.221E-07 0.123E-06 -.646E-07 -.486E-08 0.162E+01 -.905E+00 0.276E-11 -.130E+01 0.976E+00 0.372E-09 -.865E+00 -.558E-01 0.471E-08 0.128E-06 -.426E-08 -.174E-07 0.147E+01 -.901E+00 0.280E-11 -.118E+01 0.973E+00 0.116E-07 -.791E+00 -.573E-01 0.550E-08 0.900E-07 0.136E-06 -.413E-08 0.172E+01 -.119E+01 0.282E-11 -.141E+01 0.943E+00 0.224E-08 -.875E+00 0.266E+00 0.174E-08 0.140E-06 -.131E-06 -.192E-07 0.155E+01 -.119E+01 0.280E-11 -.128E+01 0.941E+00 0.737E-08 -.794E+00 0.265E+00 0.120E-07 0.109E-06 -.681E-07 -.784E-08 0.162E+01 -.905E+00 0.284E-11 -.130E+01 0.976E+00 0.547E-08 -.865E+00 -.558E-01 0.335E-08 0.147E-06 0.329E-09 -.169E-07 0.147E+01 -.901E+00 0.284E-11 -.118E+01 0.973E+00 0.685E-08 -.791E+00 -.573E-01 0.103E-07 0.135E-06 0.116E-06 -.886E-08 0.172E+01 -.119E+01 0.402E-11 -.141E+01 0.943E+00 0.182E-08 -.875E+00 0.266E+00 0.757E-08 0.130E-06 -.145E-06 -.245E-07 0.155E+01 -.119E+01 0.461E-11 -.128E+01 0.941E+00 0.756E-08 -.794E+00 0.265E+00 0.179E-07 0.131E-06 -.638E-07 -.879E-09 0.162E+01 -.905E+00 0.299E-11 -.130E+01 0.976E+00 -.262E-09 -.866E+00 -.557E-01 0.121E-08 0.127E-06 -.210E-08 -.137E-07 0.147E+01 -.901E+00 0.301E-11 -.118E+01 0.973E+00 0.133E-07 -.791E+00 -.573E-01 0.774E-09 0.845E-07 0.114E-06 -.775E-09 0.172E+01 -.119E+01 0.294E-11 -.141E+01 0.943E+00 -.583E-09 -.875E+00 0.266E+00 0.114E-08 0.131E-06 -.126E-06 -.563E-08 0.155E+01 -.119E+01 0.290E-11 -.128E+01 0.941E+00 0.103E-07 -.794E+00 0.265E+00 -.454E-08 0.125E-06 -.617E-07 -.294E-08 0.162E+01 -.905E+00 0.389E-11 -.130E+01 0.976E+00 0.271E-08 -.865E+00 -.558E-01 -.191E-09 0.148E-06 0.765E-08 -.133E-07 0.147E+01 -.901E+00 0.463E-11 -.118E+01 0.973E+00 0.133E-07 -.791E+00 -.573E-01 -.674E-09 0.131E-06 0.111E-06 -.974E-09 0.172E+01 -.119E+01 0.402E-11 -.141E+01 0.943E+00 0.137E-08 -.875E+00 0.266E+00 -.955E-09 0.123E-06 -.140E-06 -.297E-07 0.156E+01 -.119E+01 0.452E-11 -.128E+01 0.941E+00 0.753E-08 -.794E+00 0.265E+00 0.237E-07 0.132E-06 -.577E-07 -.195E-08 0.162E+01 -.905E+00 0.303E-11 -.130E+01 0.976E+00 0.309E-08 -.865E+00 -.558E-01 -.967E-09 0.128E-06 0.133E-09 -.143E-07 0.147E+01 -.901E+00 0.303E-11 -.118E+01 0.973E+00 0.102E-07 -.791E+00 -.573E-01 0.380E-08 0.884E-07 0.118E-06 0.419E-08 0.172E+01 -.119E+01 0.292E-11 -.141E+01 0.943E+00 0.283E-09 -.875E+00 0.266E+00 -.483E-08 0.130E-06 -.118E-06 -.244E-08 0.155E+01 -.119E+01 0.286E-11 -.128E+01 0.941E+00 0.110E-07 -.794E+00 0.265E+00 -.958E-08 0.120E-06 -.608E-07 -.305E-08 0.162E+01 -.905E+00 0.411E-11 -.130E+01 0.976E+00 0.980E-09 -.865E+00 -.558E-01 0.948E-09 0.150E-06 -.109E-08 -.120E-07 0.147E+01 -.901E+00 0.471E-11 -.118E+01 0.973E+00 0.154E-07 -.791E+00 -.573E-01 -.366E-08 0.130E-06 0.107E-06 0.100E-08 -.997E+00 0.104E+01 -.182E-11 0.122E+01 -.100E+01 0.136E-08 0.272E+00 -.592E-01 -.251E-08 -.111E-05 0.196E-06 -.173E-08 -.109E+01 0.104E+01 -.183E-11 0.134E+01 -.100E+01 0.162E-08 0.282E+00 -.591E-01 0.677E-10 -.108E-05 0.404E-06 -.454E-08 -.112E+01 0.604E+00 -.474E-11 0.136E+01 -.917E+00 -.206E-09 0.325E+00 0.298E+00 0.488E-08 -.108E-05 -.431E-06 -.147E-07 -.103E+01 0.602E+00 -.685E-11 0.123E+01 -.915E+00 -.118E-08 0.313E+00 0.299E+00 0.119E-07 -.114E-05 -.349E-06 0.378E-08 -.997E+00 0.104E+01 -.744E-11 0.122E+01 -.100E+01 0.842E-09 0.272E+00 -.592E-01 -.389E-08 -.110E-05 0.192E-06 -.876E-08 -.109E+01 0.104E+01 -.529E-11 0.134E+01 -.100E+01 0.208E-09 0.282E+00 -.591E-01 0.703E-08 -.107E-05 0.402E-06 0.186E-08 -.112E+01 0.603E+00 -.176E-11 0.136E+01 -.917E+00 -.134E-08 0.325E+00 0.298E+00 0.268E-09 -.106E-05 -.429E-06 -.592E-08 -.103E+01 0.602E+00 -.188E-11 0.123E+01 -.915E+00 -.193E-08 0.313E+00 0.299E+00 0.411E-08 -.114E-05 -.354E-06 -.154E-08 -.997E+00 0.104E+01 -.182E-11 0.122E+01 -.100E+01 0.198E-08 0.272E+00 -.592E-01 -.108E-08 -.111E-05 0.198E-06 -.197E-08 -.109E+01 0.104E+01 -.182E-11 0.134E+01 -.100E+01 0.203E-08 0.282E+00 -.592E-01 -.125E-08 -.107E-05 0.404E-06 0.146E-08 -.113E+01 0.603E+00 -.477E-11 0.136E+01 -.917E+00 0.180E-09 0.325E+00 0.298E+00 -.104E-08 -.109E-05 -.431E-06 -.172E-07 -.103E+01 0.602E+00 -.667E-11 0.123E+01 -.915E+00 -.104E-08 0.313E+00 0.299E+00 0.135E-07 -.114E-05 -.349E-06 -.541E-08 -.997E+00 0.104E+01 -.753E-11 0.122E+01 -.100E+01 0.157E-09 0.272E+00 -.592E-01 0.427E-08 -.110E-05 0.192E-06 -.112E-07 -.109E+01 0.104E+01 -.540E-11 0.134E+01 -.100E+01 0.263E-09 0.282E+00 -.591E-01 0.938E-08 -.107E-05 0.398E-06 -.370E-08 -.112E+01 0.604E+00 -.179E-11 0.136E+01 -.917E+00 -.784E-09 0.325E+00 0.298E+00 0.421E-08 -.105E-05 -.426E-06 -.273E-08 -.103E+01 0.602E+00 -.181E-11 0.123E+01 -.915E+00 -.168E-08 0.313E+00 0.299E+00 0.126E-08 -.113E-05 -.353E-06 -.292E-08 -.997E+00 0.104E+01 0.278E-11 0.122E+01 -.100E+01 -.129E-08 0.272E+00 -.592E-01 0.357E-08 -.111E-05 0.194E-06 -.932E-08 -.109E+01 0.104E+01 0.275E-11 0.134E+01 -.100E+01 -.344E-09 0.282E+00 -.591E-01 0.831E-08 -.108E-05 0.403E-06 0.519E-08 -.112E+01 0.604E+00 0.394E-11 0.136E+01 -.917E+00 -.118E-08 0.325E+00 0.298E+00 -.302E-08 -.109E-05 -.429E-06 -.605E-08 -.103E+01 0.602E+00 0.396E-11 0.123E+01 -.915E+00 0.108E-09 0.313E+00 0.299E+00 0.325E-08 -.113E-05 -.352E-06 -.257E-08 -.997E+00 0.104E+01 0.394E-11 0.122E+01 -.100E+01 0.186E-08 0.272E+00 -.592E-01 -.659E-09 -.110E-05 0.184E-06 -.143E-09 -.109E+01 0.104E+01 0.396E-11 0.134E+01 -.100E+01 -.867E-09 0.282E+00 -.591E-01 0.407E-09 -.107E-05 0.401E-06 0.229E-08 -.112E+01 0.603E+00 0.282E-11 0.136E+01 -.917E+00 -.382E-09 0.325E+00 0.298E+00 -.127E-08 -.106E-05 -.430E-06 -.145E-07 -.103E+01 0.602E+00 0.276E-11 0.123E+01 -.915E+00 -.656E-09 0.313E+00 0.299E+00 0.113E-07 -.113E-05 -.356E-06 0.170E-08 -.997E+00 0.104E+01 0.282E-11 0.122E+01 -.100E+01 0.786E-10 0.272E+00 -.592E-01 -.145E-08 -.111E-05 0.192E-06 -.968E-08 -.109E+01 0.104E+01 0.279E-11 0.134E+01 -.100E+01 0.112E-09 0.282E+00 -.592E-01 0.772E-08 -.107E-05 0.404E-06 0.410E-08 -.113E+01 0.603E+00 0.392E-11 0.136E+01 -.917E+00 -.146E-08 0.325E+00 0.298E+00 -.193E-08 -.109E-05 -.429E-06 -.502E-08 -.103E+01 0.602E+00 0.397E-11 0.123E+01 -.915E+00 -.684E-10 0.313E+00 0.299E+00 0.207E-08 -.114E-05 -.352E-06 0.729E-08 -.997E+00 0.104E+01 0.398E-11 0.122E+01 -.100E+01 0.142E-08 0.272E+00 -.592E-01 -.801E-08 -.110E-05 0.183E-06 0.520E-09 -.109E+01 0.104E+01 0.394E-11 0.134E+01 -.100E+01 -.742E-10 0.282E+00 -.591E-01 -.738E-09 -.107E-05 0.403E-06 0.938E-08 -.112E+01 0.604E+00 0.272E-11 0.136E+01 -.917E+00 -.166E-09 0.325E+00 0.298E+00 -.721E-08 -.106E-05 -.429E-06 -.169E-07 -.103E+01 0.602E+00 0.280E-11 0.123E+01 -.915E+00 0.245E-09 0.313E+00 0.299E+00 0.127E-07 -.113E-05 -.355E-06 0.496E-08 -.997E+00 0.104E+01 0.275E-11 0.122E+01 -.100E+01 0.187E-08 0.272E+00 -.592E-01 -.612E-08 -.111E-05 0.196E-06 -.228E-08 -.109E+01 0.104E+01 0.276E-11 0.134E+01 -.100E+01 0.863E-09 0.282E+00 -.591E-01 0.105E-08 -.108E-05 0.402E-06 -.133E-08 -.112E+01 0.604E+00 0.289E-11 0.136E+01 -.917E+00 0.127E-09 0.325E+00 0.298E+00 0.126E-08 -.108E-05 -.430E-06 -.139E-07 -.103E+01 0.602E+00 0.281E-11 0.123E+01 -.915E+00 -.476E-09 0.313E+00 0.299E+00 0.100E-07 -.114E-05 -.351E-06 -.538E-09 -.997E+00 0.104E+01 0.283E-11 0.122E+01 -.100E+01 -.233E-09 0.272E+00 -.592E-01 -.204E-10 -.110E-05 0.190E-06 -.472E-08 -.109E+01 0.104E+01 0.282E-11 0.134E+01 -.100E+01 -.573E-10 0.282E+00 -.591E-01 0.384E-08 -.107E-05 0.403E-06 0.165E-08 -.112E+01 0.603E+00 0.284E-11 0.136E+01 -.917E+00 -.129E-08 0.325E+00 0.298E+00 0.681E-09 -.106E-05 -.428E-06 -.568E-08 -.103E+01 0.602E+00 0.278E-11 0.123E+01 -.915E+00 -.113E-08 0.313E+00 0.299E+00 0.304E-08 -.113E-05 -.354E-06 -.528E-08 -.997E+00 0.104E+01 0.280E-11 0.122E+01 -.100E+01 0.212E-08 0.272E+00 -.592E-01 0.187E-08 -.111E-05 0.196E-06 -.301E-08 -.109E+01 0.104E+01 0.280E-11 0.134E+01 -.100E+01 0.143E-08 0.282E+00 -.592E-01 0.157E-09 -.107E-05 0.403E-06 0.137E-08 -.113E+01 0.603E+00 0.280E-11 0.136E+01 -.917E+00 -.367E-09 0.325E+00 0.298E+00 0.158E-09 -.109E-05 -.430E-06 -.186E-07 -.103E+01 0.602E+00 0.280E-11 0.123E+01 -.915E+00 -.831E-09 0.313E+00 0.299E+00 0.145E-07 -.115E-05 -.348E-06 -.354E-08 -.997E+00 0.104E+01 0.281E-11 0.122E+01 -.100E+01 0.280E-10 0.272E+00 -.592E-01 0.205E-08 -.110E-05 0.194E-06 -.105E-07 -.109E+01 0.104E+01 0.280E-11 0.134E+01 -.100E+01 -.420E-09 0.282E+00 -.591E-01 0.955E-08 -.107E-05 0.399E-06 -.350E-08 -.112E+01 0.604E+00 0.279E-11 0.136E+01 -.917E+00 -.126E-08 0.325E+00 0.298E+00 0.469E-08 -.105E-05 -.426E-06 -.356E-08 -.103E+01 0.602E+00 0.276E-11 0.123E+01 -.915E+00 -.115E-08 0.313E+00 0.299E+00 0.107E-08 -.113E-05 -.354E-06 -.452E-08 -.997E+00 0.104E+01 -.188E-11 0.122E+01 -.100E+01 -.109E-08 0.272E+00 -.592E-01 0.517E-08 -.111E-05 0.195E-06 -.818E-08 -.109E+01 0.104E+01 -.177E-11 0.134E+01 -.100E+01 -.448E-09 0.282E+00 -.591E-01 0.737E-08 -.108E-05 0.404E-06 0.449E-08 -.112E+01 0.604E+00 0.399E-11 0.136E+01 -.917E+00 -.100E-08 0.325E+00 0.298E+00 -.214E-08 -.108E-05 -.429E-06 -.919E-08 -.103E+01 0.602E+00 0.398E-11 0.123E+01 -.915E+00 0.567E-10 0.313E+00 0.299E+00 0.586E-08 -.113E-05 -.351E-06 -.634E-09 -.997E+00 0.104E+01 0.389E-11 0.122E+01 -.100E+01 0.205E-08 0.272E+00 -.592E-01 -.171E-08 -.110E-05 0.186E-06 -.213E-08 -.109E+01 0.104E+01 0.395E-11 0.134E+01 -.100E+01 -.314E-09 0.282E+00 -.591E-01 0.178E-08 -.106E-05 0.404E-06 0.380E-08 -.112E+01 0.603E+00 -.186E-11 0.136E+01 -.917E+00 -.981E-09 0.325E+00 0.298E+00 -.185E-08 -.106E-05 -.430E-06 -.160E-07 -.103E+01 0.602E+00 -.188E-11 0.123E+01 -.915E+00 -.178E-09 0.313E+00 0.299E+00 0.122E-07 -.113E-05 -.357E-06 0.254E-08 -.997E+00 0.104E+01 -.178E-11 0.122E+01 -.100E+01 -.218E-09 0.272E+00 -.592E-01 -.187E-08 -.111E-05 0.193E-06 -.119E-07 -.109E+01 0.104E+01 -.182E-11 0.134E+01 -.100E+01 -.213E-09 0.282E+00 -.592E-01 0.104E-07 -.107E-05 0.403E-06 0.460E-09 -.113E+01 0.603E+00 0.397E-11 0.136E+01 -.917E+00 -.165E-08 0.325E+00 0.298E+00 0.161E-08 -.109E-05 -.428E-06 -.590E-08 -.103E+01 0.602E+00 0.389E-11 0.123E+01 -.915E+00 0.279E-09 0.313E+00 0.299E+00 0.293E-08 -.114E-05 -.352E-06 0.442E-08 -.997E+00 0.104E+01 0.395E-11 0.122E+01 -.100E+01 0.201E-08 0.272E+00 -.592E-01 -.609E-08 -.110E-05 0.182E-06 -.213E-08 -.109E+01 0.104E+01 0.390E-11 0.134E+01 -.100E+01 0.285E-09 0.282E+00 -.591E-01 0.110E-08 -.107E-05 0.402E-06 0.726E-08 -.112E+01 0.604E+00 -.174E-11 0.136E+01 -.917E+00 -.523E-09 0.325E+00 0.298E+00 -.495E-08 -.106E-05 -.429E-06 -.177E-07 -.103E+01 0.602E+00 -.175E-11 0.123E+01 -.915E+00 -.424E-09 0.313E+00 0.299E+00 0.140E-07 -.113E-05 -.355E-06 ----------------------------------------------------------------------------------------------- -.701E-06 0.341E+02 -.143E+02 -.422E-12 -.171E-12 0.120E-12 0.357E-06 -.341E+02 0.143E+02 0.267E-06 -.622E-04 -.426E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.54402 0.89995 2.52649 0.000000 -0.557988 0.016522 1.54402 4.46572 7.58140 0.000000 -0.516069 0.015108 12.35220 0.00824 10.10826 0.000000 -0.540507 0.015070 12.35220 0.00823 5.05336 0.000000 -0.498491 0.014342 12.35220 3.57428 2.52649 -0.000000 -0.558071 0.016509 12.35220 1.79139 7.58140 0.000000 -0.516053 0.015098 1.54402 2.68255 10.10826 0.000000 -0.540163 0.015097 1.54402 2.68255 5.05336 0.000000 -0.498401 0.014311 1.54402 6.24860 2.52649 0.000000 -0.558062 0.016514 1.54402 9.81437 7.58140 -0.000000 -0.516037 0.015121 12.35220 5.35688 10.10826 -0.000000 -0.540192 0.015082 12.35220 5.35688 5.05336 0.000000 -0.498387 0.014320 12.35220 8.92293 2.52649 0.000000 -0.558082 0.016506 12.35220 7.14004 7.58140 0.000000 -0.516070 0.015118 1.54402 8.03120 10.10826 0.000000 -0.540165 0.015083 1.54402 8.03120 5.05336 0.000000 -0.498379 0.014315 4.63208 0.89995 2.52649 -0.000000 -0.557988 0.016522 4.63208 4.46572 7.58140 0.000000 -0.516069 0.015108 3.08805 0.00824 10.10826 -0.000000 -0.540507 0.015070 3.08805 0.00823 5.05336 -0.000000 -0.498491 0.014342 3.08805 3.57428 2.52649 0.000000 -0.558071 0.016509 3.08805 1.79139 7.58140 0.000000 -0.516053 0.015098 4.63208 2.68255 10.10826 0.000000 -0.540163 0.015097 4.63208 2.68255 5.05336 0.000000 -0.498401 0.014311 4.63208 6.24860 2.52649 -0.000000 -0.558062 0.016514 4.63208 9.81437 7.58140 0.000000 -0.516037 0.015121 3.08805 5.35688 10.10826 0.000000 -0.540192 0.015082 3.08805 5.35688 5.05336 0.000000 -0.498387 0.014320 3.08805 8.92293 2.52649 -0.000000 -0.558082 0.016506 3.08805 7.14004 7.58140 0.000000 -0.516070 0.015118 4.63208 8.03120 10.10826 -0.000000 -0.540165 0.015083 4.63208 8.03120 5.05336 -0.000000 -0.498379 0.014315 7.72012 0.89995 2.52649 0.000000 -0.557988 0.016522 7.72012 4.46572 7.58140 0.000000 -0.516069 0.015108 6.17610 0.00824 10.10826 0.000000 -0.540507 0.015070 6.17610 0.00823 5.05336 -0.000000 -0.498491 0.014342 6.17610 3.57428 2.52649 0.000000 -0.558071 0.016509 6.17610 1.79139 7.58140 0.000000 -0.516053 0.015098 7.72012 2.68255 10.10826 0.000000 -0.540163 0.015097 7.72012 2.68255 5.05336 0.000000 -0.498401 0.014311 7.72012 6.24860 2.52649 0.000000 -0.558062 0.016514 7.72012 9.81437 7.58140 -0.000000 -0.516037 0.015121 6.17610 5.35688 10.10826 0.000000 -0.540192 0.015082 6.17610 5.35688 5.05336 0.000000 -0.498387 0.014320 6.17610 8.92293 2.52649 0.000000 -0.558082 0.016506 6.17610 7.14004 7.58140 0.000000 -0.516070 0.015118 7.72012 8.03120 10.10826 0.000000 -0.540165 0.015083 7.72012 8.03120 5.05336 0.000000 -0.498379 0.014315 10.80818 0.89995 2.52649 0.000000 -0.557988 0.016522 10.80818 4.46572 7.58140 0.000000 -0.516069 0.015108 9.26415 0.00824 10.10826 0.000000 -0.540507 0.015070 9.26415 0.00823 5.05336 0.000000 -0.498491 0.014342 9.26415 3.57428 2.52649 0.000000 -0.558071 0.016509 9.26415 1.79139 7.58140 0.000000 -0.516053 0.015098 10.80818 2.68255 10.10826 0.000000 -0.540163 0.015097 10.80818 2.68255 5.05336 -0.000000 -0.498401 0.014311 10.80818 6.24860 2.52649 0.000000 -0.558062 0.016514 10.80818 9.81437 7.58140 0.000000 -0.516037 0.015121 9.26415 5.35688 10.10826 0.000000 -0.540192 0.015082 9.26415 5.35688 5.05336 0.000000 -0.498387 0.014320 9.26415 8.92293 2.52649 0.000000 -0.558082 0.016506 9.26415 7.14004 7.58140 -0.000000 -0.516070 0.015118 10.80818 8.03120 10.10826 -0.000000 -0.540165 0.015083 10.80818 8.03120 5.05336 0.000000 -0.498379 0.014315 1.54402 0.87231 4.42750 0.000000 0.495949 -0.015221 1.54402 4.43807 9.48239 0.000000 0.536941 -0.015721 0.00000 10.67730 1.89353 0.000000 0.562232 -0.015722 0.00000 10.67730 6.94841 -0.000000 0.517609 -0.014393 0.00000 3.54664 4.42750 0.000000 0.495866 -0.015200 0.00000 1.76375 9.48239 -0.000000 0.537072 -0.015750 1.54402 2.65432 1.89353 0.000000 0.562185 -0.015710 1.54402 2.65432 6.94841 -0.000000 0.517691 -0.014378 1.54402 6.22096 4.42750 -0.000000 0.495867 -0.015201 1.54402 9.78672 9.48239 -0.000000 0.537045 -0.015694 0.00000 5.32865 1.89353 0.000000 0.562220 -0.015715 0.00000 5.32865 6.94841 -0.000000 0.517684 -0.014389 0.00000 8.89529 4.42750 -0.000000 0.495903 -0.015191 0.00000 7.11240 9.48239 -0.000000 0.536943 -0.015721 1.54402 8.00297 1.89353 0.000000 0.562221 -0.015714 1.54402 8.00297 6.94841 -0.000000 0.517689 -0.014394 4.63208 0.87231 4.42750 -0.000000 0.495949 -0.015221 4.63208 4.43807 9.48239 -0.000000 0.536941 -0.015721 3.08805 10.67730 1.89353 0.000000 0.562232 -0.015722 3.08805 10.67730 6.94841 -0.000000 0.517609 -0.014393 3.08805 3.54664 4.42750 -0.000000 0.495866 -0.015200 3.08805 1.76375 9.48239 0.000000 0.537072 -0.015750 4.63208 2.65432 1.89353 0.000000 0.562185 -0.015710 4.63208 2.65432 6.94841 -0.000000 0.517691 -0.014378 4.63208 6.22096 4.42750 0.000000 0.495867 -0.015201 4.63208 9.78672 9.48239 -0.000000 0.537045 -0.015694 3.08805 5.32865 1.89353 0.000000 0.562220 -0.015715 3.08805 5.32865 6.94841 -0.000000 0.517684 -0.014389 3.08805 8.89529 4.42750 0.000000 0.495903 -0.015191 3.08805 7.11240 9.48239 0.000000 0.536943 -0.015721 4.63208 8.00297 1.89353 0.000000 0.562221 -0.015714 4.63208 8.00297 6.94841 -0.000000 0.517689 -0.014394 7.72012 0.87231 4.42750 0.000000 0.495949 -0.015221 7.72012 4.43807 9.48239 0.000000 0.536941 -0.015721 6.17610 10.67730 1.89353 0.000000 0.562232 -0.015722 6.17610 10.67730 6.94841 -0.000000 0.517609 -0.014393 6.17610 3.54664 4.42750 -0.000000 0.495866 -0.015200 6.17610 1.76375 9.48239 -0.000000 0.537072 -0.015750 7.72012 2.65432 1.89353 0.000000 0.562185 -0.015710 7.72012 2.65432 6.94841 -0.000000 0.517691 -0.014378 7.72012 6.22096 4.42750 -0.000000 0.495867 -0.015201 7.72012 9.78672 9.48239 -0.000000 0.537045 -0.015694 6.17610 5.32865 1.89353 0.000000 0.562220 -0.015715 6.17610 5.32865 6.94841 -0.000000 0.517684 -0.014389 6.17610 8.89529 4.42750 -0.000000 0.495903 -0.015191 6.17610 7.11240 9.48239 -0.000000 0.536943 -0.015721 7.72012 8.00297 1.89353 0.000000 0.562221 -0.015714 7.72012 8.00297 6.94841 -0.000000 0.517689 -0.014394 10.80818 0.87231 4.42750 0.000000 0.495949 -0.015221 10.80818 4.43807 9.48239 -0.000000 0.536941 -0.015721 9.26415 10.67730 1.89353 0.000000 0.562232 -0.015722 9.26415 10.67730 6.94841 -0.000000 0.517609 -0.014393 9.26415 3.54664 4.42750 0.000000 0.495866 -0.015200 9.26415 1.76375 9.48239 -0.000000 0.537072 -0.015750 10.80818 2.65432 1.89353 0.000000 0.562185 -0.015710 10.80818 2.65432 6.94841 -0.000000 0.517691 -0.014378 10.80818 6.22096 4.42750 0.000000 0.495867 -0.015201 10.80818 9.78672 9.48239 -0.000000 0.537045 -0.015694 9.26415 5.32865 1.89353 0.000000 0.562220 -0.015715 9.26415 5.32865 6.94841 -0.000000 0.517684 -0.014389 9.26415 8.89529 4.42750 0.000000 0.495903 -0.015191 9.26415 7.11240 9.48239 -0.000000 0.536943 -0.015721 10.80818 8.00297 1.89353 0.000000 0.562221 -0.015714 10.80818 8.00297 6.94841 -0.000000 0.517689 -0.014394 ----------------------------------------------------------------------------------- total drift: -0.000000 0.001727 0.006561 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -963.78626438 eV energy without entropy= -963.78626438 energy(sigma->0) = -963.78626438 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.2675: real time 0.2678 -------------------------------------------------------------------------------------------------------- stress matrix after NEB project (eV) 1.19754 0.00000 -0.00000 0.00000 2.10119 -9.12289 -0.00000 -9.12289 0.56221 FORCES: max atom, RMS 0.562452 0.528943 FORCE total and by dimension 5.984305 0.562232 Stress total and by dimension 13.138469 9.122889 Linear response reoptimize wavefunctions Linear response G [H, r] |phi>, progress : Direction: 1 ----------------------------------------- Iteration 1( 1) --------------------------------------- HAMIL1: cpu time 604.6004: real time 605.3594 LRDIAG: cpu time 9.5432: real time 9.5426 LRDIIS: cpu time 110.2332: real time 110.3481 -------------------------------------------- LOOP: cpu time 724.3771: real time 725.2506 free energy TOTEN = -2842.45051362 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- HAMIL1: cpu time 625.9663: real time 627.6894 LRDIAG: cpu time 8.8272: real time 8.8955 LRDIIS: cpu time 67.2648: real time 67.6053 -------------------------------------------- LOOP: cpu time 702.0580: real time 704.1899 free energy TOTEN = -1864.22196188 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- HAMIL1: cpu time 604.0243: real time 605.1087 LRDIAG: cpu time 7.7045: real time 7.7187 LRDIIS: cpu time 66.0417: real time 66.1197 -------------------------------------------- LOOP: cpu time 677.7706: real time 678.9471 free energy TOTEN = -1868.46181574 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- LRDIAG: cpu time 6.7687: real time 6.7715 LRDIIS: cpu time 71.5217: real time 71.6021 -------------------------------------------- LOOP: cpu time 78.2903: real time 78.3734 free energy TOTEN = -1868.65866028 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- LRDIAG: cpu time 7.4235: real time 7.4301 LRDIIS: cpu time 74.1643: real time 74.2440 -------------------------------------------- LOOP: cpu time 81.5880: real time 81.6742 free energy TOTEN = -1868.67736664 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- LRDIAG: cpu time 7.0757: real time 7.0862 LRDIIS: cpu time 79.2818: real time 79.3521 -------------------------------------------- LOOP: cpu time 86.3576: real time 86.4384 free energy TOTEN = -1868.67389015 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- LRDIAG: cpu time 7.5108: real time 7.5160 LRDIIS: cpu time 84.4201: real time 84.4964 -------------------------------------------- LOOP: cpu time 91.9308: real time 92.0124 free energy TOTEN = -1868.67430921 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- LRDIAG: cpu time 6.5584: real time 6.5598 LRDIIS: cpu time 88.4092: real time 88.5096 -------------------------------------------- LOOP: cpu time 94.9677: real time 95.0695 free energy TOTEN = -1868.67444538 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- LRDIAG: cpu time 7.5075: real time 7.5088 LRDIIS: cpu time 91.7367: real time 91.8222 -------------------------------------------- LOOP: cpu time 99.2441: real time 99.3309 free energy TOTEN = -1868.66049669 eV --------------------------------------------------- ------------------------ aborting loop because EDIFF is reached ---------------------------------------- -------------------------------------------------------------------------------------------------------- Linear response G [H, r] |phi>, progress : Direction: 2 ----------------------------------------- Iteration 2( 1) --------------------------------------- HAMIL1: cpu time 597.9506: real time 598.8582 LRDIAG: cpu time 8.7797: real time 8.7867 LRDIIS: cpu time 109.4278: real time 109.5078 -------------------------------------------- LOOP: cpu time 716.1583: real time 717.1529 free energy TOTEN = -2660.61036842 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- HAMIL1: cpu time 596.1764: real time 597.2254 LRDIAG: cpu time 9.2448: real time 9.2478 LRDIIS: cpu time 64.4986: real time 64.4907 -------------------------------------------- LOOP: cpu time 669.9198: real time 670.9639 free energy TOTEN = -1861.02038434 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- HAMIL1: cpu time 604.6992: real time 605.3033 LRDIAG: cpu time 6.7333: real time 6.7324 LRDIIS: cpu time 66.6326: real time 66.6453 -------------------------------------------- LOOP: cpu time 678.0651: real time 678.6809 free energy TOTEN = -1864.90876983 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- LRDIAG: cpu time 7.5092: real time 7.5118 LRDIIS: cpu time 71.4025: real time 71.4056 -------------------------------------------- LOOP: cpu time 78.9118: real time 78.9174 free energy TOTEN = -1865.06902326 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- LRDIAG: cpu time 7.9944: real time 7.9917 LRDIIS: cpu time 73.6507: real time 73.6784 -------------------------------------------- LOOP: cpu time 81.6449: real time 81.6699 free energy TOTEN = -1865.07286226 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- LRDIAG: cpu time 6.9352: real time 6.9377 LRDIIS: cpu time 79.2795: real time 79.3530 -------------------------------------------- LOOP: cpu time 86.2147: real time 86.2906 free energy TOTEN = -1865.07694722 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 7) --------------------------------------- LRDIAG: cpu time 7.2141: real time 7.2192 LRDIIS: cpu time 83.6830: real time 83.7608 -------------------------------------------- LOOP: cpu time 90.8972: real time 90.9801 free energy TOTEN = -1865.07422741 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 8) --------------------------------------- LRDIAG: cpu time 8.0414: real time 8.0474 LRDIIS: cpu time 88.8688: real time 88.9537 -------------------------------------------- LOOP: cpu time 96.9103: real time 97.0011 free energy TOTEN = -1865.06880039 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 9) --------------------------------------- LRDIAG: cpu time 7.8085: real time 7.8161 LRDIIS: cpu time 93.0954: real time 93.2070 -------------------------------------------- LOOP: cpu time 100.9037: real time 101.0229 free energy TOTEN = -1865.07071804 eV --------------------------------------------------- ------------------------ aborting loop because EDIFF is reached ---------------------------------------- -------------------------------------------------------------------------------------------------------- Linear response G [H, r] |phi>, progress : Direction: 3 ----------------------------------------- Iteration 3( 1) --------------------------------------- HAMIL1: cpu time 540.6191: real time 541.4444 LRDIAG: cpu time 6.5423: real time 6.5445 LRDIIS: cpu time 110.4677: real time 110.5793 -------------------------------------------- LOOP: cpu time 657.6291: real time 658.5683 free energy TOTEN = -2789.93274673 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- HAMIL1: cpu time 439.4620: real time 440.0874 LRDIAG: cpu time 6.5507: real time 6.5559 LRDIIS: cpu time 62.5129: real time 62.6043 -------------------------------------------- LOOP: cpu time 508.5256: real time 509.2476 free energy TOTEN = -1861.78186026 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- HAMIL1: cpu time 437.0548: real time 437.8030 LRDIAG: cpu time 5.4787: real time 5.4821 LRDIIS: cpu time 64.3560: real time 64.4366 -------------------------------------------- LOOP: cpu time 506.8895: real time 507.7217 free energy TOTEN = -1865.43434445 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- LRDIAG: cpu time 5.8494: real time 5.8521 LRDIIS: cpu time 69.8626: real time 70.2007 -------------------------------------------- LOOP: cpu time 75.7119: real time 76.0528 free energy TOTEN = -1865.47724528 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- LRDIAG: cpu time 5.8795: real time 5.8830 LRDIIS: cpu time 71.8012: real time 72.0941 -------------------------------------------- LOOP: cpu time 77.6808: real time 77.9771 free energy TOTEN = -1865.48606756 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 6) --------------------------------------- LRDIAG: cpu time 5.8015: real time 5.8053 LRDIIS: cpu time 75.8115: real time 76.0511 -------------------------------------------- LOOP: cpu time 81.6129: real time 81.8563 free energy TOTEN = -1865.49337764 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 7) --------------------------------------- LRDIAG: cpu time 5.7591: real time 5.8046 LRDIIS: cpu time 80.8364: real time 81.0410 -------------------------------------------- LOOP: cpu time 86.5955: real time 86.8455 free energy TOTEN = -1865.49438382 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 8) --------------------------------------- LRDIAG: cpu time 5.7851: real time 5.7885 LRDIIS: cpu time 83.8704: real time 84.1519 -------------------------------------------- LOOP: cpu time 89.6555: real time 89.9403 free energy TOTEN = -1865.49452707 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 9) --------------------------------------- LRDIAG: cpu time 5.7284: real time 5.7799 LRDIIS: cpu time 87.8059: real time 87.9558 -------------------------------------------- LOOP: cpu time 93.5343: real time 93.7357 free energy TOTEN = -1865.49500088 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 2.3425: real time 2.3442 HAMIL1: cpu time 22.9648: real time 22.9797 LRDIAG: cpu time 5.5662: real time 5.6104 LRDIIS: cpu time 76.7407: real time 76.8738 LRDIAG: cpu time 6.7671: real time 6.7711 -------------------------------------------- LOOP: cpu time 114.3814: real time 114.5793 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 = -22.48871769 --------------------------------------------------- free energy TOTEN = -22.48871769 eV energy without entropy = -22.48871769 ----------------------------------------- Iteration 1( 2) --------------------------------------- POT+DIJ: cpu time 2.3033: real time 2.3050 HAMIL1: cpu time 23.9629: real time 24.0246 LRDIAG: cpu time 5.9247: real time 5.9285 LRDIIS: cpu time 65.6807: real time 65.8550 LRDIAG: cpu time 6.7815: real time 6.7857 -------------------------------------------- LOOP: cpu time 104.6532: real time 104.8990 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 = -23.08142879 --------------------------------------------------- free energy TOTEN = -23.08142879 eV energy without entropy = -23.08142879 ----------------------------------------- Iteration 1( 3) --------------------------------------- POT+DIJ: cpu time 2.3154: real time 2.3174 HAMIL1: cpu time 24.0084: real time 24.0641 LRDIAG: cpu time 5.9389: real time 5.9429 LRDIIS: cpu time 66.6059: real time 66.7651 LRDIAG: cpu time 5.8175: real time 5.8223 -------------------------------------------- LOOP: cpu time 104.6862: real time 104.9119 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 = -23.09060808 --------------------------------------------------- free energy TOTEN = -23.09060808 eV energy without entropy = -23.09060808 ----------------------------------------- Iteration 1( 4) --------------------------------------- POT+DIJ: cpu time 2.3244: real time 2.3268 HAMIL1: cpu time 23.9726: real time 24.0609 LRDIAG: cpu time 6.0423: real time 6.0472 LRDIIS: cpu time 68.1420: real time 68.3370 LRDIAG: cpu time 5.7918: real time 5.7956 -------------------------------------------- LOOP: cpu time 106.2733: real time 106.5676 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 = -23.09101764 --------------------------------------------------- free energy TOTEN = -23.09101764 eV energy without entropy = -23.09101764 ----------------------------------------- Iteration 1( 5) --------------------------------------- POT+DIJ: cpu time 2.3155: real time 2.3175 HAMIL1: cpu time 24.0116: real time 24.0987 LRDIAG: cpu time 5.9409: real time 5.9450 LRDIIS: cpu time 69.6756: real time 69.8783 LRDIAG: cpu time 5.7924: real time 5.7971 -------------------------------------------- LOOP: cpu time 107.7361: real time 108.0367 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 = -23.09104503 --------------------------------------------------- free energy TOTEN = -23.09104503 eV energy without entropy = -23.09104503 ----------------------------------------- Iteration 1( 6) --------------------------------------- POT+DIJ: cpu time 2.3170: real time 2.3193 HAMIL1: cpu time 24.0051: real time 24.0952 LRDIAG: cpu time 5.9452: real time 5.9497 LRDIIS: cpu time 72.0154: real time 72.2229 LRDIAG: cpu time 5.7928: real time 5.7968 -------------------------------------------- LOOP: cpu time 110.0756: real time 110.3840 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 = -23.09104698 --------------------------------------------------- free energy TOTEN = -23.09104698 eV energy without entropy = -23.09104698 ----------------------------------------- Iteration 1( 7) --------------------------------------- POT+DIJ: cpu time 2.3688: real time 2.3711 HAMIL1: cpu time 24.0398: real time 24.1222 LRDIAG: cpu time 5.8897: real time 5.9586 LRDIIS: cpu time 73.6668: real time 74.3475 LRDIAG: cpu time 5.7849: real time 5.7892 -------------------------------------------- LOOP: cpu time 111.7501: real time 112.5887 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 = -23.09104795 --------------------------------------------------- free energy TOTEN = -23.09104795 eV energy without entropy = -23.09104795 ----------------------------------------- Iteration 1( 8) --------------------------------------- POT+DIJ: cpu time 2.3815: real time 2.3838 HAMIL1: cpu time 23.9638: real time 24.0607 LRDIAG: cpu time 5.8626: real time 5.8660 LRDIIS: cpu time 74.8956: real time 75.0944 LRDIAG: cpu time 5.7940: real time 5.7981 -------------------------------------------- LOOP: cpu time 112.8977: real time 113.2031 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 = -23.09104937 --------------------------------------------------- free energy TOTEN = -23.09104937 eV energy without entropy = -23.09104937 ----------------------------------------- Iteration 1( 9) --------------------------------------- POT+DIJ: cpu time 2.3958: real time 2.3978 HAMIL1: cpu time 23.8969: real time 23.9957 LRDIAG: cpu time 5.8718: real time 5.8760 LRDIIS: cpu time 76.3678: real time 76.5922 LRDIAG: cpu time 5.7139: real time 5.7966 -------------------------------------------- LOOP: cpu time 114.2463: real time 114.6585 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 = -23.09104985 --------------------------------------------------- free energy TOTEN = -23.09104985 eV energy without entropy = -23.09104985 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 1 : 46.180 0.001 -0.000 dielectric tensor component 1 : 7.256 0.000 -0.000 -------------------------------------------------------------------------------------------------------- Linear response to external field (no local field effect), progress : Direction: 2 ----------------------------------------- Iteration 2( 1) --------------------------------------- POT+DIJ: cpu time 2.3850: real time 2.3873 HAMIL1: cpu time 23.7621: real time 23.7935 LRDIAG: cpu time 5.8150: real time 5.8907 LRDIIS: cpu time 77.1847: real time 77.3607 LRDIAG: cpu time 6.7091: real time 6.7920 -------------------------------------------- LOOP: cpu time 115.8559: real time 116.2244 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 = -22.50808245 --------------------------------------------------- free energy TOTEN = -22.50808245 eV energy without entropy = -22.50808245 ----------------------------------------- Iteration 2( 2) --------------------------------------- POT+DIJ: cpu time 2.3381: real time 2.3402 HAMIL1: cpu time 24.0542: real time 24.0744 LRDIAG: cpu time 5.8998: real time 5.9725 LRDIIS: cpu time 65.4820: real time 65.6062 LRDIAG: cpu time 6.7619: real time 6.8093 -------------------------------------------- LOOP: cpu time 104.5361: real time 104.8026 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 = -23.09864938 --------------------------------------------------- free energy TOTEN = -23.09864938 eV energy without entropy = -23.09864938 ----------------------------------------- Iteration 2( 3) --------------------------------------- POT+DIJ: cpu time 2.3303: real time 2.3324 HAMIL1: cpu time 24.0104: real time 24.0293 LRDIAG: cpu time 5.9304: real time 5.9619 LRDIIS: cpu time 66.7435: real time 66.8596 LRDIAG: cpu time 5.7507: real time 5.7964 -------------------------------------------- LOOP: cpu time 104.7654: real time 104.9797 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 = -23.10776205 --------------------------------------------------- free energy TOTEN = -23.10776205 eV energy without entropy = -23.10776205 ----------------------------------------- Iteration 2( 4) --------------------------------------- POT+DIJ: cpu time 2.3391: real time 2.3412 HAMIL1: cpu time 24.0721: real time 24.0911 LRDIAG: cpu time 5.9460: real time 5.9787 LRDIIS: cpu time 68.2943: real time 68.4649 LRDIAG: cpu time 5.7615: real time 5.8076 -------------------------------------------- LOOP: cpu time 106.4132: real time 106.6836 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 = -23.10816857 --------------------------------------------------- free energy TOTEN = -23.10816857 eV energy without entropy = -23.10816857 ----------------------------------------- Iteration 2( 5) --------------------------------------- POT+DIJ: cpu time 2.3584: real time 2.3607 HAMIL1: cpu time 24.0765: real time 24.0949 LRDIAG: cpu time 5.9271: real time 5.9662 LRDIIS: cpu time 69.9521: real time 70.0950 LRDIAG: cpu time 5.7992: real time 5.8081 -------------------------------------------- LOOP: cpu time 108.1134: real time 108.3249 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 = -23.10819668 --------------------------------------------------- free energy TOTEN = -23.10819668 eV energy without entropy = -23.10819668 ----------------------------------------- Iteration 2( 6) --------------------------------------- POT+DIJ: cpu time 2.3442: real time 2.3465 HAMIL1: cpu time 24.0605: real time 24.1000 LRDIAG: cpu time 5.9198: real time 5.9661 LRDIIS: cpu time 72.0978: real time 72.2411 LRDIAG: cpu time 5.8106: real time 5.8139 -------------------------------------------- LOOP: cpu time 110.2331: real time 110.4678 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 = -23.10819867 --------------------------------------------------- free energy TOTEN = -23.10819867 eV energy without entropy = -23.10819867 ----------------------------------------- Iteration 2( 7) --------------------------------------- POT+DIJ: cpu time 2.4209: real time 2.4231 HAMIL1: cpu time 24.0113: real time 24.0697 LRDIAG: cpu time 5.9366: real time 5.9400 LRDIIS: cpu time 75.2064: real time 75.3485 LRDIAG: cpu time 5.7884: real time 5.7926 -------------------------------------------- LOOP: cpu time 113.3636: real time 113.5740 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 = -23.10820004 --------------------------------------------------- free energy TOTEN = -23.10820004 eV energy without entropy = -23.10820004 ----------------------------------------- Iteration 2( 8) --------------------------------------- POT+DIJ: cpu time 2.3510: real time 2.3531 HAMIL1: cpu time 23.8706: real time 23.9302 LRDIAG: cpu time 5.7646: real time 5.7684 LRDIIS: cpu time 76.2700: real time 76.4891 LRDIAG: cpu time 5.8017: real time 5.8067 -------------------------------------------- LOOP: cpu time 114.0580: real time 114.3474 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 = -23.10820121 --------------------------------------------------- free energy TOTEN = -23.10820121 eV energy without entropy = -23.10820121 ----------------------------------------- Iteration 2( 9) --------------------------------------- POT+DIJ: cpu time 2.4995: real time 2.5465 HAMIL1: cpu time 23.9997: real time 24.0198 LRDIAG: cpu time 5.8980: real time 5.9026 LRDIIS: cpu time 77.3698: real time 77.5634 LRDIAG: cpu time 5.7475: real time 5.7965 -------------------------------------------- LOOP: cpu time 115.5146: real time 115.8288 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 = -23.10820190 --------------------------------------------------- free energy TOTEN = -23.10820190 eV energy without entropy = -23.10820190 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 2 : 0.001 46.215 0.170 dielectric tensor component 2 : 0.000 7.260 0.023 -------------------------------------------------------------------------------------------------------- Linear response to external field (no local field effect), progress : Direction: 3 ----------------------------------------- Iteration 3( 1) --------------------------------------- POT+DIJ: cpu time 2.3596: real time 2.3620 HAMIL1: cpu time 23.9918: real time 24.0513 LRDIAG: cpu time 5.9501: real time 5.9627 LRDIIS: cpu time 77.6304: real time 77.8393 LRDIAG: cpu time 6.8163: real time 6.8213 -------------------------------------------- LOOP: cpu time 116.7484: real time 117.0367 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 = -23.41954590 --------------------------------------------------- free energy TOTEN = -23.41954590 eV energy without entropy = -23.41954590 ----------------------------------------- Iteration 3( 2) --------------------------------------- POT+DIJ: cpu time 2.4908: real time 2.4959 HAMIL1: cpu time 24.0256: real time 24.0446 LRDIAG: cpu time 5.9100: real time 5.9139 LRDIIS: cpu time 65.5047: real time 65.7057 LRDIAG: cpu time 6.7682: real time 6.7730 -------------------------------------------- LOOP: cpu time 104.6994: real time 104.9331 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 = -24.14454478 --------------------------------------------------- free energy TOTEN = -24.14454478 eV energy without entropy = -24.14454478 ----------------------------------------- Iteration 3( 3) --------------------------------------- POT+DIJ: cpu time 2.3795: real time 2.3817 HAMIL1: cpu time 23.9284: real time 23.9902 LRDIAG: cpu time 5.8737: real time 5.8779 LRDIIS: cpu time 66.4593: real time 66.7692 LRDIAG: cpu time 5.7795: real time 5.7838 -------------------------------------------- LOOP: cpu time 104.4205: real time 104.8029 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 = -24.15561695 --------------------------------------------------- free energy TOTEN = -24.15561695 eV energy without entropy = -24.15561695 ----------------------------------------- Iteration 3( 4) --------------------------------------- POT+DIJ: cpu time 2.3223: real time 2.3250 HAMIL1: cpu time 24.0943: real time 24.1288 LRDIAG: cpu time 5.8985: real time 5.9810 LRDIIS: cpu time 68.1094: real time 68.3424 LRDIAG: cpu time 5.7905: real time 5.7947 -------------------------------------------- LOOP: cpu time 106.2151: real time 106.5719 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 = -24.15605818 --------------------------------------------------- free energy TOTEN = -24.15605818 eV energy without entropy = -24.15605818 ----------------------------------------- Iteration 3( 5) --------------------------------------- POT+DIJ: cpu time 2.3748: real time 2.3773 HAMIL1: cpu time 23.9570: real time 24.0558 LRDIAG: cpu time 5.9451: real time 5.9491 LRDIIS: cpu time 69.3826: real time 69.6000 LRDIAG: cpu time 5.7888: real time 5.7921 -------------------------------------------- LOOP: cpu time 107.4484: real time 107.7744 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 = -24.15608702 --------------------------------------------------- free energy TOTEN = -24.15608702 eV energy without entropy = -24.15608702 ----------------------------------------- Iteration 3( 6) --------------------------------------- POT+DIJ: cpu time 2.3721: real time 2.3744 HAMIL1: cpu time 23.9644: real time 24.0634 LRDIAG: cpu time 5.9232: real time 5.9271 LRDIIS: cpu time 72.0712: real time 72.2896 LRDIAG: cpu time 5.7881: real time 5.7912 -------------------------------------------- LOOP: cpu time 110.1191: real time 110.4458 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 = -24.15609190 --------------------------------------------------- free energy TOTEN = -24.15609190 eV energy without entropy = -24.15609190 ----------------------------------------- Iteration 3( 7) --------------------------------------- POT+DIJ: cpu time 2.3835: real time 2.3857 HAMIL1: cpu time 23.9484: real time 24.0457 LRDIAG: cpu time 5.9034: real time 5.9067 LRDIIS: cpu time 74.7917: real time 75.0072 LRDIAG: cpu time 5.7907: real time 5.7935 -------------------------------------------- LOOP: cpu time 112.8178: real time 113.1389 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 = -24.15609448 --------------------------------------------------- free energy TOTEN = -24.15609448 eV energy without entropy = -24.15609448 ----------------------------------------- Iteration 3( 8) --------------------------------------- POT+DIJ: cpu time 2.3855: real time 2.3878 HAMIL1: cpu time 23.9518: real time 24.0482 LRDIAG: cpu time 5.9510: real time 5.9547 LRDIIS: cpu time 75.9894: real time 76.2933 LRDIAG: cpu time 5.7313: real time 5.8131 -------------------------------------------- LOOP: cpu time 114.0091: real time 114.4973 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 = -24.15609649 --------------------------------------------------- free energy TOTEN = -24.15609649 eV energy without entropy = -24.15609649 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 3 : -0.000 0.170 48.309 dielectric tensor component 3 : -0.000 0.023 7.544 -------------------------------------------------------------------------------------------------------- HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects) ------------------------------------------------------ 7.255516 0.000081 -0.000048 0.000087 7.260244 0.023029 -0.000043 0.023049 7.543866 ------------------------------------------------------ -------------------------------------------------------------------------------------------------------- Linear response to external field, progress : Direction: 1 ----------------------------------------- Iteration 1( 1) --------------------------------------- POT+DIJ: cpu time 2.3898: real time 2.3923 HAMIL1: cpu time 23.8623: real time 23.8817 LRDIAG: cpu time 5.7829: real time 5.9409 LRDIIS: cpu time 76.8382: real time 77.1374 LRDIAG: cpu time 6.8135: real time 6.8190 -------------------------------------------- LOOP: cpu time 115.6868: real time 116.1713 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 = -22.48871769 --------------------------------------------------- free energy TOTEN = -22.48871769 eV energy without entropy = -22.48871769 ----------------------------------------- Iteration 1( 2) --------------------------------------- POT+DIJ: cpu time 2.3932: real time 2.3958 HAMIL1: cpu time 23.9769: real time 24.0707 LRDIAG: cpu time 5.9507: real time 5.9548 LRDIIS: cpu time 65.7137: real time 65.9166 LRDIAG: cpu time 6.8166: real time 6.8213 MIXING: cpu time 0.0297: real time 0.0297 -------------------------------------------- LOOP: cpu time 109.5161: real time 109.8274 Broyden mixing: rms(total) = 0.69596E+00 rms(broyden)= 0.69585E+00 rms(prec ) = 0.82039E+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 = -23.08142879 --------------------------------------------------- free energy TOTEN = -23.08142879 eV energy without entropy = -23.08142879 ----------------------------------------- Iteration 1( 3) --------------------------------------- POT+DIJ: cpu time 2.3631: real time 2.3655 HAMIL1: cpu time 23.6875: real time 23.7795 LRDIAG: cpu time 5.7457: real time 5.7496 LRDIIS: cpu time 66.0593: real time 66.2608 LRDIAG: cpu time 5.7909: real time 5.7949 MIXING: cpu time 0.0302: real time 0.0302 -------------------------------------------- LOOP: cpu time 108.3154: real time 108.6225 Broyden mixing: rms(total) = 0.41100E+00 rms(broyden)= 0.41099E+00 rms(prec ) = 0.47822E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3591 2.3591 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.43841571 -V(xc)+E(xc) XCENC = 0.25242523 PAW double counting = 1.95244129 -1.95028074 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.24772652 --------------------------------------------------- free energy TOTEN = -22.43155645 eV energy without entropy = -22.43155645 ----------------------------------------- Iteration 1( 4) --------------------------------------- POT+DIJ: cpu time 2.3629: real time 2.3653 HAMIL1: cpu time 23.7604: real time 23.8509 LRDIAG: cpu time 5.7328: real time 5.7375 LRDIIS: cpu time 66.7175: real time 66.9458 LRDIAG: cpu time 5.7930: real time 5.7974 MIXING: cpu time 0.0301: real time 0.0301 -------------------------------------------- LOOP: cpu time 109.1854: real time 109.5206 Broyden mixing: rms(total) = 0.64100E-01 rms(broyden)= 0.64097E-01 rms(prec ) = 0.72826E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.2198 2.0640 2.3757 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.33083635 -V(xc)+E(xc) XCENC = 1.41773604 PAW double counting = 10.45078309 -10.43745140 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.44106286 --------------------------------------------------- free energy TOTEN = -22.34083147 eV energy without entropy = -22.34083147 ----------------------------------------- Iteration 1( 5) --------------------------------------- POT+DIJ: cpu time 2.3648: real time 2.3673 HAMIL1: cpu time 23.7901: real time 23.8846 LRDIAG: cpu time 5.7684: real time 5.7739 LRDIIS: cpu time 67.0905: real time 67.2834 LRDIAG: cpu time 5.7903: real time 5.7934 MIXING: cpu time 0.0303: real time 0.0303 -------------------------------------------- LOOP: cpu time 109.6400: real time 109.9414 Broyden mixing: rms(total) = 0.76561E-02 rms(broyden)= 0.76551E-02 rms(prec ) = 0.83648E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0220 1.5025 2.4731 2.0904 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.40593825 -V(xc)+E(xc) XCENC = 1.54857217 PAW double counting = 10.35623930 -10.34074899 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53479410 --------------------------------------------------- free energy TOTEN = -22.37666987 eV energy without entropy = -22.37666987 ----------------------------------------- Iteration 1( 6) --------------------------------------- POT+DIJ: cpu time 2.4122: real time 2.4822 HAMIL1: cpu time 23.9258: real time 23.9585 LRDIAG: cpu time 5.9483: real time 5.9547 LRDIIS: cpu time 69.2194: real time 69.4783 LRDIAG: cpu time 5.7164: real time 5.7966 MIXING: cpu time 0.0306: real time 0.0306 -------------------------------------------- LOOP: cpu time 112.0741: real time 112.5312 Broyden mixing: rms(total) = 0.37155E-02 rms(broyden)= 0.37152E-02 rms(prec ) = 0.39863E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1192 1.0580 3.0496 1.8660 2.5032 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41919514 -V(xc)+E(xc) XCENC = 1.56263709 PAW double counting = 10.15278641 -10.13733547 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.54066713 --------------------------------------------------- free energy TOTEN = -22.38177425 eV energy without entropy = -22.38177425 ----------------------------------------- Iteration 1( 7) --------------------------------------- POT+DIJ: cpu time 2.3495: real time 2.3532 HAMIL1: cpu time 23.9712: real time 24.0113 LRDIAG: cpu time 5.8642: real time 5.9420 LRDIIS: cpu time 68.9099: real time 69.1766 LRDIAG: cpu time 5.7928: real time 5.8003 MIXING: cpu time 0.0328: real time 0.0329 -------------------------------------------- LOOP: cpu time 111.7455: real time 112.1493 Broyden mixing: rms(total) = 0.76989E-03 rms(broyden)= 0.76977E-03 rms(prec ) = 0.90517E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8673 2.8466 2.4394 1.9717 1.1592 0.9197 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42247589 -V(xc)+E(xc) XCENC = 1.56905110 PAW double counting = 9.94952551 -9.93416754 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.54715244 --------------------------------------------------- free energy TOTEN = -22.38521926 eV energy without entropy = -22.38521926 ----------------------------------------- Iteration 1( 8) --------------------------------------- POT+DIJ: cpu time 2.3579: real time 2.3632 HAMIL1: cpu time 23.7606: real time 23.8690 LRDIAG: cpu time 5.7397: real time 5.7494 LRDIIS: cpu time 70.7907: real time 71.0546 LRDIAG: cpu time 5.7790: real time 5.7880 MIXING: cpu time 0.0208: real time 0.0208 -------------------------------------------- LOOP: cpu time 113.2360: real time 113.6402 Broyden mixing: rms(total) = 0.20235E-03 rms(broyden)= 0.20231E-03 rms(prec ) = 0.23646E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8906 2.9072 2.4522 2.0162 2.0162 0.9758 0.9758 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42511308 -V(xc)+E(xc) XCENC = 1.56973371 PAW double counting = 9.97502279 -9.95965657 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.54504610 --------------------------------------------------- free energy TOTEN = -22.38505925 eV energy without entropy = -22.38505925 ----------------------------------------- Iteration 1( 9) --------------------------------------- POT+DIJ: cpu time 2.3340: real time 2.3385 HAMIL1: cpu time 23.7490: real time 23.8500 LRDIAG: cpu time 5.9499: real time 5.9590 LRDIIS: cpu time 72.3841: real time 72.6491 LRDIAG: cpu time 5.7821: real time 5.7918 MIXING: cpu time 0.0260: real time 0.0287 -------------------------------------------- LOOP: cpu time 115.0453: real time 115.4561 Broyden mixing: rms(total) = 0.41160E-04 rms(broyden)= 0.41149E-04 rms(prec ) = 0.46505E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8252 2.8885 2.5044 2.3236 1.9163 1.1973 1.0189 0.9275 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42469814 -V(xc)+E(xc) XCENC = 1.56970558 PAW double counting = 9.97747259 -9.96209621 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.54550345 --------------------------------------------------- free energy TOTEN = -22.38511962 eV energy without entropy = -22.38511962 ----------------------------------------- Iteration 1( 10) --------------------------------------- POT+DIJ: cpu time 2.4017: real time 2.4644 HAMIL1: cpu time 23.8706: real time 23.8944 LRDIAG: cpu time 5.9493: real time 5.9524 LRDIIS: cpu time 77.6693: real time 77.9467 LRDIAG: cpu time 5.8031: real time 5.8077 MIXING: cpu time 0.0210: real time 0.0211 -------------------------------------------- LOOP: cpu time 120.5389: real time 120.9143 Broyden mixing: rms(total) = 0.19374E-04 rms(broyden)= 0.19372E-04 rms(prec ) = 0.20877E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8799 2.9343 2.7092 2.4588 2.1517 1.8723 1.0036 0.9546 0.9546 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42469689 -V(xc)+E(xc) XCENC = 1.56968201 PAW double counting = 9.97745254 -9.96207689 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.54548506 --------------------------------------------------- free energy TOTEN = -22.38512430 eV energy without entropy = -22.38512430 ----------------------------------------- Iteration 1( 11) --------------------------------------- POT+DIJ: cpu time 2.3449: real time 2.3471 HAMIL1: cpu time 23.9144: real time 23.9785 LRDIAG: cpu time 5.8847: real time 5.8918 LRDIIS: cpu time 81.2864: real time 81.4294 LRDIAG: cpu time 5.7965: real time 5.7995 MIXING: cpu time 0.0211: real time 0.0211 -------------------------------------------- LOOP: cpu time 124.0047: real time 124.2660 Broyden mixing: rms(total) = 0.64611E-05 rms(broyden)= 0.64605E-05 rms(prec ) = 0.77891E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7866 2.9225 2.7491 2.4465 2.1412 1.9158 1.0444 1.0444 0.9462 0.8690 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42468207 -V(xc)+E(xc) XCENC = 1.56968843 PAW double counting = 9.97854032 -9.96316349 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.54551015 --------------------------------------------------- free energy TOTEN = -22.38512696 eV energy without entropy = -22.38512696 ----------------------------------------- Iteration 1( 12) --------------------------------------- POT+DIJ: cpu time 2.3197: real time 2.3214 HAMIL1: cpu time 23.8479: real time 23.8659 LRDIAG: cpu time 5.9444: real time 5.9480 LRDIIS: cpu time 85.0304: real time 85.2148 LRDIAG: cpu time 5.7944: real time 5.7978 MIXING: cpu time 0.0219: real time 0.0219 -------------------------------------------- LOOP: cpu time 127.7622: real time 127.9766 Broyden mixing: rms(total) = 0.13148E-05 rms(broyden)= 0.13144E-05 rms(prec ) = 0.14574E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7213 2.9338 2.7302 2.4417 2.1445 1.9086 1.3086 1.0726 0.9299 0.9299 0.8130 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42468973 -V(xc)+E(xc) XCENC = 1.56968818 PAW double counting = 9.97848294 -9.96310633 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.54550171 --------------------------------------------------- free energy TOTEN = -22.38512665 eV energy without entropy = -22.38512665 ----------------------------------------- Iteration 1( 13) --------------------------------------- POT+DIJ: cpu time 2.3064: real time 2.3085 HAMIL1: cpu time 23.7930: real time 23.8503 LRDIAG: cpu time 5.7254: real time 5.7338 LRDIIS: cpu time 87.8162: real time 88.0003 LRDIAG: cpu time 5.7893: real time 5.7925 MIXING: cpu time 0.0347: real time 0.0347 -------------------------------------------- LOOP: cpu time 130.2870: real time 130.5450 Broyden mixing: rms(total) = 0.99221E-06 rms(broyden)= 0.99211E-06 rms(prec ) = 0.11315E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6713 2.9431 2.7370 2.4423 2.1726 1.8912 1.6181 1.0925 0.9562 0.9562 0.9137 0.6617 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42469098 -V(xc)+E(xc) XCENC = 1.56968877 PAW double counting = 9.97847039 -9.96309382 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.54550119 --------------------------------------------------- free energy TOTEN = -22.38512683 eV energy without entropy = -22.38512683 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 1 : 44.370 0.001 -0.000 dielectric tensor component 1 : 7.010 0.000 -0.000 -------------------------------------------------------------------------------------------------------- FORLOC: cpu time 0.0337: real time 0.0337 FORNL : cpu time 35.3692: real time 35.4269 STRESS: cpu time 67.6324: real time 67.7670 FORCOR: cpu time 0.1297: real time 0.1298 OFIELD: cpu time 0.0029: real time 0.0028 FORLOC: cpu time 0.0340: real time 0.0340 FORNL : cpu time 35.1971: real time 35.2573 STRESS: cpu time 67.6527: real time 67.8170 FORCOR: cpu time 0.1288: real time 0.1289 OFIELD: cpu time 0.0026: real time 0.0026 FORNLD: cpu time 513.2607: real time 514.6210 PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst) ----------------------------------------------------------------------------- -0.00112 1.33265 48.58606 ( -0.00002 0.04049 1.91256) 1.33267 -0.00015 0.00007 ( 0.04049 -0.00002 -0.00000) 48.58601 0.00014 0.00105 ( 1.91256 -0.00000 -0.00002) PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2) ----------------------------------------------------------------------------- -0.00001 0.01598 0.58272 0.01598 -0.00000 0.00000 0.58272 0.00000 0.00001 POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic) ----------------------------------------------------------------------------------------- 1.54402 0.89995 2.52649 2.66696 -0.00001 -0.00001 ( 0.21286 4.00000) 1.54402 4.46572 7.58140 2.67596 -0.00003 -0.00005 ( 0.21286 4.00000) 12.35220 0.00824 10.10826 2.67922 0.00002 -0.00001 ( 0.21280 4.00000) 12.35220 0.00823 5.05336 2.67913 0.00001 0.00002 ( 0.21280 4.00000) 12.35220 3.57428 2.52649 2.66695 -0.00006 0.00003 ( 0.21286 4.00000) 12.35220 1.79139 7.58140 2.67592 -0.00002 0.00002 ( 0.21286 4.00000) 1.54402 2.68255 10.10826 2.67915 0.00002 0.00003 ( 0.21280 4.00000) 1.54402 2.68255 5.05336 2.67933 0.00002 0.00007 ( 0.21280 4.00000) 1.54402 6.24860 2.52649 2.66691 -0.00001 0.00007 ( 0.21286 4.00000) 1.54402 9.81437 7.58140 2.67598 -0.00008 -0.00010 ( 0.21286 4.00000) 12.35220 5.35688 10.10826 2.67918 0.00003 0.00001 ( 0.21280 4.00000) 12.35220 5.35688 5.05336 2.67929 0.00001 0.00007 ( 0.21280 4.00000) 12.35220 8.92293 2.52649 2.66684 -0.00004 0.00011 ( 0.21286 4.00000) 12.35220 7.14004 7.58140 2.67583 0.00001 -0.00002 ( 0.21286 4.00000) 1.54402 8.03120 10.10826 2.67920 -0.00006 -0.00004 ( 0.21280 4.00000) 1.54402 8.03120 5.05336 2.67921 -0.00005 -0.00004 ( 0.21280 4.00000) 4.63208 0.89995 2.52649 2.66688 0.00002 0.00005 ( 0.21286 4.00000) 4.63208 4.46572 7.58140 2.67591 -0.00002 -0.00003 ( 0.21286 4.00000) 3.08805 0.00824 10.10826 2.67918 0.00002 0.00000 ( 0.21280 4.00000) 3.08805 0.00823 5.05336 2.67934 -0.00007 0.00003 ( 0.21280 4.00000) 3.08805 3.57428 2.52649 2.66684 0.00002 0.00009 ( 0.21286 4.00000) 3.08805 1.79139 7.58140 2.67588 0.00004 -0.00001 ( 0.21286 4.00000) 4.63208 2.68255 10.10826 2.67917 -0.00004 -0.00005 ( 0.21280 4.00000) 4.63208 2.68255 5.05336 2.67918 0.00004 0.00003 ( 0.21280 4.00000) 4.63208 6.24860 2.52649 2.66699 -0.00002 0.00002 ( 0.21286 4.00000) 4.63208 9.81437 7.58140 2.67587 0.00000 -0.00005 ( 0.21286 4.00000) 3.08805 5.35688 10.10826 2.67919 -0.00006 0.00002 ( 0.21280 4.00000) 3.08805 5.35688 5.05336 2.67915 -0.00003 0.00005 ( 0.21280 4.00000) 3.08805 8.92293 2.52649 2.66695 -0.00005 0.00009 ( 0.21286 4.00000) 3.08805 7.14004 7.58140 2.67593 -0.00000 0.00004 ( 0.21286 4.00000) 4.63208 8.03120 10.10826 2.67912 0.00000 0.00004 ( 0.21280 4.00000) 4.63208 8.03120 5.05336 2.67931 -0.00002 -0.00001 ( 0.21280 4.00000) 7.72012 0.89995 2.52649 2.66697 -0.00004 0.00008 ( 0.21286 4.00000) 7.72012 4.46572 7.58140 2.67593 0.00003 -0.00007 ( 0.21286 4.00000) 6.17610 0.00824 10.10826 2.67919 0.00001 -0.00004 ( 0.21280 4.00000) 6.17610 0.00823 5.05336 2.67912 -0.00005 -0.00001 ( 0.21280 4.00000) 6.17610 3.57428 2.52649 2.66687 -0.00004 0.00004 ( 0.21286 4.00000) 6.17610 1.79139 7.58140 2.67595 -0.00007 -0.00003 ( 0.21286 4.00000) 7.72012 2.68255 10.10826 2.67920 -0.00002 0.00002 ( 0.21280 4.00000) 7.72012 2.68255 5.05336 2.67935 -0.00003 0.00008 ( 0.21280 4.00000) 7.72012 6.24860 2.52649 2.66682 -0.00001 0.00007 ( 0.21286 4.00000) 7.72012 9.81437 7.58140 2.67597 0.00000 -0.00001 ( 0.21286 4.00000) 6.17610 5.35688 10.10826 2.67914 0.00002 0.00005 ( 0.21280 4.00000) 6.17610 5.35688 5.05336 2.67931 0.00000 0.00006 ( 0.21280 4.00000) 6.17610 8.92293 2.52649 2.66684 -0.00004 0.00008 ( 0.21286 4.00000) 6.17610 7.14004 7.58140 2.67588 -0.00004 -0.00002 ( 0.21286 4.00000) 7.72012 8.03120 10.10826 2.67920 -0.00009 -0.00004 ( 0.21280 4.00000) 7.72012 8.03120 5.05336 2.67923 -0.00001 -0.00003 ( 0.21280 4.00000) 10.80818 0.89995 2.52649 2.66689 0.00001 0.00005 ( 0.21286 4.00000) 10.80818 4.46572 7.58140 2.67594 -0.00007 -0.00004 ( 0.21286 4.00000) 9.26415 0.00824 10.10826 2.67914 0.00006 0.00001 ( 0.21280 4.00000) 9.26415 0.00823 5.05336 2.67929 -0.00004 0.00004 ( 0.21280 4.00000) 9.26415 3.57428 2.52649 2.66685 -0.00001 0.00004 ( 0.21286 4.00000) 9.26415 1.79139 7.58140 2.67594 0.00002 0.00001 ( 0.21286 4.00000) 10.80818 2.68255 10.10826 2.67914 -0.00007 -0.00006 ( 0.21280 4.00000) 10.80818 2.68255 5.05336 2.67920 -0.00003 -0.00004 ( 0.21280 4.00000) 10.80818 6.24860 2.52649 2.66698 0.00001 0.00004 ( 0.21286 4.00000) 10.80818 9.81437 7.58140 2.67583 -0.00007 -0.00004 ( 0.21286 4.00000) 9.26415 5.35688 10.10826 2.67918 -0.00003 -0.00008 ( 0.21280 4.00000) 9.26415 5.35688 5.05336 2.67914 0.00002 0.00003 ( 0.21280 4.00000) 9.26415 8.92293 2.52649 2.66694 -0.00004 0.00004 ( 0.21286 4.00000) 9.26415 7.14004 7.58140 2.67598 -0.00000 -0.00006 ( 0.21286 4.00000) 10.80818 8.03120 10.10826 2.67912 0.00001 -0.00001 ( 0.21280 4.00000) 10.80818 8.03120 5.05336 2.67932 -0.00006 0.00003 ( 0.21280 4.00000) 1.54402 0.87231 4.42750 -2.69520 0.00010 0.00012 ( -0.08975 4.00000) 1.54402 4.43807 9.48239 -2.69754 -0.00015 0.00000 ( -0.08975 4.00000) 0.00000 10.67730 1.89353 -2.65094 -0.00007 0.00019 ( -0.08959 4.00000) 0.00000 10.67730 6.94841 -2.65129 0.00015 -0.00025 ( -0.08959 4.00000) 0.00000 3.54664 4.42750 -2.69520 0.00012 -0.00011 ( -0.08975 4.00000) 0.00000 1.76375 9.48239 -2.69753 0.00003 0.00005 ( -0.08975 4.00000) 1.54402 2.65432 1.89353 -2.65093 -0.00006 0.00012 ( -0.08959 4.00000) 1.54402 2.65432 6.94841 -2.65130 -0.00002 0.00009 ( -0.08959 4.00000) 1.54402 6.22096 4.42750 -2.69512 -0.00011 0.00018 ( -0.08975 4.00000) 1.54402 9.78672 9.48239 -2.69767 -0.00001 -0.00008 ( -0.08975 4.00000) 0.00000 5.32865 1.89353 -2.65097 -0.00003 -0.00004 ( -0.08959 4.00000) 0.00000 5.32865 6.94841 -2.65136 -0.00013 -0.00002 ( -0.08959 4.00000) 0.00000 8.89529 4.42750 -2.69515 -0.00015 0.00012 ( -0.08975 4.00000) 0.00000 7.11240 9.48239 -2.69751 -0.00005 -0.00015 ( -0.08975 4.00000) 1.54402 8.00297 1.89353 -2.65096 -0.00024 0.00002 ( -0.08959 4.00000) 1.54402 8.00297 6.94841 -2.65125 0.00002 0.00003 ( -0.08959 4.00000) 4.63208 0.87231 4.42750 -2.69503 -0.00010 0.00018 ( -0.08975 4.00000) 4.63208 4.43807 9.48239 -2.69762 0.00009 0.00014 ( -0.08975 4.00000) 3.08805 10.67730 1.89353 -2.65102 -0.00008 0.00004 ( -0.08959 4.00000) 3.08805 10.67730 6.94841 -2.65134 -0.00031 0.00017 ( -0.08959 4.00000) 3.08805 3.54664 4.42750 -2.69506 -0.00017 0.00011 ( -0.08975 4.00000) 3.08805 1.76375 9.48239 -2.69751 -0.00009 0.00003 ( -0.08975 4.00000) 4.63208 2.65432 1.89353 -2.65090 -0.00018 0.00002 ( -0.08959 4.00000) 4.63208 2.65432 6.94841 -2.65125 0.00009 -0.00003 ( -0.08959 4.00000) 4.63208 6.22096 4.42750 -2.69513 0.00006 -0.00011 ( -0.08975 4.00000) 4.63208 9.78672 9.48239 -2.69757 -0.00011 0.00005 ( -0.08975 4.00000) 3.08805 5.32865 1.89353 -2.65107 -0.00022 -0.00002 ( -0.08959 4.00000) 3.08805 5.32865 6.94841 -2.65133 -0.00009 -0.00011 ( -0.08959 4.00000) 3.08805 8.89529 4.42750 -2.69520 0.00003 -0.00012 ( -0.08975 4.00000) 3.08805 7.11240 9.48239 -2.69762 -0.00001 0.00008 ( -0.08975 4.00000) 4.63208 8.00297 1.89353 -2.65094 -0.00006 0.00002 ( -0.08959 4.00000) 4.63208 8.00297 6.94841 -2.65129 -0.00011 -0.00001 ( -0.08959 4.00000) 7.72012 0.87231 4.42750 -2.69513 0.00008 0.00002 ( -0.08975 4.00000) 7.72012 4.43807 9.48239 -2.69754 -0.00008 -0.00003 ( -0.08975 4.00000) 6.17610 10.67730 1.89353 -2.65089 -0.00015 0.00016 ( -0.08959 4.00000) 6.17610 10.67730 6.94841 -2.65132 -0.00001 0.00007 ( -0.08959 4.00000) 6.17610 3.54664 4.42750 -2.69527 0.00015 -0.00009 ( -0.08975 4.00000) 6.17610 1.76375 9.48239 -2.69756 -0.00005 0.00001 ( -0.08975 4.00000) 7.72012 2.65432 1.89353 -2.65097 -0.00005 0.00005 ( -0.08959 4.00000) 7.72012 2.65432 6.94841 -2.65129 -0.00013 0.00001 ( -0.08959 4.00000) 7.72012 6.22096 4.42750 -2.69513 -0.00013 0.00004 ( -0.08975 4.00000) 7.72012 9.78672 9.48239 -2.69759 -0.00002 -0.00006 ( -0.08975 4.00000) 6.17610 5.32865 1.89353 -2.65102 -0.00000 -0.00010 ( -0.08959 4.00000) 6.17610 5.32865 6.94841 -2.65130 -0.00006 0.00005 ( -0.08959 4.00000) 6.17610 8.89529 4.42750 -2.69519 -0.00007 0.00016 ( -0.08975 4.00000) 6.17610 7.11240 9.48239 -2.69753 -0.00007 -0.00010 ( -0.08975 4.00000) 7.72012 8.00297 1.89353 -2.65095 -0.00022 0.00008 ( -0.08959 4.00000) 7.72012 8.00297 6.94841 -2.65124 0.00003 -0.00009 ( -0.08959 4.00000) 10.80818 0.87231 4.42750 -2.69507 -0.00002 0.00013 ( -0.08975 4.00000) 10.80818 4.43807 9.48239 -2.69766 -0.00012 0.00018 ( -0.08975 4.00000) 9.26415 10.67730 1.89353 -2.65103 -0.00005 -0.00000 ( -0.08959 4.00000) 9.26415 10.67730 6.94841 -2.65136 -0.00011 0.00005 ( -0.08959 4.00000) 9.26415 3.54664 4.42750 -2.69510 -0.00022 0.00020 ( -0.08975 4.00000) 9.26415 1.76375 9.48239 -2.69753 -0.00013 0.00001 ( -0.08975 4.00000) 10.80818 2.65432 1.89353 -2.65097 -0.00025 0.00003 ( -0.08959 4.00000) 10.80818 2.65432 6.94841 -2.65120 -0.00005 0.00017 ( -0.08959 4.00000) 10.80818 6.22096 4.42750 -2.69517 0.00001 0.00001 ( -0.08975 4.00000) 10.80818 9.78672 9.48239 -2.69759 -0.00018 0.00002 ( -0.08975 4.00000) 9.26415 5.32865 1.89353 -2.65094 -0.00023 -0.00001 ( -0.08959 4.00000) 9.26415 5.32865 6.94841 -2.65139 0.00004 -0.00008 ( -0.08959 4.00000) 9.26415 8.89529 4.42750 -2.69524 0.00002 0.00000 ( -0.08975 4.00000) 9.26415 7.11240 9.48239 -2.69751 0.00003 0.00006 ( -0.08975 4.00000) 10.80818 8.00297 1.89353 -2.65094 -0.00006 0.00008 ( -0.08959 4.00000) 10.80818 8.00297 6.94841 -2.65121 -0.00015 0.00008 ( -0.08959 4.00000) ----------------------------------------------------------------------------------------- total drift (improves with k-points): 0.10011 -0.00522 0.00249 -------------------------------------------------------------------------------------------------------- Linear response to external field, progress : Direction: 2 ----------------------------------------- Iteration 2( 1) --------------------------------------- POT+DIJ: cpu time 2.3185: real time 2.3204 HAMIL1: cpu time 22.6312: real time 22.6898 LRDIAG: cpu time 5.6054: real time 5.6089 LRDIIS: cpu time 73.9366: real time 74.0646 LRDIAG: cpu time 6.5863: real time 6.5908 -------------------------------------------- LOOP: cpu time 111.0779: real time 111.2747 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 = -22.50808245 --------------------------------------------------- free energy TOTEN = -22.50808245 eV energy without entropy = -22.50808245 ----------------------------------------- Iteration 2( 2) --------------------------------------- POT+DIJ: cpu time 2.3269: real time 2.3287 HAMIL1: cpu time 23.6396: real time 23.6941 LRDIAG: cpu time 5.9428: real time 5.9463 LRDIIS: cpu time 65.4332: real time 65.5678 LRDIAG: cpu time 6.8096: real time 6.8138 MIXING: cpu time 0.0304: real time 0.0304 -------------------------------------------- LOOP: cpu time 109.0125: real time 109.2140 Broyden mixing: rms(total) = 0.69708E+00 rms(broyden)= 0.69678E+00 rms(prec ) = 0.82175E+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 = -23.09864938 --------------------------------------------------- free energy TOTEN = -23.09864938 eV energy without entropy = -23.09864938 ----------------------------------------- Iteration 2( 3) --------------------------------------- POT+DIJ: cpu time 2.2946: real time 2.2970 HAMIL1: cpu time 23.8139: real time 23.8695 LRDIAG: cpu time 5.9419: real time 5.9461 LRDIIS: cpu time 66.3425: real time 66.4702 LRDIAG: cpu time 5.7810: real time 5.7847 MIXING: cpu time 0.0295: real time 0.0295 -------------------------------------------- LOOP: cpu time 109.0270: real time 109.2238 Broyden mixing: rms(total) = 0.41121E+00 rms(broyden)= 0.41119E+00 rms(prec ) = 0.47846E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3490 2.3490 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.44066246 -V(xc)+E(xc) XCENC = 0.25346800 PAW double counting = 1.98716325 -1.98502546 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.25788017 --------------------------------------------------- free energy TOTEN = -22.44293685 eV energy without entropy = -22.44293685 ----------------------------------------- Iteration 2( 4) --------------------------------------- POT+DIJ: cpu time 2.3313: real time 2.3570 HAMIL1: cpu time 23.9552: real time 23.9871 LRDIAG: cpu time 5.9040: real time 5.9097 LRDIIS: cpu time 66.9680: real time 67.1040 LRDIAG: cpu time 5.7825: real time 5.7868 MIXING: cpu time 0.0308: real time 0.0309 -------------------------------------------- LOOP: cpu time 109.7096: real time 109.9540 Broyden mixing: rms(total) = 0.65221E-01 rms(broyden)= 0.65214E-01 rms(prec ) = 0.73995E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1674 1.9377 2.3971 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.32384154 -V(xc)+E(xc) XCENC = 1.41230040 PAW double counting = 10.68589294 -10.67269607 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.45311539 --------------------------------------------------- free energy TOTEN = -22.35145965 eV energy without entropy = -22.35145965 ----------------------------------------- Iteration 2( 5) --------------------------------------- POT+DIJ: cpu time 2.2853: real time 2.2874 HAMIL1: cpu time 23.8705: real time 23.8902 LRDIAG: cpu time 5.7305: real time 5.7751 LRDIIS: cpu time 67.5929: real time 67.6967 LRDIAG: cpu time 5.7643: real time 5.8071 MIXING: cpu time 0.0287: real time 0.0288 -------------------------------------------- LOOP: cpu time 110.0708: real time 110.2881 Broyden mixing: rms(total) = 0.10107E-01 rms(broyden)= 0.10105E-01 rms(prec ) = 0.11183E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9983 1.4227 2.4571 2.1150 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41167455 -V(xc)+E(xc) XCENC = 1.54719890 PAW double counting = 10.82784145 -10.81246130 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53799530 --------------------------------------------------- free energy TOTEN = -22.38709080 eV energy without entropy = -22.38709080 ----------------------------------------- Iteration 2( 6) --------------------------------------- POT+DIJ: cpu time 2.2772: real time 2.2794 HAMIL1: cpu time 23.8224: real time 23.8737 LRDIAG: cpu time 5.7501: real time 5.7592 LRDIIS: cpu time 69.1304: real time 69.2614 LRDIAG: cpu time 5.7894: real time 5.7932 MIXING: cpu time 0.0301: real time 0.0302 -------------------------------------------- LOOP: cpu time 111.6075: real time 111.8084 Broyden mixing: rms(total) = 0.36267E-02 rms(broyden)= 0.36261E-02 rms(prec ) = 0.39128E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8945 1.0452 1.6446 2.4441 2.4441 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42310558 -V(xc)+E(xc) XCENC = 1.56446149 PAW double counting = 10.61511418 -10.59969629 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.55026866 --------------------------------------------------- free energy TOTEN = -22.39349486 eV energy without entropy = -22.39349486 ----------------------------------------- Iteration 2( 7) --------------------------------------- POT+DIJ: cpu time 2.3244: real time 2.3264 HAMIL1: cpu time 23.8209: real time 23.8770 LRDIAG: cpu time 5.9411: real time 5.9447 LRDIIS: cpu time 69.6617: real time 69.7964 LRDIAG: cpu time 5.8540: real time 5.8573 MIXING: cpu time 0.0303: real time 0.0303 -------------------------------------------- LOOP: cpu time 112.4541: real time 112.6573 Broyden mixing: rms(total) = 0.13435E-02 rms(broyden)= 0.13434E-02 rms(prec ) = 0.15247E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8977 2.7940 2.4225 1.9634 0.9667 1.3418 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42568590 -V(xc)+E(xc) XCENC = 1.56865992 PAW double counting = 10.49006483 -10.47470448 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.55396777 --------------------------------------------------- free energy TOTEN = -22.39563340 eV energy without entropy = -22.39563340 ----------------------------------------- Iteration 2( 8) --------------------------------------- POT+DIJ: cpu time 2.2695: real time 2.2715 HAMIL1: cpu time 24.0136: real time 24.0709 LRDIAG: cpu time 5.9993: real time 6.0035 LRDIIS: cpu time 70.7495: real time 70.8854 LRDIAG: cpu time 5.8376: real time 5.8418 MIXING: cpu time 0.0187: real time 0.0188 -------------------------------------------- LOOP: cpu time 113.8446: real time 114.0518 Broyden mixing: rms(total) = 0.14634E-03 rms(broyden)= 0.14618E-03 rms(prec ) = 0.16514E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7612 2.8567 2.4423 1.9574 1.3745 0.9680 0.9680 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42986616 -V(xc)+E(xc) XCENC = 1.57198477 PAW double counting = 10.43975928 -10.42442755 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.55424993 --------------------------------------------------- free energy TOTEN = -22.39679958 eV energy without entropy = -22.39679958 ----------------------------------------- Iteration 2( 9) --------------------------------------- POT+DIJ: cpu time 2.3456: real time 2.3859 HAMIL1: cpu time 24.0341: real time 24.0520 LRDIAG: cpu time 5.9381: real time 5.9424 LRDIIS: cpu time 73.8121: real time 73.9876 LRDIAG: cpu time 5.8076: real time 5.8118 MIXING: cpu time 0.0212: real time 0.0212 -------------------------------------------- LOOP: cpu time 116.8016: real time 117.0472 Broyden mixing: rms(total) = 0.85064E-04 rms(broyden)= 0.85045E-04 rms(prec ) = 0.91019E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8275 2.8304 2.3251 2.3251 1.8580 0.9642 1.0898 1.3999 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42966312 -V(xc)+E(xc) XCENC = 1.57198766 PAW double counting = 10.43608747 -10.42075529 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.55452018 --------------------------------------------------- free energy TOTEN = -22.39686346 eV energy without entropy = -22.39686346 ----------------------------------------- Iteration 2( 10) --------------------------------------- POT+DIJ: cpu time 2.3574: real time 2.3593 HAMIL1: cpu time 24.1596: real time 24.2160 LRDIAG: cpu time 5.9494: real time 5.9535 LRDIIS: cpu time 77.9441: real time 78.0827 LRDIAG: cpu time 5.7932: real time 5.7973 MIXING: cpu time 0.0196: real time 0.0197 -------------------------------------------- LOOP: cpu time 121.0950: real time 121.3038 Broyden mixing: rms(total) = 0.26638E-04 rms(broyden)= 0.26634E-04 rms(prec ) = 0.31803E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7779 2.8988 2.5118 2.3197 1.9956 1.0218 1.0218 1.2268 1.2268 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42973684 -V(xc)+E(xc) XCENC = 1.57202926 PAW double counting = 10.43821769 -10.42288146 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.55450214 --------------------------------------------------- free energy TOTEN = -22.39687350 eV energy without entropy = -22.39687350 ----------------------------------------- Iteration 2( 11) --------------------------------------- POT+DIJ: cpu time 2.4649: real time 2.4671 HAMIL1: cpu time 24.1267: real time 24.1834 LRDIAG: cpu time 5.9970: real time 6.0013 LRDIIS: cpu time 81.6270: real time 81.8085 LRDIAG: cpu time 5.8207: real time 5.8252 MIXING: cpu time 0.0440: real time 0.0440 -------------------------------------------- LOOP: cpu time 124.9778: real time 125.2307 Broyden mixing: rms(total) = 0.10255E-04 rms(broyden)= 0.10250E-04 rms(prec ) = 0.12102E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7424 2.8957 2.5827 2.4137 1.9566 1.5334 1.1975 1.1975 0.9437 0.9606 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42966029 -V(xc)+E(xc) XCENC = 1.57201237 PAW double counting = 10.43790833 -10.42257189 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.55457079 --------------------------------------------------- free energy TOTEN = -22.39688227 eV energy without entropy = -22.39688227 ----------------------------------------- Iteration 2( 12) --------------------------------------- POT+DIJ: cpu time 2.6210: real time 2.6232 HAMIL1: cpu time 24.0937: real time 24.1757 LRDIAG: cpu time 6.0035: real time 6.0084 LRDIIS: cpu time 85.4506: real time 85.7260 LRDIAG: cpu time 5.7988: real time 5.8362 MIXING: cpu time 0.0218: real time 0.0218 -------------------------------------------- LOOP: cpu time 128.8019: real time 129.2512 Broyden mixing: rms(total) = 0.32997E-05 rms(broyden)= 0.32984E-05 rms(prec ) = 0.36950E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7174 2.9054 2.6248 2.4314 2.0611 1.8909 1.3526 1.0809 0.9872 0.9198 0.9198 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42967621 -V(xc)+E(xc) XCENC = 1.57201661 PAW double counting = 10.43816313 -10.42282668 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.55455905 --------------------------------------------------- free energy TOTEN = -22.39688220 eV energy without entropy = -22.39688220 ----------------------------------------- Iteration 2( 13) --------------------------------------- POT+DIJ: cpu time 2.3493: real time 2.3546 HAMIL1: cpu time 24.2519: real time 24.2904 LRDIAG: cpu time 6.0133: real time 6.0892 LRDIIS: cpu time 89.0759: real time 89.3690 LRDIAG: cpu time 6.1099: real time 6.1213 MIXING: cpu time 0.0349: real time 0.0350 -------------------------------------------- LOOP: cpu time 132.6806: real time 133.1122 Broyden mixing: rms(total) = 0.15221E-05 rms(broyden)= 0.15214E-05 rms(prec ) = 0.18208E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6721 2.9323 2.6895 2.4273 2.1457 1.9238 1.2815 1.2062 0.9613 1.0336 1.0336 0.7579 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42967644 -V(xc)+E(xc) XCENC = 1.57201747 PAW double counting = 10.43828242 -10.42294594 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.55455998 --------------------------------------------------- free energy TOTEN = -22.39688246 eV energy without entropy = -22.39688246 ----------------------------------------- Iteration 2( 14) --------------------------------------- POT+DIJ: cpu time 2.5809: real time 2.6572 HAMIL1: cpu time 24.6142: real time 24.6501 LRDIAG: cpu time 5.9384: real time 5.9458 LRDIIS: cpu time 90.9308: real time 91.2922 LRDIAG: cpu time 5.8820: real time 5.8920 MIXING: cpu time 0.0351: real time 0.0352 -------------------------------------------- LOOP: cpu time 134.8301: real time 135.3280 Broyden mixing: rms(total) = 0.47626E-06 rms(broyden)= 0.47585E-06 rms(prec ) = 0.51026E-06 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6206 2.9324 2.7157 2.4286 2.1957 1.9450 1.3103 1.3103 1.0765 1.0765 0.9277 0.8889 0.6397 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42967726 -V(xc)+E(xc) XCENC = 1.57201771 PAW double counting = 10.43829570 -10.42295922 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.55455950 --------------------------------------------------- free energy TOTEN = -22.39688257 eV energy without entropy = -22.39688257 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 2 : 0.001 44.395 0.175 dielectric tensor component 2 : 0.000 7.014 0.024 -------------------------------------------------------------------------------------------------------- FORLOC: cpu time 0.0338: real time 0.0338 FORNL : cpu time 35.4517: real time 35.6113 STRESS: cpu time 67.7942: real time 67.9831 FORCOR: cpu time 0.1290: real time 0.1293 OFIELD: cpu time 0.0025: real time 0.0025 FORLOC: cpu time 0.0338: real time 0.0339 FORNL : cpu time 35.3557: real time 35.4619 STRESS: cpu time 67.7042: real time 67.8744 FORCOR: cpu time 0.1289: real time 0.1292 OFIELD: cpu time 0.0024: real time 0.0024 FORNLD: cpu time 512.6671: real time 514.0791 PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst) ----------------------------------------------------------------------------- -2.22193 0.00072 -0.00008 ( 0.04030 -0.00001 0.00001) 0.00070 0.41656 48.68684 ( -0.00001 0.09227 1.91100) -0.00011 48.68686 -1.73262 ( 0.00001 1.91100 0.07739) PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2) ----------------------------------------------------------------------------- -0.02665 0.00001 -0.00000 0.00001 0.00500 0.58393 -0.00000 0.58393 -0.02078 POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic) ----------------------------------------------------------------------------------------- 1.54402 0.89995 2.52649 -0.00006 2.67940 -0.00256 ( 0.21286 4.00000) 1.54402 4.46572 7.58140 -0.00004 2.67030 -0.00266 ( 0.21286 4.00000) 12.35220 0.00824 10.10826 -0.00004 2.68246 0.00215 ( 0.21280 4.00000) 12.35220 0.00823 5.05336 -0.00005 2.68230 0.00282 ( 0.21280 4.00000) 12.35220 3.57428 2.52649 -0.00001 2.67933 -0.00260 ( 0.21286 4.00000) 12.35220 1.79139 7.58140 -0.00000 2.67031 -0.00259 ( 0.21286 4.00000) 1.54402 2.68255 10.10826 -0.00004 2.68242 0.00217 ( 0.21280 4.00000) 1.54402 2.68255 5.05336 -0.00002 2.68226 0.00281 ( 0.21280 4.00000) 1.54402 6.24860 2.52649 -0.00004 2.67945 -0.00244 ( 0.21286 4.00000) 1.54402 9.81437 7.58140 -0.00004 2.67035 -0.00271 ( 0.21286 4.00000) 12.35220 5.35688 10.10826 -0.00003 2.68241 0.00214 ( 0.21280 4.00000) 12.35220 5.35688 5.05336 -0.00004 2.68235 0.00284 ( 0.21280 4.00000) 12.35220 8.92293 2.52649 -0.00010 2.67941 -0.00261 ( 0.21286 4.00000) 12.35220 7.14004 7.58140 -0.00007 2.67033 -0.00266 ( 0.21286 4.00000) 1.54402 8.03120 10.10826 0.00000 2.68243 0.00217 ( 0.21280 4.00000) 1.54402 8.03120 5.05336 0.00006 2.68222 0.00279 ( 0.21280 4.00000) 4.63208 0.89995 2.52649 0.00003 2.67942 -0.00260 ( 0.21286 4.00000) 4.63208 4.46572 7.58140 -0.00001 2.67034 -0.00267 ( 0.21286 4.00000) 3.08805 0.00824 10.10826 0.00007 2.68241 0.00217 ( 0.21280 4.00000) 3.08805 0.00823 5.05336 0.00000 2.68222 0.00278 ( 0.21280 4.00000) 3.08805 3.57428 2.52649 0.00009 2.67941 -0.00252 ( 0.21286 4.00000) 3.08805 1.79139 7.58140 0.00001 2.67039 -0.00262 ( 0.21286 4.00000) 4.63208 2.68255 10.10826 -0.00005 2.68241 0.00211 ( 0.21280 4.00000) 4.63208 2.68255 5.05336 -0.00005 2.68230 0.00281 ( 0.21280 4.00000) 4.63208 6.24860 2.52649 -0.00002 2.67940 -0.00251 ( 0.21286 4.00000) 4.63208 9.81437 7.58140 -0.00007 2.67029 -0.00254 ( 0.21286 4.00000) 3.08805 5.35688 10.10826 0.00010 2.68247 0.00217 ( 0.21280 4.00000) 3.08805 5.35688 5.05336 0.00001 2.68230 0.00279 ( 0.21280 4.00000) 3.08805 8.92293 2.52649 -0.00000 2.67942 -0.00250 ( 0.21286 4.00000) 3.08805 7.14004 7.58140 0.00000 2.67032 -0.00261 ( 0.21286 4.00000) 4.63208 8.03120 10.10826 -0.00005 2.68248 0.00213 ( 0.21280 4.00000) 4.63208 8.03120 5.05336 -0.00003 2.68227 0.00283 ( 0.21280 4.00000) 7.72012 0.89995 2.52649 -0.00004 2.67935 -0.00258 ( 0.21286 4.00000) 7.72012 4.46572 7.58140 -0.00007 2.67033 -0.00261 ( 0.21286 4.00000) 6.17610 0.00824 10.10826 0.00002 2.68245 0.00214 ( 0.21280 4.00000) 6.17610 0.00823 5.05336 0.00006 2.68226 0.00277 ( 0.21280 4.00000) 6.17610 3.57428 2.52649 -0.00008 2.67940 -0.00246 ( 0.21286 4.00000) 6.17610 1.79139 7.58140 -0.00000 2.67032 -0.00262 ( 0.21286 4.00000) 7.72012 2.68255 10.10826 -0.00006 2.68247 0.00218 ( 0.21280 4.00000) 7.72012 2.68255 5.05336 -0.00009 2.68225 0.00279 ( 0.21280 4.00000) 7.72012 6.24860 2.52649 0.00002 2.67942 -0.00252 ( 0.21286 4.00000) 7.72012 9.81437 7.58140 -0.00005 2.67035 -0.00262 ( 0.21286 4.00000) 6.17610 5.35688 10.10826 -0.00005 2.68237 0.00217 ( 0.21280 4.00000) 6.17610 5.35688 5.05336 -0.00003 2.68228 0.00284 ( 0.21280 4.00000) 6.17610 8.92293 2.52649 -0.00004 2.67947 -0.00254 ( 0.21286 4.00000) 6.17610 7.14004 7.58140 -0.00003 2.67031 -0.00270 ( 0.21286 4.00000) 7.72012 8.03120 10.10826 0.00002 2.68245 0.00216 ( 0.21280 4.00000) 7.72012 8.03120 5.05336 -0.00001 2.68225 0.00276 ( 0.21280 4.00000) 10.80818 0.89995 2.52649 -0.00001 2.67939 -0.00250 ( 0.21286 4.00000) 10.80818 4.46572 7.58140 0.00000 2.67035 -0.00266 ( 0.21286 4.00000) 9.26415 0.00824 10.10826 -0.00000 2.68239 0.00216 ( 0.21280 4.00000) 9.26415 0.00823 5.05336 0.00001 2.68226 0.00284 ( 0.21280 4.00000) 9.26415 3.57428 2.52649 -0.00001 2.67940 -0.00250 ( 0.21286 4.00000) 9.26415 1.79139 7.58140 0.00001 2.67037 -0.00263 ( 0.21286 4.00000) 10.80818 2.68255 10.10826 -0.00001 2.68241 0.00215 ( 0.21280 4.00000) 10.80818 2.68255 5.05336 -0.00005 2.68227 0.00282 ( 0.21280 4.00000) 10.80818 6.24860 2.52649 0.00000 2.67946 -0.00251 ( 0.21286 4.00000) 10.80818 9.81437 7.58140 0.00001 2.67031 -0.00258 ( 0.21286 4.00000) 9.26415 5.35688 10.10826 -0.00002 2.68246 0.00216 ( 0.21280 4.00000) 9.26415 5.35688 5.05336 0.00005 2.68231 0.00278 ( 0.21280 4.00000) 9.26415 8.92293 2.52649 -0.00001 2.67946 -0.00252 ( 0.21286 4.00000) 9.26415 7.14004 7.58140 0.00001 2.67034 -0.00264 ( 0.21286 4.00000) 10.80818 8.03120 10.10826 0.00003 2.68246 0.00215 ( 0.21280 4.00000) 10.80818 8.03120 5.05336 -0.00001 2.68224 0.00282 ( 0.21280 4.00000) 1.54402 0.87231 4.42750 -0.00005 -2.70004 -0.00202 ( -0.08975 4.00000) 1.54402 4.43807 9.48239 -0.00011 -2.69797 -0.00106 ( -0.08975 4.00000) 0.00000 10.67730 1.89353 -0.00016 -2.65412 0.00183 ( -0.08959 4.00000) 0.00000 10.67730 6.94841 -0.00007 -2.65378 0.00155 ( -0.08959 4.00000) 0.00000 3.54664 4.42750 -0.00007 -2.70003 -0.00204 ( -0.08975 4.00000) 0.00000 1.76375 9.48239 -0.00005 -2.69796 -0.00115 ( -0.08975 4.00000) 1.54402 2.65432 1.89353 -0.00041 -2.65405 0.00166 ( -0.08959 4.00000) 1.54402 2.65432 6.94841 -0.00010 -2.65380 0.00173 ( -0.08959 4.00000) 1.54402 6.22096 4.42750 -0.00005 -2.70004 -0.00205 ( -0.08975 4.00000) 1.54402 9.78672 9.48239 -0.00003 -2.69792 -0.00113 ( -0.08975 4.00000) 0.00000 5.32865 1.89353 -0.00019 -2.65408 0.00178 ( -0.08959 4.00000) 0.00000 5.32865 6.94841 0.00001 -2.65377 0.00161 ( -0.08959 4.00000) 0.00000 8.89529 4.42750 -0.00010 -2.70003 -0.00202 ( -0.08975 4.00000) 0.00000 7.11240 9.48239 -0.00011 -2.69789 -0.00121 ( -0.08975 4.00000) 1.54402 8.00297 1.89353 -0.00009 -2.65426 0.00170 ( -0.08959 4.00000) 1.54402 8.00297 6.94841 0.00004 -2.65385 0.00159 ( -0.08959 4.00000) 4.63208 0.87231 4.42750 -0.00003 -2.70003 -0.00211 ( -0.08975 4.00000) 4.63208 4.43807 9.48239 -0.00014 -2.69786 -0.00108 ( -0.08975 4.00000) 3.08805 10.67730 1.89353 -0.00011 -2.65412 0.00173 ( -0.08959 4.00000) 3.08805 10.67730 6.94841 -0.00004 -2.65381 0.00167 ( -0.08959 4.00000) 3.08805 3.54664 4.42750 0.00006 -2.70002 -0.00203 ( -0.08975 4.00000) 3.08805 1.76375 9.48239 0.00004 -2.69789 -0.00109 ( -0.08975 4.00000) 4.63208 2.65432 1.89353 -0.00014 -2.65427 0.00191 ( -0.08959 4.00000) 4.63208 2.65432 6.94841 -0.00014 -2.65388 0.00153 ( -0.08959 4.00000) 4.63208 6.22096 4.42750 -0.00004 -2.69994 -0.00197 ( -0.08975 4.00000) 4.63208 9.78672 9.48239 -0.00013 -2.69793 -0.00105 ( -0.08975 4.00000) 3.08805 5.32865 1.89353 0.00012 -2.65422 0.00178 ( -0.08959 4.00000) 3.08805 5.32865 6.94841 0.00005 -2.65380 0.00165 ( -0.08959 4.00000) 3.08805 8.89529 4.42750 0.00002 -2.69996 -0.00205 ( -0.08975 4.00000) 3.08805 7.11240 9.48239 -0.00005 -2.69797 -0.00112 ( -0.08975 4.00000) 4.63208 8.00297 1.89353 -0.00021 -2.65415 0.00187 ( -0.08959 4.00000) 4.63208 8.00297 6.94841 -0.00017 -2.65373 0.00167 ( -0.08959 4.00000) 7.72012 0.87231 4.42750 -0.00015 -2.70004 -0.00207 ( -0.08975 4.00000) 7.72012 4.43807 9.48239 -0.00005 -2.69791 -0.00100 ( -0.08975 4.00000) 6.17610 10.67730 1.89353 -0.00013 -2.65411 0.00176 ( -0.08959 4.00000) 6.17610 10.67730 6.94841 0.00004 -2.65376 0.00181 ( -0.08959 4.00000) 6.17610 3.54664 4.42750 -0.00003 -2.69999 -0.00201 ( -0.08975 4.00000) 6.17610 1.76375 9.48239 0.00006 -2.69795 -0.00118 ( -0.08975 4.00000) 7.72012 2.65432 1.89353 -0.00013 -2.65406 0.00174 ( -0.08959 4.00000) 7.72012 2.65432 6.94841 -0.00005 -2.65376 0.00159 ( -0.08959 4.00000) 7.72012 6.22096 4.42750 -0.00004 -2.70003 -0.00212 ( -0.08975 4.00000) 7.72012 9.78672 9.48239 -0.00009 -2.69793 -0.00106 ( -0.08975 4.00000) 6.17610 5.32865 1.89353 -0.00029 -2.65411 0.00169 ( -0.08959 4.00000) 6.17610 5.32865 6.94841 -0.00003 -2.65378 0.00174 ( -0.08959 4.00000) 6.17610 8.89529 4.42750 -0.00001 -2.70013 -0.00195 ( -0.08975 4.00000) 6.17610 7.11240 9.48239 -0.00010 -2.69789 -0.00124 ( -0.08975 4.00000) 7.72012 8.00297 1.89353 -0.00013 -2.65425 0.00179 ( -0.08959 4.00000) 7.72012 8.00297 6.94841 0.00005 -2.65381 0.00156 ( -0.08959 4.00000) 10.80818 0.87231 4.42750 -0.00003 -2.70007 -0.00206 ( -0.08975 4.00000) 10.80818 4.43807 9.48239 0.00001 -2.69787 -0.00122 ( -0.08975 4.00000) 9.26415 10.67730 1.89353 -0.00017 -2.65414 0.00179 ( -0.08959 4.00000) 9.26415 10.67730 6.94841 -0.00014 -2.65369 0.00161 ( -0.08959 4.00000) 9.26415 3.54664 4.42750 0.00011 -2.69999 -0.00205 ( -0.08975 4.00000) 9.26415 1.76375 9.48239 -0.00005 -2.69791 -0.00105 ( -0.08975 4.00000) 10.80818 2.65432 1.89353 -0.00016 -2.65417 0.00179 ( -0.08959 4.00000) 10.80818 2.65432 6.94841 -0.00008 -2.65380 0.00174 ( -0.08959 4.00000) 10.80818 6.22096 4.42750 0.00000 -2.70002 -0.00189 ( -0.08975 4.00000) 10.80818 9.78672 9.48239 -0.00002 -2.69795 -0.00117 ( -0.08975 4.00000) 9.26415 5.32865 1.89353 -0.00003 -2.65418 0.00174 ( -0.08959 4.00000) 9.26415 5.32865 6.94841 -0.00001 -2.65368 0.00159 ( -0.08959 4.00000) 9.26415 8.89529 4.42750 0.00001 -2.70005 -0.00202 ( -0.08975 4.00000) 9.26415 7.11240 9.48239 -0.00017 -2.69790 -0.00111 ( -0.08975 4.00000) 10.80818 8.00297 1.89353 -0.00012 -2.65406 0.00175 ( -0.08959 4.00000) 10.80818 8.00297 6.94841 -0.00007 -2.65382 0.00180 ( -0.08959 4.00000) ----------------------------------------------------------------------------------------- total drift (improves with k-points): -0.00530 0.13720 0.00112 -------------------------------------------------------------------------------------------------------- Linear response to external field, progress : Direction: 3 ----------------------------------------- Iteration 3( 1) --------------------------------------- POT+DIJ: cpu time 2.4540: real time 2.4586 HAMIL1: cpu time 22.6917: real time 22.7520 LRDIAG: cpu time 5.7804: real time 5.7876 LRDIIS: cpu time 75.9701: real time 76.1380 LRDIAG: cpu time 6.9434: real time 6.9859 -------------------------------------------- LOOP: cpu time 113.8397: real time 114.1222 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 = -23.41954590 --------------------------------------------------- free energy TOTEN = -23.41954590 eV energy without entropy = -23.41954590 ----------------------------------------- Iteration 3( 2) --------------------------------------- POT+DIJ: cpu time 2.3167: real time 2.3198 HAMIL1: cpu time 24.0277: real time 24.0577 LRDIAG: cpu time 5.9061: real time 5.9479 LRDIIS: cpu time 65.6357: real time 65.7517 LRDIAG: cpu time 6.7610: real time 6.8304 MIXING: cpu time 0.0308: real time 0.0308 -------------------------------------------- LOOP: cpu time 109.5217: real time 109.7855 Broyden mixing: rms(total) = 0.70079E+00 rms(broyden)= 0.70039E+00 rms(prec ) = 0.82266E+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 = -24.14454478 --------------------------------------------------- free energy TOTEN = -24.14454478 eV energy without entropy = -24.14454478 ----------------------------------------- Iteration 3( 3) --------------------------------------- POT+DIJ: cpu time 2.4231: real time 2.4251 HAMIL1: cpu time 24.0428: real time 24.1304 LRDIAG: cpu time 5.9479: real time 5.9526 LRDIIS: cpu time 65.9770: real time 66.1699 LRDIAG: cpu time 5.7923: real time 5.7965 MIXING: cpu time 0.0164: real time 0.0165 -------------------------------------------- LOOP: cpu time 109.0351: real time 109.3300 Broyden mixing: rms(total) = 0.41484E+00 rms(broyden)= 0.41482E+00 rms(prec ) = 0.48110E+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 = -0.43526822 -V(xc)+E(xc) XCENC = 0.25515404 PAW double counting = 1.95341354 -1.95103707 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -23.34416789 --------------------------------------------------- free energy TOTEN = -23.52190559 eV energy without entropy = -23.52190559 ----------------------------------------- Iteration 3( 4) --------------------------------------- POT+DIJ: cpu time 2.3165: real time 2.3188 HAMIL1: cpu time 24.0421: real time 24.1246 LRDIAG: cpu time 5.9448: real time 5.9482 LRDIIS: cpu time 67.4012: real time 67.5852 LRDIAG: cpu time 5.7852: real time 5.7889 MIXING: cpu time 0.0171: real time 0.0172 -------------------------------------------- LOOP: cpu time 110.3509: real time 110.6306 Broyden mixing: rms(total) = 0.62741E-01 rms(broyden)= 0.62737E-01 rms(prec ) = 0.71389E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1965 1.9963 2.3966 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.33689037 -V(xc)+E(xc) XCENC = 1.44190020 PAW double counting = 10.67531495 -10.66067564 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.55961067 --------------------------------------------------- free energy TOTEN = -23.43996153 eV energy without entropy = -23.43996153 ----------------------------------------- Iteration 3( 5) --------------------------------------- POT+DIJ: cpu time 2.3355: real time 2.3381 HAMIL1: cpu time 23.9901: real time 24.0726 LRDIAG: cpu time 5.9451: real time 5.9495 LRDIIS: cpu time 67.3170: real time 67.5576 LRDIAG: cpu time 5.7777: real time 5.7881 MIXING: cpu time 0.0174: real time 0.0174 -------------------------------------------- LOOP: cpu time 110.1998: real time 110.5491 Broyden mixing: rms(total) = 0.92219E-02 rms(broyden)= 0.92198E-02 rms(prec ) = 0.10219E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0001 1.4391 2.4410 2.1201 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41250217 -V(xc)+E(xc) XCENC = 1.56776363 PAW double counting = 10.74638476 -10.72961988 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.64499660 --------------------------------------------------- free energy TOTEN = -23.47297025 eV energy without entropy = -23.47297025 ----------------------------------------- Iteration 3( 6) --------------------------------------- POT+DIJ: cpu time 2.3216: real time 2.3270 HAMIL1: cpu time 23.7201: real time 23.8221 LRDIAG: cpu time 5.7650: real time 5.7720 LRDIIS: cpu time 69.3312: real time 69.5397 LRDIAG: cpu time 5.7825: real time 5.7863 MIXING: cpu time 0.0191: real time 0.0197 -------------------------------------------- LOOP: cpu time 111.7436: real time 112.1155 Broyden mixing: rms(total) = 0.37561E-02 rms(broyden)= 0.37553E-02 rms(prec ) = 0.40824E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8967 0.9922 2.4532 2.4532 1.6882 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42244247 -V(xc)+E(xc) XCENC = 1.58189849 PAW double counting = 10.53936518 -10.52260684 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65469667 --------------------------------------------------- free energy TOTEN = -23.47848231 eV energy without entropy = -23.47848231 ----------------------------------------- Iteration 3( 7) --------------------------------------- POT+DIJ: cpu time 2.3670: real time 2.3756 HAMIL1: cpu time 23.7682: real time 23.8088 LRDIAG: cpu time 5.9327: real time 5.9423 LRDIIS: cpu time 69.7992: real time 70.0715 LRDIAG: cpu time 5.7089: real time 5.7831 MIXING: cpu time 0.0183: real time 0.0184 -------------------------------------------- LOOP: cpu time 112.3806: real time 112.7947 Broyden mixing: rms(total) = 0.13079E-02 rms(broyden)= 0.13077E-02 rms(prec ) = 0.15049E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8905 2.7859 2.4181 1.9841 0.9690 1.2951 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42564231 -V(xc)+E(xc) XCENC = 1.58659876 PAW double counting = 10.41755784 -10.40085716 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65839599 --------------------------------------------------- free energy TOTEN = -23.48073887 eV energy without entropy = -23.48073887 ----------------------------------------- Iteration 3( 8) --------------------------------------- POT+DIJ: cpu time 2.3180: real time 2.3231 HAMIL1: cpu time 23.8974: real time 23.9885 LRDIAG: cpu time 5.9162: real time 5.9432 LRDIIS: cpu time 71.1163: real time 71.3819 LRDIAG: cpu time 5.7898: real time 5.7995 MIXING: cpu time 0.0191: real time 0.0191 -------------------------------------------- LOOP: cpu time 113.8735: real time 114.2803 Broyden mixing: rms(total) = 0.18657E-03 rms(broyden)= 0.18639E-03 rms(prec ) = 0.21395E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7857 2.8703 2.4533 1.9322 1.3843 1.0371 1.0371 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42998669 -V(xc)+E(xc) XCENC = 1.58991458 PAW double counting = 10.37018935 -10.35351554 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65844565 --------------------------------------------------- free energy TOTEN = -23.48184396 eV energy without entropy = -23.48184396 ----------------------------------------- Iteration 3( 9) --------------------------------------- POT+DIJ: cpu time 2.3300: real time 2.3341 HAMIL1: cpu time 23.9127: real time 24.0238 LRDIAG: cpu time 5.9479: real time 5.9541 LRDIIS: cpu time 73.6407: real time 73.9146 LRDIAG: cpu time 5.8129: real time 5.8202 MIXING: cpu time 0.0298: real time 0.0299 -------------------------------------------- LOOP: cpu time 116.5435: real time 116.9523 Broyden mixing: rms(total) = 0.94648E-04 rms(broyden)= 0.94629E-04 rms(prec ) = 0.10286E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8058 2.8543 2.3969 2.2347 1.8501 1.2825 1.0758 0.9466 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42965605 -V(xc)+E(xc) XCENC = 1.58990605 PAW double counting = 10.36654366 -10.34986782 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65884957 --------------------------------------------------- free energy TOTEN = -23.48192373 eV energy without entropy = -23.48192373 ----------------------------------------- Iteration 3( 10) --------------------------------------- POT+DIJ: cpu time 2.3774: real time 2.3811 HAMIL1: cpu time 23.9643: real time 24.0774 LRDIAG: cpu time 5.9276: real time 5.9362 LRDIIS: cpu time 77.1798: real time 77.5039 LRDIAG: cpu time 5.7823: real time 5.7916 MIXING: cpu time 0.0233: real time 0.0233 -------------------------------------------- LOOP: cpu time 120.1981: real time 120.6650 Broyden mixing: rms(total) = 0.27687E-04 rms(broyden)= 0.27679E-04 rms(prec ) = 0.32612E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8058 2.9537 2.5433 2.3524 2.0310 1.2941 1.2941 0.9891 0.9891 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42979635 -V(xc)+E(xc) XCENC = 1.58996181 PAW double counting = 10.36952508 -10.35284567 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65877592 --------------------------------------------------- free energy TOTEN = -23.48193105 eV energy without entropy = -23.48193105 ----------------------------------------- Iteration 3( 11) --------------------------------------- POT+DIJ: cpu time 2.3576: real time 2.3610 HAMIL1: cpu time 24.2484: real time 24.3406 LRDIAG: cpu time 5.9483: real time 5.9535 LRDIIS: cpu time 80.4025: real time 80.6120 LRDIAG: cpu time 5.7944: real time 5.7989 MIXING: cpu time 0.0207: real time 0.0207 -------------------------------------------- LOOP: cpu time 123.6141: real time 123.9340 Broyden mixing: rms(total) = 0.16554E-04 rms(broyden)= 0.16552E-04 rms(prec ) = 0.20311E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7165 2.9414 2.6565 2.4249 1.9801 1.3696 1.2790 1.0547 0.9793 0.7631 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42972028 -V(xc)+E(xc) XCENC = 1.58994829 PAW double counting = 10.36996060 -10.35328009 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65884729 --------------------------------------------------- free energy TOTEN = -23.48193877 eV energy without entropy = -23.48193877 ----------------------------------------- Iteration 3( 12) --------------------------------------- POT+DIJ: cpu time 2.3484: real time 2.3541 HAMIL1: cpu time 24.1152: real time 24.2390 LRDIAG: cpu time 5.9695: real time 5.9740 LRDIIS: cpu time 85.1787: real time 85.4549 LRDIAG: cpu time 5.7826: real time 5.7872 MIXING: cpu time 0.0216: real time 0.0216 -------------------------------------------- LOOP: cpu time 128.2478: real time 128.6667 Broyden mixing: rms(total) = 0.44697E-05 rms(broyden)= 0.44687E-05 rms(prec ) = 0.52015E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7253 2.9721 2.6594 2.4595 2.0726 1.8429 1.3336 0.9842 0.9842 0.9723 0.9723 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42974283 -V(xc)+E(xc) XCENC = 1.58995127 PAW double counting = 10.37019116 -10.35351076 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65882625 --------------------------------------------------- free energy TOTEN = -23.48193742 eV energy without entropy = -23.48193742 ----------------------------------------- Iteration 3( 13) --------------------------------------- POT+DIJ: cpu time 2.3176: real time 2.3201 HAMIL1: cpu time 23.9652: real time 24.0461 LRDIAG: cpu time 5.9508: real time 5.9548 LRDIIS: cpu time 88.4905: real time 88.7563 LRDIAG: cpu time 5.7782: real time 5.7819 MIXING: cpu time 0.0372: real time 0.0372 -------------------------------------------- LOOP: cpu time 131.3724: real time 131.7328 Broyden mixing: rms(total) = 0.28675E-05 rms(broyden)= 0.28673E-05 rms(prec ) = 0.35619E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6970 3.0284 2.7436 2.4236 2.2907 1.9363 1.2507 1.2507 1.0238 0.9943 0.9943 0.7301 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42975084 -V(xc)+E(xc) XCENC = 1.58995451 PAW double counting = 10.37032844 -10.35364811 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65882168 --------------------------------------------------- free energy TOTEN = -23.48193768 eV energy without entropy = -23.48193768 ----------------------------------------- Iteration 3( 14) --------------------------------------- POT+DIJ: cpu time 2.3675: real time 2.3690 HAMIL1: cpu time 23.6978: real time 23.7782 LRDIAG: cpu time 5.6969: real time 5.7003 LRDIIS: cpu time 91.2391: real time 91.4390 LRDIAG: cpu time 5.7404: real time 5.8072 MIXING: cpu time 0.0386: real time 0.0386 -------------------------------------------- LOOP: cpu time 133.6235: real time 133.9788 Broyden mixing: rms(total) = 0.61506E-06 rms(broyden)= 0.61386E-06 rms(prec ) = 0.67823E-06 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6374 3.0217 2.7606 2.4088 2.3156 1.9490 1.2984 1.2769 1.0429 1.0429 0.9582 0.7866 0.7866 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42975124 -V(xc)+E(xc) XCENC = 1.58995370 PAW double counting = 10.37033803 -10.35365775 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65882032 --------------------------------------------------- free energy TOTEN = -23.48193758 eV energy without entropy = -23.48193758 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 3 : -0.000 0.175 46.562 dielectric tensor component 3 : -0.000 0.024 7.307 -------------------------------------------------------------------------------------------------------- FORLOC: cpu time 0.0317: real time 0.0317 FORNL : cpu time 34.0166: real time 34.1004 STRESS: cpu time 67.4190: real time 67.6012 FORCOR: cpu time 0.1288: real time 0.1289 OFIELD: cpu time 0.0024: real time 0.0024 FORLOC: cpu time 0.0337: real time 0.0337 FORNL : cpu time 35.0537: real time 35.1377 STRESS: cpu time 67.4727: real time 67.7292 FORCOR: cpu time 0.1287: real time 0.1289 OFIELD: cpu time 0.0025: real time 0.0025 FORNLD: cpu time 508.6026: real time 510.1185 PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst) ----------------------------------------------------------------------------- 43.49882 0.00108 -0.00135 ( 1.94817 -0.00000 -0.00001) 0.00103 43.52105 1.59187 ( -0.00000 1.94606 0.04808) -0.00134 1.59182-81.69620 ( -0.00001 0.04808 -3.82452) PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2) ----------------------------------------------------------------------------- 0.52171 0.00001 -0.00002 0.00001 0.52197 0.01909 -0.00002 0.01909 -0.97983 POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic) ----------------------------------------------------------------------------------------- 1.54402 0.89995 2.52649 0.00001 -0.00407 2.63064 ( 0.21286 4.00000) 1.54402 4.46572 7.58140 -0.00004 -0.00387 2.63069 ( 0.21286 4.00000) 12.35220 0.00824 10.10826 -0.00007 -0.00102 2.90987 ( 0.21280 4.00000) 12.35220 0.00823 5.05336 0.00006 -0.00035 2.90994 ( 0.21280 4.00000) 12.35220 3.57428 2.52649 0.00013 -0.00400 2.63076 ( 0.21286 4.00000) 12.35220 1.79139 7.58140 0.00003 -0.00384 2.63078 ( 0.21286 4.00000) 1.54402 2.68255 10.10826 -0.00009 -0.00085 2.90998 ( 0.21280 4.00000) 1.54402 2.68255 5.05336 -0.00010 -0.00029 2.90991 ( 0.21280 4.00000) 1.54402 6.24860 2.52649 0.00002 -0.00409 2.63051 ( 0.21286 4.00000) 1.54402 9.81437 7.58140 -0.00000 -0.00383 2.63069 ( 0.21286 4.00000) 12.35220 5.35688 10.10826 0.00007 -0.00100 2.90992 ( 0.21280 4.00000) 12.35220 5.35688 5.05336 0.00003 -0.00035 2.90985 ( 0.21280 4.00000) 12.35220 8.92293 2.52649 0.00004 -0.00402 2.63070 ( 0.21286 4.00000) 12.35220 7.14004 7.58140 -0.00004 -0.00380 2.63085 ( 0.21286 4.00000) 1.54402 8.03120 10.10826 -0.00003 -0.00088 2.90983 ( 0.21280 4.00000) 1.54402 8.03120 5.05336 -0.00001 -0.00027 2.90993 ( 0.21280 4.00000) 4.63208 0.89995 2.52649 0.00002 -0.00399 2.63058 ( 0.21286 4.00000) 4.63208 4.46572 7.58140 0.00006 -0.00379 2.63075 ( 0.21286 4.00000) 3.08805 0.00824 10.10826 -0.00005 -0.00099 2.90988 ( 0.21280 4.00000) 3.08805 0.00823 5.05336 -0.00000 -0.00040 2.90990 ( 0.21280 4.00000) 3.08805 3.57428 2.52649 0.00007 -0.00396 2.63067 ( 0.21286 4.00000) 3.08805 1.79139 7.58140 -0.00010 -0.00382 2.63062 ( 0.21286 4.00000) 4.63208 2.68255 10.10826 0.00011 -0.00090 2.90995 ( 0.21280 4.00000) 4.63208 2.68255 5.05336 0.00000 -0.00018 2.90989 ( 0.21280 4.00000) 4.63208 6.24860 2.52649 -0.00002 -0.00401 2.63069 ( 0.21286 4.00000) 4.63208 9.81437 7.58140 0.00011 -0.00383 2.63075 ( 0.21286 4.00000) 3.08805 5.35688 10.10826 0.00010 -0.00099 2.90986 ( 0.21280 4.00000) 3.08805 5.35688 5.05336 0.00013 -0.00030 2.90989 ( 0.21280 4.00000) 3.08805 8.92293 2.52649 -0.00009 -0.00403 2.63055 ( 0.21286 4.00000) 3.08805 7.14004 7.58140 0.00000 -0.00388 2.63069 ( 0.21286 4.00000) 4.63208 8.03120 10.10826 0.00004 -0.00094 2.90985 ( 0.21280 4.00000) 4.63208 8.03120 5.05336 -0.00002 -0.00030 2.90991 ( 0.21280 4.00000) 7.72012 0.89995 2.52649 0.00005 -0.00410 2.63067 ( 0.21286 4.00000) 7.72012 4.46572 7.58140 -0.00007 -0.00389 2.63064 ( 0.21286 4.00000) 6.17610 0.00824 10.10826 -0.00007 -0.00103 2.90982 ( 0.21280 4.00000) 6.17610 0.00823 5.05336 0.00008 -0.00034 2.90991 ( 0.21280 4.00000) 6.17610 3.57428 2.52649 -0.00000 -0.00394 2.63079 ( 0.21286 4.00000) 6.17610 1.79139 7.58140 -0.00014 -0.00388 2.63060 ( 0.21286 4.00000) 7.72012 2.68255 10.10826 -0.00001 -0.00090 2.90989 ( 0.21280 4.00000) 7.72012 2.68255 5.05336 0.00000 -0.00028 2.90984 ( 0.21280 4.00000) 7.72012 6.24860 2.52649 -0.00005 -0.00404 2.63057 ( 0.21286 4.00000) 7.72012 9.81437 7.58140 -0.00006 -0.00382 2.63069 ( 0.21286 4.00000) 6.17610 5.35688 10.10826 -0.00006 -0.00096 2.90998 ( 0.21280 4.00000) 6.17610 5.35688 5.05336 -0.00007 -0.00038 2.90988 ( 0.21280 4.00000) 6.17610 8.92293 2.52649 0.00002 -0.00406 2.63065 ( 0.21286 4.00000) 6.17610 7.14004 7.58140 -0.00008 -0.00384 2.63078 ( 0.21286 4.00000) 7.72012 8.03120 10.10826 -0.00005 -0.00096 2.90983 ( 0.21280 4.00000) 7.72012 8.03120 5.05336 -0.00001 -0.00030 2.90988 ( 0.21280 4.00000) 10.80818 0.89995 2.52649 -0.00002 -0.00401 2.63060 ( 0.21286 4.00000) 10.80818 4.46572 7.58140 -0.00004 -0.00381 2.63063 ( 0.21286 4.00000) 9.26415 0.00824 10.10826 0.00000 -0.00100 2.90998 ( 0.21280 4.00000) 9.26415 0.00823 5.05336 -0.00005 -0.00035 2.90994 ( 0.21280 4.00000) 9.26415 3.57428 2.52649 0.00009 -0.00399 2.63066 ( 0.21286 4.00000) 9.26415 1.79139 7.58140 -0.00000 -0.00388 2.63064 ( 0.21286 4.00000) 10.80818 2.68255 10.10826 0.00012 -0.00086 2.90986 ( 0.21280 4.00000) 10.80818 2.68255 5.05336 0.00007 -0.00024 2.90986 ( 0.21280 4.00000) 10.80818 6.24860 2.52649 -0.00004 -0.00398 2.63068 ( 0.21286 4.00000) 10.80818 9.81437 7.58140 -0.00002 -0.00380 2.63072 ( 0.21286 4.00000) 9.26415 5.35688 10.10826 0.00019 -0.00097 2.90984 ( 0.21280 4.00000) 9.26415 5.35688 5.05336 0.00007 -0.00023 2.90988 ( 0.21280 4.00000) 9.26415 8.92293 2.52649 -0.00001 -0.00401 2.63059 ( 0.21286 4.00000) 9.26415 7.14004 7.58140 0.00004 -0.00387 2.63076 ( 0.21286 4.00000) 10.80818 8.03120 10.10826 0.00003 -0.00094 2.90989 ( 0.21280 4.00000) 10.80818 8.03120 5.05336 -0.00000 -0.00036 2.90987 ( 0.21280 4.00000) 1.54402 0.87231 4.42750 -0.00018 -0.00415 -2.73296 ( -0.08975 4.00000) 1.54402 4.43807 9.48239 -0.00005 -0.00392 -2.73291 ( -0.08975 4.00000) 0.00000 10.67730 1.89353 0.00003 0.00867 -2.80428 ( -0.08959 4.00000) 0.00000 10.67730 6.94841 -0.00006 0.00837 -2.80405 ( -0.08959 4.00000) 0.00000 3.54664 4.42750 0.00015 -0.00411 -2.73314 ( -0.08975 4.00000) 0.00000 1.76375 9.48239 0.00007 -0.00373 -2.73301 ( -0.08975 4.00000) 1.54402 2.65432 1.89353 -0.00012 0.00902 -2.80408 ( -0.08959 4.00000) 1.54402 2.65432 6.94841 -0.00001 0.00829 -2.80416 ( -0.08959 4.00000) 1.54402 6.22096 4.42750 0.00011 -0.00416 -2.73314 ( -0.08975 4.00000) 1.54402 9.78672 9.48239 -0.00001 -0.00392 -2.73324 ( -0.08975 4.00000) 0.00000 5.32865 1.89353 0.00009 0.00889 -2.80393 ( -0.08959 4.00000) 0.00000 5.32865 6.94841 0.00015 0.00821 -2.80385 ( -0.08959 4.00000) 0.00000 8.89529 4.42750 0.00023 -0.00399 -2.73303 ( -0.08975 4.00000) 0.00000 7.11240 9.48239 0.00008 -0.00373 -2.73319 ( -0.08975 4.00000) 1.54402 8.00297 1.89353 -0.00000 0.00892 -2.80436 ( -0.08959 4.00000) 1.54402 8.00297 6.94841 0.00006 0.00822 -2.80416 ( -0.08959 4.00000) 4.63208 0.87231 4.42750 -0.00003 -0.00416 -2.73309 ( -0.08975 4.00000) 4.63208 4.43807 9.48239 -0.00002 -0.00397 -2.73316 ( -0.08975 4.00000) 3.08805 10.67730 1.89353 0.00003 0.00885 -2.80417 ( -0.08959 4.00000) 3.08805 10.67730 6.94841 -0.00005 0.00820 -2.80392 ( -0.08959 4.00000) 3.08805 3.54664 4.42750 0.00006 -0.00410 -2.73304 ( -0.08975 4.00000) 3.08805 1.76375 9.48239 0.00001 -0.00382 -2.73311 ( -0.08975 4.00000) 4.63208 2.65432 1.89353 0.00007 0.00878 -2.80392 ( -0.08959 4.00000) 4.63208 2.65432 6.94841 0.00022 0.00830 -2.80424 ( -0.08959 4.00000) 4.63208 6.22096 4.42750 -0.00011 -0.00409 -2.73295 ( -0.08975 4.00000) 4.63208 9.78672 9.48239 0.00014 -0.00371 -2.73312 ( -0.08975 4.00000) 3.08805 5.32865 1.89353 0.00019 0.00873 -2.80429 ( -0.08959 4.00000) 3.08805 5.32865 6.94841 0.00021 0.00835 -2.80387 ( -0.08959 4.00000) 3.08805 8.89529 4.42750 -0.00003 -0.00405 -2.73307 ( -0.08975 4.00000) 3.08805 7.11240 9.48239 0.00006 -0.00376 -2.73306 ( -0.08975 4.00000) 4.63208 8.00297 1.89353 0.00010 0.00896 -2.80394 ( -0.08959 4.00000) 4.63208 8.00297 6.94841 0.00010 0.00835 -2.80425 ( -0.08959 4.00000) 7.72012 0.87231 4.42750 -0.00007 -0.00413 -2.73307 ( -0.08975 4.00000) 7.72012 4.43807 9.48239 -0.00003 -0.00398 -2.73302 ( -0.08975 4.00000) 6.17610 10.67730 1.89353 0.00007 0.00871 -2.80417 ( -0.08959 4.00000) 6.17610 10.67730 6.94841 0.00004 0.00821 -2.80405 ( -0.08959 4.00000) 6.17610 3.54664 4.42750 0.00003 -0.00408 -2.73302 ( -0.08975 4.00000) 6.17610 1.76375 9.48239 -0.00010 -0.00381 -2.73301 ( -0.08975 4.00000) 7.72012 2.65432 1.89353 0.00004 0.00898 -2.80415 ( -0.08959 4.00000) 7.72012 2.65432 6.94841 0.00023 0.00840 -2.80420 ( -0.08959 4.00000) 7.72012 6.22096 4.42750 0.00010 -0.00417 -2.73328 ( -0.08975 4.00000) 7.72012 9.78672 9.48239 0.00002 -0.00392 -2.73313 ( -0.08975 4.00000) 6.17610 5.32865 1.89353 0.00000 0.00889 -2.80390 ( -0.08959 4.00000) 6.17610 5.32865 6.94841 -0.00018 0.00813 -2.80391 ( -0.08959 4.00000) 6.17610 8.89529 4.42750 0.00022 -0.00408 -2.73301 ( -0.08975 4.00000) 6.17610 7.11240 9.48239 0.00002 -0.00370 -2.73325 ( -0.08975 4.00000) 7.72012 8.00297 1.89353 -0.00011 0.00872 -2.80443 ( -0.08959 4.00000) 7.72012 8.00297 6.94841 0.00007 0.00826 -2.80405 ( -0.08959 4.00000) 10.80818 0.87231 4.42750 -0.00011 -0.00414 -2.73330 ( -0.08975 4.00000) 10.80818 4.43807 9.48239 -0.00020 -0.00389 -2.73314 ( -0.08975 4.00000) 9.26415 10.67730 1.89353 -0.00000 0.00885 -2.80417 ( -0.08959 4.00000) 9.26415 10.67730 6.94841 -0.00007 0.00831 -2.80411 ( -0.08959 4.00000) 9.26415 3.54664 4.42750 0.00004 -0.00412 -2.73296 ( -0.08975 4.00000) 9.26415 1.76375 9.48239 0.00005 -0.00380 -2.73311 ( -0.08975 4.00000) 10.80818 2.65432 1.89353 0.00011 0.00890 -2.80410 ( -0.08959 4.00000) 10.80818 2.65432 6.94841 0.00025 0.00810 -2.80412 ( -0.08959 4.00000) 10.80818 6.22096 4.42750 -0.00012 -0.00419 -2.73280 ( -0.08975 4.00000) 10.80818 9.78672 9.48239 -0.00002 -0.00376 -2.73317 ( -0.08975 4.00000) 9.26415 5.32865 1.89353 0.00030 0.00878 -2.80414 ( -0.08959 4.00000) 9.26415 5.32865 6.94841 0.00006 0.00849 -2.80400 ( -0.08959 4.00000) 9.26415 8.89529 4.42750 -0.00002 -0.00408 -2.73298 ( -0.08975 4.00000) 9.26415 7.11240 9.48239 0.00015 -0.00377 -2.73300 ( -0.08975 4.00000) 10.80818 8.00297 1.89353 0.00001 0.00897 -2.80381 ( -0.08959 4.00000) 10.80818 8.00297 6.94841 0.00013 0.00810 -2.80406 ( -0.08959 4.00000) ----------------------------------------------------------------------------------------- total drift (improves with k-points): 0.00262 0.00107 0.10881 -------------------------------------------------------------------------------------------------------- MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT) ------------------------------------------------------ 7.010335 0.000078 -0.000046 0.000084 7.013598 0.023664 -0.000041 0.023683 7.307236 ------------------------------------------------------ -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT) ------------------------------------------------------ 7.010335 0.000078 -0.000046 0.000084 7.013598 0.023664 -0.000041 0.023683 7.307236 ------------------------------------------------------ PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst) XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------- x -0.00112 -0.00015 0.00105 1.33267 0.00014 48.58606 y -2.22193 0.41656 -1.73262 0.00070 48.68686 -0.00008 z 43.49882 43.52105 -81.69620 0.00103 1.59182 -0.00135 PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2) XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------- x -0.00001 -0.00000 0.00001 0.01598 0.00000 0.58272 y -0.02665 0.00500 -0.02078 0.00001 0.58393 -0.00000 z 0.52171 0.52197 -0.97983 0.00001 0.01909 -0.00002 BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output) --------------------------------------------------------------------------------- ion 1 1 2.66617 0.00003 -0.00003 2 -0.00002 2.67833 -0.00256 3 -0.00001 -0.00408 2.62979 ion 2 1 2.67518 0.00001 -0.00007 2 -0.00000 2.66922 -0.00267 3 -0.00006 -0.00388 2.62984 ion 3 1 2.67843 0.00006 -0.00003 2 0.00000 2.68139 0.00214 3 -0.00009 -0.00103 2.90902 ion 4 1 2.67835 0.00005 -0.00000 2 -0.00001 2.68122 0.00281 3 0.00004 -0.00036 2.90909 ion 5 1 2.66616 -0.00002 0.00001 2 0.00003 2.67826 -0.00261 3 0.00011 -0.00401 2.62991 ion 6 1 2.67514 0.00002 0.00000 2 0.00004 2.66924 -0.00260 3 0.00000 -0.00385 2.62993 ion 7 1 2.67837 0.00006 0.00001 2 -0.00000 2.68134 0.00216 3 -0.00011 -0.00086 2.90913 ion 8 1 2.67855 0.00006 0.00005 2 0.00002 2.68118 0.00280 3 -0.00012 -0.00030 2.90906 ion 9 1 2.66612 0.00003 0.00005 2 -0.00000 2.67837 -0.00245 3 -0.00000 -0.00410 2.62966 ion 10 1 2.67519 -0.00004 -0.00012 2 0.00001 2.66928 -0.00272 3 -0.00002 -0.00384 2.62984 ion 11 1 2.67840 0.00007 -0.00001 2 0.00001 2.68134 0.00213 3 0.00005 -0.00101 2.90907 ion 12 1 2.67851 0.00006 0.00005 2 0.00000 2.68128 0.00284 3 0.00001 -0.00036 2.90900 ion 13 1 2.66605 -0.00000 0.00009 2 -0.00006 2.67834 -0.00262 3 0.00002 -0.00403 2.62985 ion 14 1 2.67505 0.00005 -0.00004 2 -0.00003 2.66926 -0.00267 3 -0.00006 -0.00381 2.63000 ion 15 1 2.67842 -0.00002 -0.00006 2 0.00004 2.68135 0.00216 3 -0.00005 -0.00089 2.90898 ion 16 1 2.67843 -0.00001 -0.00006 2 0.00010 2.68114 0.00278 3 -0.00003 -0.00028 2.90908 ion 17 1 2.66609 0.00006 0.00003 2 0.00007 2.67834 -0.00261 3 -0.00000 -0.00400 2.62973 ion 18 1 2.67513 0.00002 -0.00005 2 0.00003 2.66927 -0.00268 3 0.00004 -0.00380 2.62990 ion 19 1 2.67840 0.00006 -0.00002 2 0.00011 2.68134 0.00216 3 -0.00007 -0.00100 2.90903 ion 20 1 2.67856 -0.00003 0.00001 2 0.00004 2.68115 0.00277 3 -0.00002 -0.00041 2.90905 ion 21 1 2.66606 0.00006 0.00007 2 0.00013 2.67834 -0.00253 3 0.00005 -0.00397 2.62982 ion 22 1 2.67509 0.00008 -0.00003 2 0.00005 2.66932 -0.00263 3 -0.00012 -0.00383 2.62977 ion 23 1 2.67839 -0.00000 -0.00007 2 -0.00001 2.68134 0.00210 3 0.00009 -0.00090 2.90910 ion 24 1 2.67840 0.00008 0.00002 2 -0.00001 2.68123 0.00280 3 -0.00002 -0.00019 2.90904 ion 25 1 2.66621 0.00002 -0.00000 2 0.00002 2.67833 -0.00252 3 -0.00004 -0.00401 2.62984 ion 26 1 2.67509 0.00005 -0.00007 2 -0.00002 2.66921 -0.00255 3 0.00009 -0.00384 2.62990 ion 27 1 2.67840 -0.00002 0.00000 2 0.00014 2.68140 0.00216 3 0.00008 -0.00100 2.90901 ion 28 1 2.67837 0.00001 0.00003 2 0.00005 2.68123 0.00278 3 0.00011 -0.00031 2.90904 ion 29 1 2.66617 -0.00001 0.00007 2 0.00004 2.67834 -0.00251 3 -0.00011 -0.00404 2.62970 ion 30 1 2.67514 0.00004 0.00002 2 0.00004 2.66925 -0.00262 3 -0.00002 -0.00388 2.62984 ion 31 1 2.67834 0.00004 0.00002 2 -0.00001 2.68141 0.00212 3 0.00002 -0.00095 2.90900 ion 32 1 2.67853 0.00002 -0.00003 2 0.00002 2.68120 0.00282 3 -0.00004 -0.00031 2.90906 ion 33 1 2.66618 -0.00000 0.00006 2 0.00000 2.67828 -0.00258 3 0.00003 -0.00411 2.62982 ion 34 1 2.67515 0.00007 -0.00009 2 -0.00002 2.66925 -0.00262 3 -0.00009 -0.00390 2.62979 ion 35 1 2.67841 0.00005 -0.00006 2 0.00006 2.68138 0.00214 3 -0.00010 -0.00104 2.90897 ion 36 1 2.67834 -0.00001 -0.00003 2 0.00011 2.68119 0.00276 3 0.00006 -0.00035 2.90906 ion 37 1 2.66609 -0.00000 0.00002 2 -0.00004 2.67832 -0.00247 3 -0.00003 -0.00394 2.62994 ion 38 1 2.67517 -0.00003 -0.00004 2 0.00004 2.66925 -0.00262 3 -0.00016 -0.00389 2.62975 ion 39 1 2.67841 0.00002 0.00000 2 -0.00002 2.68140 0.00217 3 -0.00003 -0.00091 2.90904 ion 40 1 2.67857 0.00001 0.00006 2 -0.00005 2.68118 0.00278 3 -0.00002 -0.00029 2.90899 ion 41 1 2.66604 0.00003 0.00005 2 0.00006 2.67834 -0.00253 3 -0.00007 -0.00405 2.62972 ion 42 1 2.67518 0.00004 -0.00003 2 -0.00001 2.66928 -0.00263 3 -0.00009 -0.00383 2.62984 ion 43 1 2.67836 0.00006 0.00003 2 -0.00000 2.68130 0.00216 3 -0.00008 -0.00097 2.90913 ion 44 1 2.67852 0.00004 0.00004 2 0.00001 2.68121 0.00283 3 -0.00009 -0.00039 2.90903 ion 45 1 2.66606 0.00000 0.00006 2 0.00000 2.67839 -0.00255 3 0.00000 -0.00407 2.62980 ion 46 1 2.67510 0.00000 -0.00004 2 0.00001 2.66924 -0.00271 3 -0.00010 -0.00385 2.62993 ion 47 1 2.67842 -0.00005 -0.00006 2 0.00007 2.68138 0.00215 3 -0.00007 -0.00097 2.90898 ion 48 1 2.67844 0.00003 -0.00004 2 0.00004 2.68118 0.00275 3 -0.00003 -0.00030 2.90903 ion 49 1 2.66611 0.00005 0.00003 2 0.00003 2.67832 -0.00251 3 -0.00004 -0.00401 2.62975 ion 50 1 2.67516 -0.00003 -0.00006 2 0.00005 2.66928 -0.00267 3 -0.00006 -0.00381 2.62978 ion 51 1 2.67836 0.00011 -0.00001 2 0.00004 2.68132 0.00215 3 -0.00002 -0.00101 2.90913 ion 52 1 2.67851 0.00000 0.00002 2 0.00006 2.68119 0.00283 3 -0.00007 -0.00036 2.90909 ion 53 1 2.66607 0.00003 0.00002 2 0.00003 2.67833 -0.00251 3 0.00007 -0.00400 2.62981 ion 54 1 2.67516 0.00006 -0.00001 2 0.00005 2.66930 -0.00264 3 -0.00002 -0.00389 2.62979 ion 55 1 2.67836 -0.00003 -0.00008 2 0.00003 2.68134 0.00214 3 0.00010 -0.00087 2.90901 ion 56 1 2.67842 0.00001 -0.00006 2 -0.00001 2.68119 0.00282 3 0.00005 -0.00025 2.90901 ion 57 1 2.66619 0.00005 0.00002 2 0.00004 2.67839 -0.00252 3 -0.00006 -0.00399 2.62983 ion 58 1 2.67505 -0.00003 -0.00006 2 0.00005 2.66924 -0.00259 3 -0.00004 -0.00380 2.62987 ion 59 1 2.67839 0.00001 -0.00010 2 0.00003 2.68139 0.00215 3 0.00017 -0.00098 2.90899 ion 60 1 2.67836 0.00006 0.00001 2 0.00009 2.68123 0.00277 3 0.00005 -0.00023 2.90903 ion 61 1 2.66616 -0.00000 0.00002 2 0.00003 2.67839 -0.00253 3 -0.00003 -0.00402 2.62974 ion 62 1 2.67520 0.00004 -0.00008 2 0.00005 2.66927 -0.00265 3 0.00002 -0.00388 2.62991 ion 63 1 2.67833 0.00005 -0.00003 2 0.00007 2.68139 0.00214 3 0.00000 -0.00095 2.90904 ion 64 1 2.67854 -0.00002 0.00001 2 0.00003 2.68117 0.00281 3 -0.00002 -0.00037 2.90902 ion 65 1 -2.69599 0.00014 0.00010 2 -0.00001 -2.70111 -0.00203 3 -0.00021 -0.00415 -2.73381 ion 66 1 -2.69832 -0.00011 -0.00002 2 -0.00007 -2.69904 -0.00107 3 -0.00007 -0.00393 -2.73376 ion 67 1 -2.65172 -0.00003 0.00017 2 -0.00012 -2.65519 0.00182 3 0.00001 0.00866 -2.80513 ion 68 1 -2.65208 0.00020 -0.00027 2 -0.00003 -2.65485 0.00155 3 -0.00008 0.00836 -2.80490 ion 69 1 -2.69598 0.00016 -0.00013 2 -0.00003 -2.70110 -0.00204 3 0.00012 -0.00412 -2.73399 ion 70 1 -2.69831 0.00007 0.00003 2 -0.00001 -2.69903 -0.00116 3 0.00005 -0.00374 -2.73386 ion 71 1 -2.65171 -0.00002 0.00010 2 -0.00037 -2.65513 0.00165 3 -0.00014 0.00901 -2.80493 ion 72 1 -2.65208 0.00002 0.00007 2 -0.00005 -2.65487 0.00172 3 -0.00003 0.00828 -2.80501 ion 73 1 -2.69590 -0.00007 0.00016 2 -0.00001 -2.70111 -0.00206 3 0.00009 -0.00417 -2.73399 ion 74 1 -2.69845 0.00003 -0.00009 2 0.00001 -2.69899 -0.00114 3 -0.00003 -0.00393 -2.73409 ion 75 1 -2.65176 0.00001 -0.00006 2 -0.00015 -2.65515 0.00178 3 0.00007 0.00888 -2.80478 ion 76 1 -2.65214 -0.00009 -0.00004 2 0.00005 -2.65484 0.00160 3 0.00013 0.00820 -2.80470 ion 77 1 -2.69593 -0.00011 0.00010 2 -0.00005 -2.70110 -0.00203 3 0.00021 -0.00400 -2.73388 ion 78 1 -2.69829 -0.00000 -0.00016 2 -0.00007 -2.69896 -0.00122 3 0.00006 -0.00374 -2.73404 ion 79 1 -2.65174 -0.00020 0.00000 2 -0.00005 -2.65533 0.00169 3 -0.00002 0.00891 -2.80521 ion 80 1 -2.65204 0.00007 0.00001 2 0.00008 -2.65493 0.00158 3 0.00004 0.00821 -2.80501 ion 81 1 -2.69581 -0.00006 0.00016 2 0.00001 -2.70110 -0.00212 3 -0.00006 -0.00417 -2.73394 ion 82 1 -2.69840 0.00013 0.00012 2 -0.00010 -2.69893 -0.00109 3 -0.00004 -0.00398 -2.73401 ion 83 1 -2.65180 -0.00004 0.00002 2 -0.00006 -2.65519 0.00173 3 0.00001 0.00884 -2.80502 ion 84 1 -2.65212 -0.00027 0.00015 2 -0.00000 -2.65488 0.00166 3 -0.00007 0.00819 -2.80477 ion 85 1 -2.69584 -0.00013 0.00009 2 0.00010 -2.70110 -0.00204 3 0.00004 -0.00410 -2.73389 ion 86 1 -2.69829 -0.00005 0.00001 2 0.00008 -2.69896 -0.00109 3 -0.00001 -0.00383 -2.73396 ion 87 1 -2.65169 -0.00014 -0.00000 2 -0.00010 -2.65534 0.00190 3 0.00004 0.00877 -2.80477 ion 88 1 -2.65203 0.00013 -0.00005 2 -0.00009 -2.65495 0.00152 3 0.00020 0.00829 -2.80509 ion 89 1 -2.69591 0.00010 -0.00012 2 0.00001 -2.70102 -0.00198 3 -0.00013 -0.00409 -2.73380 ion 90 1 -2.69835 -0.00007 0.00003 2 -0.00009 -2.69900 -0.00106 3 0.00012 -0.00371 -2.73397 ion 91 1 -2.65185 -0.00018 -0.00004 2 0.00016 -2.65529 0.00178 3 0.00017 0.00872 -2.80514 ion 92 1 -2.65211 -0.00005 -0.00013 2 0.00009 -2.65487 0.00164 3 0.00019 0.00834 -2.80472 ion 93 1 -2.69599 0.00007 -0.00014 2 0.00006 -2.70103 -0.00206 3 -0.00005 -0.00406 -2.73392 ion 94 1 -2.69841 0.00003 0.00006 2 -0.00001 -2.69904 -0.00112 3 0.00003 -0.00377 -2.73391 ion 95 1 -2.65173 -0.00002 -0.00000 2 -0.00017 -2.65522 0.00187 3 0.00008 0.00895 -2.80479 ion 96 1 -2.65207 -0.00007 -0.00003 2 -0.00013 -2.65480 0.00166 3 0.00008 0.00835 -2.80510 ion 97 1 -2.69591 0.00012 0.00000 2 -0.00011 -2.70111 -0.00208 3 -0.00009 -0.00414 -2.73392 ion 98 1 -2.69832 -0.00004 -0.00005 2 -0.00001 -2.69898 -0.00101 3 -0.00006 -0.00399 -2.73387 ion 99 1 -2.65168 -0.00011 0.00014 2 -0.00008 -2.65518 0.00175 3 0.00005 0.00870 -2.80502 ion 100 1 -2.65210 0.00003 0.00005 2 0.00009 -2.65483 0.00180 3 0.00002 0.00820 -2.80490 ion 101 1 -2.69605 0.00019 -0.00011 2 0.00001 -2.70106 -0.00202 3 0.00001 -0.00408 -2.73387 ion 102 1 -2.69835 -0.00001 -0.00001 2 0.00010 -2.69902 -0.00119 3 -0.00012 -0.00382 -2.73386 ion 103 1 -2.65176 -0.00001 0.00003 2 -0.00009 -2.65513 0.00173 3 0.00002 0.00897 -2.80500 ion 104 1 -2.65207 -0.00009 -0.00001 2 -0.00001 -2.65483 0.00159 3 0.00020 0.00840 -2.80505 ion 105 1 -2.69591 -0.00009 0.00002 2 -0.00000 -2.70110 -0.00213 3 0.00008 -0.00418 -2.73413 ion 106 1 -2.69837 0.00002 -0.00008 2 -0.00005 -2.69900 -0.00107 3 -0.00000 -0.00393 -2.73398 ion 107 1 -2.65180 0.00004 -0.00012 2 -0.00025 -2.65518 0.00168 3 -0.00002 0.00888 -2.80475 ion 108 1 -2.65208 -0.00002 0.00003 2 0.00001 -2.65485 0.00173 3 -0.00020 0.00812 -2.80476 ion 109 1 -2.69598 -0.00003 0.00014 2 0.00003 -2.70120 -0.00196 3 0.00020 -0.00409 -2.73386 ion 110 1 -2.69831 -0.00003 -0.00012 2 -0.00006 -2.69896 -0.00124 3 -0.00000 -0.00371 -2.73410 ion 111 1 -2.65173 -0.00018 0.00006 2 -0.00009 -2.65532 0.00178 3 -0.00013 0.00871 -2.80528 ion 112 1 -2.65202 0.00007 -0.00011 2 0.00010 -2.65488 0.00155 3 0.00005 0.00825 -2.80490 ion 113 1 -2.69585 0.00002 0.00012 2 0.00002 -2.70114 -0.00207 3 -0.00013 -0.00414 -2.73415 ion 114 1 -2.69844 -0.00008 0.00016 2 0.00006 -2.69895 -0.00123 3 -0.00022 -0.00390 -2.73399 ion 115 1 -2.65182 -0.00001 -0.00002 2 -0.00013 -2.65521 0.00178 3 -0.00002 0.00884 -2.80502 ion 116 1 -2.65214 -0.00007 0.00003 2 -0.00010 -2.65476 0.00160 3 -0.00010 0.00830 -2.80496 ion 117 1 -2.69588 -0.00018 0.00018 2 0.00015 -2.70107 -0.00206 3 0.00002 -0.00413 -2.73381 ion 118 1 -2.69831 -0.00008 -0.00001 2 -0.00001 -2.69899 -0.00106 3 0.00003 -0.00381 -2.73396 ion 119 1 -2.65175 -0.00021 0.00002 2 -0.00012 -2.65524 0.00178 3 0.00009 0.00889 -2.80495 ion 120 1 -2.65199 -0.00001 0.00015 2 -0.00003 -2.65487 0.00173 3 0.00023 0.00809 -2.80497 ion 121 1 -2.69595 0.00005 -0.00001 2 0.00004 -2.70109 -0.00190 3 -0.00014 -0.00420 -2.73365 ion 122 1 -2.69837 -0.00014 0.00000 2 0.00003 -2.69903 -0.00117 3 -0.00004 -0.00377 -2.73402 ion 123 1 -2.65173 -0.00019 -0.00003 2 0.00002 -2.65525 0.00173 3 0.00028 0.00877 -2.80499 ion 124 1 -2.65218 0.00008 -0.00010 2 0.00003 -2.65475 0.00158 3 0.00004 0.00848 -2.80485 ion 125 1 -2.69603 0.00006 -0.00002 2 0.00005 -2.70112 -0.00203 3 -0.00004 -0.00409 -2.73383 ion 126 1 -2.69830 0.00008 0.00004 2 -0.00013 -2.69897 -0.00112 3 0.00013 -0.00378 -2.73385 ion 127 1 -2.65173 -0.00002 0.00006 2 -0.00008 -2.65513 0.00174 3 -0.00001 0.00896 -2.80466 ion 128 1 -2.65199 -0.00011 0.00006 2 -0.00003 -2.65489 0.00179 3 0.00011 0.00810 -2.80491 -------------------------------------------------------------------------------------------------------- LOOP+: cpu time 19090.0504: real time 19130.1404 4ORBIT: cpu time 0.0000: 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): 19148.305 User time (sec): 18886.228 System time (sec): 262.078 Elapsed time (sec): 19188.424 Maximum memory used (kb): 11743604. Average memory used (kb): N/A Minor page faults: 24536548 Major page faults: 0 Voluntary context switches: 371260