vasp.6.4.2 20Jul23 (build Jun 11 2024 05:00:41) complex executed on LinuxNV date 2024.11.23 13:45:46 running 1 mpi-ranks, with 1 threads/rank, on 1 nodes distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups OpenACC runtime initialized ... 1 GPUs detected -------------------------------------------------------------------------------------------------------- INCAR: LWAVE = F LCHARG = F LELF = F LEPSILON = T LCALCEPS = F PREC = Accurate EDIFF = 1E-9 ISIF = 3 IBRION = -1 ISMEAR = 0 VOSKOWN = 1 ISYM = 0 LREAL = F POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 VRHFIN =Si: s2p2 LEXCH = PE EATOM = 103.0669 eV, 7.5752 Ry TITEL = PAW_PBE Si 05Jan2001 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 28.085; ZVAL = 4.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A) ENMAX = 245.345; ENMIN = 184.009 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 322.069 DEXC = 0.000 RMAX = 1.950 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.993 radius for radial grids RDEPT = 1.837 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -1785.8828 2.0000 2 0 0.50 -139.4969 2.0000 2 1 1.50 -95.5546 6.0000 3 0 0.50 -10.8127 2.0000 3 1 0.50 -4.0811 2.0000 3 2 1.50 -4.0817 0.0000 Description l E TYP RCUT TYP RCUT 0 -10.8127223 23 1.900 0 -7.6451159 23 1.900 1 -4.0811372 23 1.900 1 2.4879257 23 1.900 2 -4.0817478 7 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE C 08Apr2002 VRHFIN =C: s2p2 LEXCH = PE EATOM = 147.1560 eV, 10.8157 Ry TITEL = PAW_PBE C 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 12.011; ZVAL = 4.000 mass and valenz RCORE = 1.500 outmost cutoff radius RWIGS = 1.630; RWIGS = 0.863 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 644.873 DEXC = 0.000 RMAX = 1.529 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.501 radius for radial grids RDEPT = 1.300 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -273.3789 2.0000 2 0 0.50 -13.7508 2.0000 2 1 0.50 -5.2854 2.0000 3 2 1.50 -5.4423 0.0000 Description l E TYP RCUT TYP RCUT 0 -13.7508458 23 1.200 0 -8.2022199 23 1.200 1 -5.2854383 23 1.500 1 34.0145650 23 1.500 2 -5.4423304 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE C 08Apr2002 : energy of atom 2 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) POSCAR: some random comment to make VASP happy positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 VTST: version 4.1, (05/19/21) CHAIN: initializing optimizer OPT: Using VASP Dynamics algorithm CHAIN: Read ICHAIN 0 POSCAR: some random comment to make VASP happy positions in direct lattice No initial velocities read in -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.126 0.083 0.250- 83 1.87 71 1.89 65 1.90 67 1.91 20 3.09 19 3.09 5 3.09 21 3.09 13 3.09 17 3.09 49 3.09 29 3.09 8 3.09 7 3.09 4 3.10 3 3.10 2 0.126 0.417 0.750- 92 1.87 72 1.89 66 1.90 76 1.91 27 3.09 28 3.09 6 3.09 14 3.09 22 3.09 30 3.09 18 3.09 50 3.09 7 3.09 8 3.09 11 3.10 12 3.10 3 0.999 0.000 1.000- 122 1.87 70 1.89 67 1.90 74 1.91 58 3.09 49 3.09 55 3.09 63 3.09 7 3.09 15 3.09 51 3.09 19 3.09 6 3.09 13 3.09 10 3.10 1 3.10 4 0.999 0.000 0.500- 113 1.87 77 1.89 68 1.90 65 1.91 49 3.09 58 3.09 56 3.09 8 3.09 64 3.09 16 3.09 52 3.09 20 3.09 13 3.09 6 3.09 1 3.10 10 3.10 5 0.001 0.333 0.250- 71 1.87 75 1.89 69 1.90 119 1.91 8 3.08 7 3.09 1 3.09 49 3.09 9 3.09 21 3.09 57 3.09 53 3.09 12 3.09 11 3.09 56 3.10 55 3.10 6 0.001 0.167 0.750- 72 1.87 68 1.89 70 1.90 120 1.91 7 3.08 8 3.09 2 3.09 10 3.09 22 3.09 50 3.09 58 3.09 54 3.09 3 3.09 4 3.09 55 3.10 56 3.10 7 0.124 0.250 1.000- 70 1.87 66 1.89 71 1.90 86 1.91 6 3.08 5 3.09 19 3.09 27 3.09 3 3.09 11 3.09 23 3.09 55 3.09 2 3.09 1 3.09 22 3.10 21 3.10 8 0.124 0.250 0.500- 69 1.87 65 1.89 72 1.90 85 1.91 5 3.08 6 3.09 20 3.09 4 3.09 28 3.09 12 3.09 24 3.09 56 3.09 1 3.09 2 3.09 21 3.10 22 3.10 9 0.126 0.583 0.250- 91 1.87 79 1.89 73 1.90 75 1.91 28 3.09 27 3.09 5 3.09 13 3.09 21 3.09 29 3.09 25 3.09 57 3.09 16 3.09 15 3.09 12 3.10 11 3.10 10 0.126 0.917 0.750- 84 1.87 80 1.89 74 1.90 68 1.91 19 3.09 20 3.09 6 3.09 14 3.09 22 3.09 30 3.09 26 3.09 58 3.09 15 3.09 16 3.09 3 3.10 4 3.10 11 0.999 0.500 1.000- 114 1.87 78 1.89 75 1.90 66 1.91 50 3.09 57 3.09 55 3.09 63 3.09 7 3.09 15 3.09 59 3.09 27 3.09 14 3.09 5 3.09 2 3.10 9 3.10 12 0.999 0.500 0.500- 121 1.87 69 1.89 76 1.90 73 1.91 57 3.09 50 3.09 56 3.09 64 3.09 8 3.09 16 3.09 60 3.09 28 3.09 5 3.09 14 3.09 9 3.10 2 3.10 13 0.001 0.833 0.250- 79 1.87 67 1.89 77 1.90 127 1.91 16 3.08 15 3.09 9 3.09 29 3.09 57 3.09 1 3.09 49 3.09 61 3.09 4 3.09 3 3.09 64 3.10 63 3.10 14 0.001 0.667 0.750- 80 1.87 76 1.89 78 1.90 128 1.91 15 3.08 16 3.09 2 3.09 10 3.09 30 3.09 50 3.09 58 3.09 62 3.09 11 3.09 12 3.09 63 3.10 64 3.10 15 0.124 0.750 1.000- 78 1.87 74 1.89 79 1.90 94 1.91 14 3.08 13 3.09 19 3.09 27 3.09 3 3.09 11 3.09 31 3.09 63 3.09 10 3.09 9 3.09 30 3.10 29 3.10 16 0.124 0.750 0.500- 77 1.87 73 1.89 80 1.90 93 1.91 13 3.08 14 3.09 28 3.09 12 3.09 20 3.09 4 3.09 32 3.09 64 3.09 9 3.09 10 3.09 29 3.10 30 3.10 17 0.376 0.083 0.250- 99 1.87 87 1.89 81 1.90 83 1.91 36 3.09 35 3.09 21 3.09 37 3.09 33 3.09 1 3.09 29 3.09 45 3.09 24 3.09 23 3.09 20 3.10 19 3.10 18 0.376 0.417 0.750- 108 1.87 88 1.89 82 1.90 92 1.91 43 3.09 44 3.09 38 3.09 22 3.09 30 3.09 46 3.09 2 3.09 34 3.09 23 3.09 24 3.09 27 3.10 28 3.10 19 0.249 0.000 1.000- 74 1.87 86 1.89 83 1.90 90 1.91 10 3.09 1 3.09 7 3.09 15 3.09 23 3.09 31 3.09 35 3.09 3 3.09 22 3.09 29 3.09 26 3.10 17 3.10 20 0.249 0.000 0.500- 65 1.87 93 1.89 84 1.90 81 1.91 1 3.09 10 3.09 8 3.09 24 3.09 16 3.09 32 3.09 36 3.09 4 3.09 29 3.09 22 3.09 17 3.10 26 3.10 21 0.251 0.333 0.250- 87 1.87 91 1.89 85 1.90 71 1.91 24 3.09 23 3.09 1 3.09 17 3.09 9 3.09 25 3.09 5 3.09 37 3.09 28 3.09 27 3.09 8 3.10 7 3.10 22 0.251 0.167 0.750- 88 1.87 84 1.89 86 1.90 72 1.91 23 3.09 24 3.09 18 3.09 2 3.09 10 3.09 26 3.09 6 3.09 38 3.09 19 3.09 20 3.09 7 3.10 8 3.10 23 0.374 0.250 1.000- 86 1.87 82 1.89 87 1.90 102 1.91 22 3.09 21 3.09 19 3.09 27 3.09 35 3.09 43 3.09 39 3.09 7 3.09 18 3.09 17 3.09 38 3.10 37 3.10 24 0.374 0.250 0.500- 85 1.87 81 1.89 88 1.90 101 1.91 21 3.09 22 3.09 20 3.09 36 3.09 28 3.09 44 3.09 40 3.09 8 3.09 17 3.09 18 3.09 37 3.10 38 3.10 25 0.376 0.583 0.250- 107 1.87 95 1.89 89 1.90 91 1.91 44 3.09 43 3.09 37 3.09 21 3.09 29 3.09 45 3.09 41 3.09 9 3.09 32 3.09 31 3.09 28 3.10 27 3.10 26 0.376 0.917 0.750- 100 1.87 96 1.89 90 1.90 84 1.91 35 3.09 36 3.09 22 3.09 30 3.09 38 3.09 46 3.09 42 3.09 10 3.09 31 3.09 32 3.09 19 3.10 20 3.10 27 0.249 0.500 1.000- 66 1.87 94 1.89 91 1.90 82 1.91 2 3.09 9 3.09 7 3.09 15 3.09 23 3.09 31 3.09 43 3.09 11 3.09 30 3.09 21 3.09 18 3.10 25 3.10 28 0.249 0.500 0.500- 73 1.87 85 1.89 92 1.90 89 1.91 9 3.09 2 3.09 8 3.09 16 3.09 24 3.09 32 3.09 44 3.09 12 3.09 21 3.09 30 3.09 25 3.10 18 3.10 29 0.251 0.833 0.250- 95 1.87 83 1.89 93 1.90 79 1.91 32 3.09 31 3.09 9 3.09 25 3.09 13 3.09 45 3.09 1 3.09 17 3.09 20 3.09 19 3.09 16 3.10 15 3.10 30 0.251 0.667 0.750- 96 1.87 92 1.89 94 1.90 80 1.91 31 3.09 32 3.09 18 3.09 26 3.09 2 3.09 10 3.09 14 3.09 46 3.09 27 3.09 28 3.09 15 3.10 16 3.10 31 0.374 0.750 1.000- 94 1.87 90 1.89 95 1.90 110 1.91 30 3.09 29 3.09 19 3.09 27 3.09 35 3.09 43 3.09 15 3.09 47 3.09 26 3.09 25 3.09 46 3.10 45 3.10 32 0.374 0.750 0.500- 93 1.87 89 1.89 96 1.90 109 1.91 29 3.09 30 3.09 28 3.09 44 3.09 36 3.09 20 3.09 16 3.09 48 3.09 25 3.09 26 3.09 45 3.10 46 3.10 33 0.626 0.083 0.250- 115 1.87 103 1.89 97 1.90 99 1.91 52 3.09 51 3.09 37 3.09 53 3.09 49 3.09 17 3.09 45 3.09 61 3.09 40 3.09 39 3.09 36 3.10 35 3.10 34 0.626 0.417 0.750- 124 1.87 104 1.89 98 1.90 108 1.91 59 3.09 60 3.09 54 3.09 38 3.09 46 3.09 62 3.09 18 3.09 50 3.09 39 3.09 40 3.09 43 3.10 44 3.10 35 0.499 0.000 1.000- 90 1.87 102 1.89 99 1.90 106 1.91 26 3.09 17 3.09 23 3.09 31 3.09 39 3.09 47 3.09 19 3.09 51 3.09 38 3.09 45 3.09 42 3.10 33 3.10 36 0.499 0.000 0.500- 81 1.87 109 1.89 100 1.90 97 1.91 17 3.09 26 3.09 24 3.09 40 3.09 32 3.09 48 3.09 20 3.09 52 3.09 45 3.09 38 3.09 33 3.10 42 3.10 37 0.501 0.333 0.250- 103 1.87 107 1.89 101 1.90 87 1.91 40 3.09 39 3.09 17 3.09 33 3.09 25 3.09 41 3.09 21 3.09 53 3.09 44 3.09 43 3.09 24 3.10 23 3.10 38 0.501 0.167 0.750- 104 1.87 100 1.89 102 1.90 88 1.91 39 3.09 40 3.09 34 3.09 18 3.09 26 3.09 42 3.09 22 3.09 54 3.09 35 3.09 36 3.09 23 3.10 24 3.10 39 0.624 0.250 1.000- 102 1.87 98 1.89 103 1.90 118 1.91 38 3.09 37 3.09 35 3.09 43 3.09 51 3.09 59 3.09 55 3.09 23 3.09 34 3.09 33 3.09 54 3.10 53 3.10 40 0.624 0.250 0.500- 101 1.87 97 1.89 104 1.90 117 1.91 37 3.09 38 3.09 36 3.09 52 3.09 44 3.09 60 3.09 56 3.09 24 3.09 33 3.09 34 3.09 53 3.10 54 3.10 41 0.626 0.583 0.250- 123 1.87 111 1.89 105 1.90 107 1.91 60 3.09 59 3.09 53 3.09 37 3.09 45 3.09 61 3.09 57 3.09 25 3.09 48 3.09 47 3.09 44 3.10 43 3.10 42 0.626 0.917 0.750- 116 1.87 112 1.89 106 1.90 100 1.91 51 3.09 52 3.09 38 3.09 46 3.09 54 3.09 62 3.09 58 3.09 26 3.09 47 3.09 48 3.09 35 3.10 36 3.10 43 0.499 0.500 1.000- 82 1.87 110 1.89 107 1.90 98 1.91 18 3.09 25 3.09 23 3.09 31 3.09 39 3.09 47 3.09 27 3.09 59 3.09 46 3.09 37 3.09 34 3.10 41 3.10 44 0.499 0.500 0.500- 89 1.87 101 1.89 108 1.90 105 1.91 25 3.09 18 3.09 24 3.09 32 3.09 40 3.09 48 3.09 28 3.09 60 3.09 37 3.09 46 3.09 41 3.10 34 3.10 45 0.501 0.833 0.250- 111 1.87 99 1.89 109 1.90 95 1.91 48 3.09 47 3.09 25 3.09 41 3.09 29 3.09 61 3.09 17 3.09 33 3.09 36 3.09 35 3.09 32 3.10 31 3.10 46 0.501 0.667 0.750- 112 1.87 108 1.89 110 1.90 96 1.91 47 3.09 48 3.09 34 3.09 42 3.09 18 3.09 26 3.09 30 3.09 62 3.09 43 3.09 44 3.09 31 3.10 32 3.10 47 0.624 0.750 1.000- 110 1.87 106 1.89 111 1.90 126 1.91 46 3.09 45 3.09 35 3.09 43 3.09 51 3.09 59 3.09 31 3.09 63 3.09 42 3.09 41 3.09 62 3.10 61 3.10 48 0.624 0.750 0.500- 109 1.87 105 1.89 112 1.90 125 1.91 45 3.09 46 3.09 44 3.09 60 3.09 52 3.09 36 3.09 32 3.09 64 3.09 41 3.09 42 3.09 61 3.10 62 3.10 49 0.876 0.083 0.250- 67 1.87 119 1.89 113 1.90 115 1.91 4 3.09 3 3.09 53 3.09 5 3.09 33 3.09 1 3.09 61 3.09 13 3.09 56 3.09 55 3.09 52 3.10 51 3.10 50 0.876 0.417 0.750- 76 1.87 120 1.89 114 1.90 124 1.91 11 3.09 12 3.09 54 3.09 62 3.09 6 3.09 14 3.09 2 3.09 34 3.09 55 3.09 56 3.09 59 3.10 60 3.10 51 0.749 0.000 1.000- 106 1.87 118 1.89 115 1.90 122 1.91 42 3.09 33 3.09 39 3.09 47 3.09 55 3.09 63 3.09 3 3.09 35 3.09 54 3.09 61 3.09 58 3.10 49 3.10 52 0.749 0.000 0.500- 97 1.87 125 1.89 116 1.90 113 1.91 33 3.09 42 3.09 40 3.09 56 3.09 48 3.09 64 3.09 4 3.09 36 3.09 61 3.09 54 3.09 49 3.10 58 3.10 53 0.751 0.333 0.250- 119 1.87 123 1.89 117 1.90 103 1.91 56 3.09 55 3.09 33 3.09 49 3.09 41 3.09 57 3.09 37 3.09 5 3.09 60 3.09 59 3.09 40 3.10 39 3.10 54 0.751 0.167 0.750- 120 1.87 116 1.89 118 1.90 104 1.91 55 3.09 56 3.09 50 3.09 34 3.09 42 3.09 58 3.09 38 3.09 6 3.09 51 3.09 52 3.09 39 3.10 40 3.10 55 0.874 0.250 1.000- 118 1.87 114 1.89 119 1.90 70 1.91 54 3.09 53 3.09 3 3.09 11 3.09 51 3.09 59 3.09 7 3.09 39 3.09 50 3.09 49 3.09 6 3.10 5 3.10 56 0.874 0.250 0.500- 117 1.87 113 1.89 120 1.90 69 1.91 53 3.09 54 3.09 4 3.09 52 3.09 12 3.09 60 3.09 8 3.09 40 3.09 49 3.09 50 3.09 5 3.10 6 3.10 57 0.876 0.583 0.250- 75 1.87 127 1.89 121 1.90 123 1.91 12 3.09 11 3.09 53 3.09 61 3.09 5 3.09 13 3.09 9 3.09 41 3.09 64 3.09 63 3.09 60 3.10 59 3.10 58 0.876 0.917 0.750- 68 1.87 128 1.89 122 1.90 116 1.91 3 3.09 4 3.09 54 3.09 62 3.09 6 3.09 14 3.09 10 3.09 42 3.09 63 3.09 64 3.09 51 3.10 52 3.10 59 0.749 0.500 1.000- 98 1.87 126 1.89 123 1.90 114 1.91 34 3.09 41 3.09 39 3.09 47 3.09 55 3.09 63 3.09 11 3.09 43 3.09 62 3.09 53 3.09 50 3.10 57 3.10 60 0.749 0.500 0.500- 105 1.87 117 1.89 124 1.90 121 1.91 41 3.09 34 3.09 40 3.09 48 3.09 56 3.09 64 3.09 12 3.09 44 3.09 53 3.09 62 3.09 57 3.10 50 3.10 61 0.751 0.833 0.250- 127 1.87 115 1.89 125 1.90 111 1.91 64 3.09 63 3.09 41 3.09 57 3.09 45 3.09 49 3.09 33 3.09 13 3.09 52 3.09 51 3.09 48 3.10 47 3.10 62 0.751 0.667 0.750- 128 1.87 124 1.89 126 1.90 112 1.91 63 3.09 64 3.09 50 3.09 58 3.09 34 3.09 42 3.09 46 3.09 14 3.09 59 3.09 60 3.09 47 3.10 48 3.10 63 0.874 0.750 1.000- 126 1.87 122 1.89 127 1.90 78 1.91 62 3.09 61 3.09 3 3.09 11 3.09 51 3.09 59 3.09 15 3.09 47 3.09 58 3.09 57 3.09 14 3.10 13 3.10 64 0.874 0.750 0.500- 125 1.87 121 1.89 128 1.90 77 1.91 61 3.09 62 3.09 12 3.09 60 3.09 4 3.09 52 3.09 16 3.09 48 3.09 57 3.09 58 3.09 13 3.10 14 3.10 65 0.127 0.083 0.438- 20 1.87 8 1.89 1 1.90 4 1.91 66 0.127 0.417 0.938- 27 1.87 7 1.89 2 1.90 11 1.91 67 0.998 0.000 0.187- 49 1.87 13 1.89 3 1.90 1 1.91 68 0.998 0.000 0.687- 58 1.87 6 1.89 4 1.90 10 1.91 69 0.002 0.333 0.438- 8 1.87 12 1.89 5 1.90 56 1.91 70 0.002 0.167 0.938- 7 1.87 3 1.89 6 1.90 55 1.91 71 0.123 0.250 0.187- 5 1.87 1 1.89 7 1.90 21 1.91 72 0.123 0.250 0.687- 6 1.87 2 1.89 8 1.90 22 1.91 73 0.127 0.583 0.438- 28 1.87 16 1.89 9 1.90 12 1.91 74 0.127 0.917 0.938- 19 1.87 15 1.89 10 1.90 3 1.91 75 0.998 0.500 0.187- 57 1.87 5 1.89 11 1.90 9 1.91 76 0.998 0.500 0.687- 50 1.87 14 1.89 12 1.90 2 1.91 77 0.002 0.833 0.438- 16 1.87 4 1.89 13 1.90 64 1.91 78 0.002 0.667 0.938- 15 1.87 11 1.89 14 1.90 63 1.91 79 0.123 0.750 0.187- 13 1.87 9 1.89 15 1.90 29 1.91 80 0.123 0.750 0.687- 14 1.87 10 1.89 16 1.90 30 1.91 81 0.377 0.083 0.438- 36 1.87 24 1.89 17 1.90 20 1.91 82 0.377 0.417 0.938- 43 1.87 23 1.89 18 1.90 27 1.91 83 0.248 0.000 0.187- 1 1.87 29 1.89 19 1.90 17 1.91 84 0.248 0.000 0.687- 10 1.87 22 1.89 20 1.90 26 1.91 85 0.252 0.333 0.438- 24 1.87 28 1.89 21 1.90 8 1.91 86 0.252 0.167 0.938- 23 1.87 19 1.89 22 1.90 7 1.91 87 0.373 0.250 0.187- 21 1.87 17 1.89 23 1.90 37 1.91 88 0.373 0.250 0.687- 22 1.87 18 1.89 24 1.90 38 1.91 89 0.377 0.583 0.438- 44 1.87 32 1.89 25 1.90 28 1.91 90 0.377 0.917 0.938- 35 1.87 31 1.89 26 1.90 19 1.91 91 0.248 0.500 0.187- 9 1.87 21 1.89 27 1.90 25 1.91 92 0.248 0.500 0.687- 2 1.87 30 1.89 28 1.90 18 1.91 93 0.252 0.833 0.438- 32 1.87 20 1.89 29 1.90 16 1.91 94 0.252 0.667 0.938- 31 1.87 27 1.89 30 1.90 15 1.91 95 0.373 0.750 0.187- 29 1.87 25 1.89 31 1.90 45 1.91 96 0.373 0.750 0.687- 30 1.87 26 1.89 32 1.90 46 1.91 97 0.627 0.083 0.438- 52 1.87 40 1.89 33 1.90 36 1.91 98 0.627 0.417 0.938- 59 1.87 39 1.89 34 1.90 43 1.91 99 0.498 0.000 0.187- 17 1.87 45 1.89 35 1.90 33 1.91 100 0.498 0.000 0.687- 26 1.87 38 1.89 36 1.90 42 1.91 101 0.502 0.333 0.438- 40 1.87 44 1.89 37 1.90 24 1.91 102 0.502 0.167 0.938- 39 1.87 35 1.89 38 1.90 23 1.91 103 0.623 0.250 0.187- 37 1.87 33 1.89 39 1.90 53 1.91 104 0.623 0.250 0.687- 38 1.87 34 1.89 40 1.90 54 1.91 105 0.627 0.583 0.438- 60 1.87 48 1.89 41 1.90 44 1.91 106 0.627 0.917 0.938- 51 1.87 47 1.89 42 1.90 35 1.91 107 0.498 0.500 0.187- 25 1.87 37 1.89 43 1.90 41 1.91 108 0.498 0.500 0.687- 18 1.87 46 1.89 44 1.90 34 1.91 109 0.502 0.833 0.438- 48 1.87 36 1.89 45 1.90 32 1.91 110 0.502 0.667 0.938- 47 1.87 43 1.89 46 1.90 31 1.91 111 0.623 0.750 0.187- 45 1.87 41 1.89 47 1.90 61 1.91 112 0.623 0.750 0.687- 46 1.87 42 1.89 48 1.90 62 1.91 113 0.877 0.083 0.438- 4 1.87 56 1.89 49 1.90 52 1.91 114 0.877 0.417 0.938- 11 1.87 55 1.89 50 1.90 59 1.91 115 0.748 0.000 0.187- 33 1.87 61 1.89 51 1.90 49 1.91 116 0.748 0.000 0.687- 42 1.87 54 1.89 52 1.90 58 1.91 117 0.752 0.333 0.438- 56 1.87 60 1.89 53 1.90 40 1.91 118 0.752 0.167 0.938- 55 1.87 51 1.89 54 1.90 39 1.91 119 0.873 0.250 0.187- 53 1.87 49 1.89 55 1.90 5 1.91 120 0.873 0.250 0.687- 54 1.87 50 1.89 56 1.90 6 1.91 121 0.877 0.583 0.438- 12 1.87 64 1.89 57 1.90 60 1.91 122 0.877 0.917 0.938- 3 1.87 63 1.89 58 1.90 51 1.91 123 0.748 0.500 0.187- 41 1.87 53 1.89 59 1.90 57 1.91 124 0.748 0.500 0.687- 34 1.87 62 1.89 60 1.90 50 1.91 125 0.752 0.833 0.438- 64 1.87 52 1.89 61 1.90 48 1.91 126 0.752 0.667 0.938- 63 1.87 59 1.89 62 1.90 47 1.91 127 0.873 0.750 0.187- 61 1.87 57 1.89 63 1.90 13 1.91 128 0.873 0.750 0.687- 62 1.87 58 1.89 64 1.90 14 1.91 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) 0.125600000 0.083333500 0.249905000 0.125600000 0.416667000 0.749905000 0.999373877 0.000000000 0.999848000 0.999373877 0.000000130 0.499848000 0.000600286 0.333333000 0.249905000 0.000600286 0.166667000 0.749905000 0.124374000 0.250000000 0.999848000 0.124374000 0.250000000 0.499848000 0.125600000 0.583333000 0.249905000 0.125600000 0.916667000 0.749905000 0.999373877 0.500000000 0.999848000 0.999373877 0.500000000 0.499848000 0.000600286 0.833333000 0.249905000 0.000600286 0.666667000 0.749905000 0.124374000 0.750000000 0.999848000 0.124374000 0.750000000 0.499848000 0.375600000 0.083333500 0.249905000 0.375600000 0.416667000 0.749905000 0.249374000 0.000000000 0.999848000 0.249374000 0.000000130 0.499848000 0.250600000 0.333333000 0.249905000 0.250600000 0.166667000 0.749905000 0.374374000 0.250000000 0.999848000 0.374374000 0.250000000 0.499848000 0.375600000 0.583333000 0.249905000 0.375600000 0.916667000 0.749905000 0.249374000 0.500000000 0.999848000 0.249374000 0.500000000 0.499848000 0.250600000 0.833333000 0.249905000 0.250600000 0.666667000 0.749905000 0.374374000 0.750000000 0.999848000 0.374374000 0.750000000 0.499848000 0.625600000 0.083333500 0.249905000 0.625600000 0.416667000 0.749905000 0.499374000 0.000000000 0.999848000 0.499374000 0.000000130 0.499848000 0.500600000 0.333333000 0.249905000 0.500600000 0.166667000 0.749905000 0.624374000 0.250000000 0.999848000 0.624374000 0.250000000 0.499848000 0.625600000 0.583333000 0.249905000 0.625600000 0.916667000 0.749905000 0.499374000 0.500000000 0.999848000 0.499374000 0.500000000 0.499848000 0.500600000 0.833333000 0.249905000 0.500600000 0.666667000 0.749905000 0.624374000 0.750000000 0.999848000 0.624374000 0.750000000 0.499848000 0.875600000 0.083333500 0.249905000 0.875600000 0.416667000 0.749905000 0.749374000 0.000000000 0.999848000 0.749374000 0.000000130 0.499848000 0.750600000 0.333333000 0.249905000 0.750600000 0.166667000 0.749905000 0.874374000 0.250000000 0.999848000 0.874374000 0.250000000 0.499848000 0.875600000 0.583333000 0.249905000 0.875600000 0.916667000 0.749905000 0.749374000 0.500000000 0.999848000 0.749374000 0.500000000 0.499848000 0.750600000 0.833333000 0.249905000 0.750600000 0.666667000 0.749905000 0.874374000 0.750000000 0.999848000 0.874374000 0.750000000 0.499848000 0.126619000 0.083333500 0.437941000 0.126619000 0.416667000 0.937941000 0.998441080 0.000000000 0.187296000 0.998441080 0.000000006 0.687296000 0.001619150 0.333333000 0.437941000 0.001619150 0.166667000 0.937941000 0.123441000 0.250000000 0.187296000 0.123441000 0.250000000 0.687296000 0.126619000 0.583333000 0.437941000 0.126619000 0.916667000 0.937941000 0.998441080 0.500000000 0.187296000 0.998441080 0.500000000 0.687296000 0.001619150 0.833333000 0.437941000 0.001619150 0.666667000 0.937941000 0.123441000 0.750000000 0.187296000 0.123441000 0.750000000 0.687296000 0.376619000 0.083333500 0.437941000 0.376619000 0.416667000 0.937941000 0.248441000 0.000000000 0.187296000 0.248441000 0.000000006 0.687296000 0.251619000 0.333333000 0.437941000 0.251619000 0.166667000 0.937941000 0.373441000 0.250000000 0.187296000 0.373441000 0.250000000 0.687296000 0.376619000 0.583333000 0.437941000 0.376619000 0.916667000 0.937941000 0.248441000 0.500000000 0.187296000 0.248441000 0.500000000 0.687296000 0.251619000 0.833333000 0.437941000 0.251619000 0.666667000 0.937941000 0.373441000 0.750000000 0.187296000 0.373441000 0.750000000 0.687296000 0.626619000 0.083333500 0.437941000 0.626619000 0.416667000 0.937941000 0.498441000 0.000000000 0.187296000 0.498441000 0.000000006 0.687296000 0.501619000 0.333333000 0.437941000 0.501619000 0.166667000 0.937941000 0.623441000 0.250000000 0.187296000 0.623441000 0.250000000 0.687296000 0.626619000 0.583333000 0.437941000 0.626619000 0.916667000 0.937941000 0.498441000 0.500000000 0.187296000 0.498441000 0.500000000 0.687296000 0.501619000 0.833333000 0.437941000 0.501619000 0.666667000 0.937941000 0.623441000 0.750000000 0.187296000 0.623441000 0.750000000 0.687296000 0.876619000 0.083333500 0.437941000 0.876619000 0.416667000 0.937941000 0.748441000 0.000000000 0.187296000 0.748441000 0.000000006 0.687296000 0.751619000 0.333333000 0.437941000 0.751619000 0.166667000 0.937941000 0.873441000 0.250000000 0.187296000 0.873441000 0.250000000 0.687296000 0.876619000 0.583333000 0.437941000 0.876619000 0.916667000 0.937941000 0.748441000 0.500000000 0.187296000 0.748441000 0.500000000 0.687296000 0.751619000 0.833333000 0.437941000 0.751619000 0.666667000 0.937941000 0.873441000 0.750000000 0.187296000 0.873441000 0.750000000 0.687296000 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 ---------------------------------------------------------------------------------------- KPOINTS: some comment make VASP happy Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 3 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.026985746 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.031160511 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.032971308 0.000000000 0.000000000 0.333333333 Length of vectors 0.026985746 0.031160511 0.032971308 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 14 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 0.000000 0.000000 0.333333 2.000000 0.333333 0.000000 0.333333 2.000000 -0.333333 0.000000 0.333333 2.000000 0.000000 0.333333 0.333333 2.000000 0.000000 -0.333333 0.333333 2.000000 0.333333 0.333333 0.333333 2.000000 -0.333333 -0.333333 0.333333 2.000000 -0.333333 0.333333 -0.333333 2.000000 0.333333 -0.333333 -0.333333 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.026986 0.000000 0.000000 2.000000 0.000000 0.031161 0.000000 2.000000 0.026986 0.031161 0.000000 2.000000 -0.026986 0.031161 0.000000 2.000000 0.000000 0.000000 0.032971 2.000000 0.026986 0.000000 0.032971 2.000000 -0.026986 0.000000 0.032971 2.000000 0.000000 0.031161 0.032971 2.000000 0.000000 -0.031161 0.032971 2.000000 0.026986 0.031161 0.032971 2.000000 -0.026986 -0.031161 0.032971 2.000000 -0.026986 0.031161 -0.032971 2.000000 0.026986 -0.031161 -0.032971 2.000000 Subroutine IBZKPT_HF returns following result: ============================================== Found 27 k-points in 1st BZ the following 27 k-points will be used (e.g. in the exchange kernel) Following reciprocal coordinates: # in IRBZ 0.000000 0.000000 0.000000 0.03703704 1 t-inv F 0.333333 0.000000 0.000000 0.03703704 2 t-inv F 0.000000 0.333333 0.000000 0.03703704 3 t-inv F 0.333333 0.333333 0.000000 0.03703704 4 t-inv F -0.333333 0.333333 0.000000 0.03703704 5 t-inv F 0.000000 0.000000 0.333333 0.03703704 6 t-inv F 0.333333 0.000000 0.333333 0.03703704 7 t-inv F -0.333333 0.000000 0.333333 0.03703704 8 t-inv F 0.000000 0.333333 0.333333 0.03703704 9 t-inv F 0.000000 -0.333333 0.333333 0.03703704 10 t-inv F 0.333333 0.333333 0.333333 0.03703704 11 t-inv F -0.333333 -0.333333 0.333333 0.03703704 12 t-inv F -0.333333 0.333333 -0.333333 0.03703704 13 t-inv F 0.333333 -0.333333 -0.333333 0.03703704 14 t-inv F -0.333333 -0.000000 -0.000000 0.03703704 2 t-inv T -0.000000 -0.333333 -0.000000 0.03703704 3 t-inv T -0.333333 -0.333333 -0.000000 0.03703704 4 t-inv T 0.333333 -0.333333 -0.000000 0.03703704 5 t-inv T -0.000000 -0.000000 -0.333333 0.03703704 6 t-inv T -0.333333 -0.000000 -0.333333 0.03703704 7 t-inv T 0.333333 -0.000000 -0.333333 0.03703704 8 t-inv T -0.000000 -0.333333 -0.333333 0.03703704 9 t-inv T -0.000000 0.333333 -0.333333 0.03703704 10 t-inv T -0.333333 -0.333333 -0.333333 0.03703704 11 t-inv T 0.333333 0.333333 -0.333333 0.03703704 12 t-inv T 0.333333 -0.333333 0.333333 0.03703704 13 t-inv T -0.333333 0.333333 0.333333 0.03703704 14 t-inv T -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 14 k-points in BZ NKDIM = 14 number of bands NBANDS= 321 number of dos NEDOS = 301 number of ions NIONS = 128 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 411600 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 10500 dimension x,y,z NGX = 84 NGY = 70 NGZ = 70 dimension x,y,z NGXF= 168 NGYF= 140 NGZF= 140 support grid NGXF= 168 NGYF= 140 NGZF= 140 ions per type = 64 64 NGX,Y,Z is equivalent to a cutoff of 11.31, 10.88, 11.51 a.u. NGXF,Y,Z is equivalent to a cutoff of 22.61, 21.76, 23.02 a.u. SYSTEM = unknown system POSCAR = some random comment to make VASP happy Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 1 job : 0-new 1-cont 2-samecut ICHARG = 0 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 20.14 17.44 16.49*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps EDIFF = 0.1E-08 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 Ionic relaxation EDIFFG = 0.1E-07 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 3 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.349E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 28.09 12.01 Ionic Valenz ZVAL = 4.00 4.00 Atomic Wigner-Seitz radii RWIGS = -1.00 -1.00 virtual crystal weights VCA = 1.00 1.00 NELECT = 512.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 0; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.78E-12 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 10.44 70.43 Fermi-wavevector in a.u.,A,eV,Ry = 1.189171 2.247208 19.240389 1.414129 Thomas-Fermi vector in A = 2.325285 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= T determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 65 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1335.86 direct lattice vectors reciprocal lattice vectors 12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000 0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000 0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925 length of vectors 12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925 old parameters found on file WAVECAR: energy-cutoff : 400.00 volume of cell : 1325.19 direct lattice vectors reciprocal lattice vectors 12.319600105 0.000000000 0.000000000 0.081171466 0.000000000 0.000000000 0.000000000 10.669086456 0.000000000 0.000000000 0.093728737 0.000000000 0.000000000 0.000000000 10.082200050 0.000000000 0.000000000 0.099184701 length of vectors k-points in units of 2pi/SCALE and weight: some comment make VASP happy 0.00000000 0.00000000 0.00000000 0.037 0.02698575 0.00000000 0.00000000 0.074 0.00000000 0.03116051 0.00000000 0.074 0.02698575 0.03116051 0.00000000 0.074 -0.02698575 0.03116051 0.00000000 0.074 0.00000000 0.00000000 0.03297131 0.074 0.02698575 0.00000000 0.03297131 0.074 -0.02698575 0.00000000 0.03297131 0.074 0.00000000 0.03116051 0.03297131 0.074 0.00000000 -0.03116051 0.03297131 0.074 0.02698575 0.03116051 0.03297131 0.074 -0.02698575 -0.03116051 0.03297131 0.074 -0.02698575 0.03116051 -0.03297131 0.074 0.02698575 -0.03116051 -0.03297131 0.074 k-points in reciprocal lattice and weights: some comment make VASP happy 0.00000000 0.00000000 0.00000000 0.037 0.33333333 0.00000000 0.00000000 0.074 0.00000000 0.33333333 0.00000000 0.074 0.33333333 0.33333333 0.00000000 0.074 -0.33333333 0.33333333 0.00000000 0.074 0.00000000 0.00000000 0.33333333 0.074 0.33333333 0.00000000 0.33333333 0.074 -0.33333333 0.00000000 0.33333333 0.074 0.00000000 0.33333333 0.33333333 0.074 0.00000000 -0.33333333 0.33333333 0.074 0.33333333 0.33333333 0.33333333 0.074 -0.33333333 -0.33333333 0.33333333 0.074 -0.33333333 0.33333333 -0.33333333 0.074 0.33333333 -0.33333333 -0.33333333 0.074 position of ions in fractional coordinates (direct lattice) 0.12560000 0.08333350 0.24990500 0.12560000 0.41666700 0.74990500 0.99937388 0.00000000 0.99984800 0.99937388 0.00000013 0.49984800 0.00060029 0.33333300 0.24990500 0.00060029 0.16666700 0.74990500 0.12437400 0.25000000 0.99984800 0.12437400 0.25000000 0.49984800 0.12560000 0.58333300 0.24990500 0.12560000 0.91666700 0.74990500 0.99937388 0.50000000 0.99984800 0.99937388 0.50000000 0.49984800 0.00060029 0.83333300 0.24990500 0.00060029 0.66666700 0.74990500 0.12437400 0.75000000 0.99984800 0.12437400 0.75000000 0.49984800 0.37560000 0.08333350 0.24990500 0.37560000 0.41666700 0.74990500 0.24937400 0.00000000 0.99984800 0.24937400 0.00000013 0.49984800 0.25060000 0.33333300 0.24990500 0.25060000 0.16666700 0.74990500 0.37437400 0.25000000 0.99984800 0.37437400 0.25000000 0.49984800 0.37560000 0.58333300 0.24990500 0.37560000 0.91666700 0.74990500 0.24937400 0.50000000 0.99984800 0.24937400 0.50000000 0.49984800 0.25060000 0.83333300 0.24990500 0.25060000 0.66666700 0.74990500 0.37437400 0.75000000 0.99984800 0.37437400 0.75000000 0.49984800 0.62560000 0.08333350 0.24990500 0.62560000 0.41666700 0.74990500 0.49937400 0.00000000 0.99984800 0.49937400 0.00000013 0.49984800 0.50060000 0.33333300 0.24990500 0.50060000 0.16666700 0.74990500 0.62437400 0.25000000 0.99984800 0.62437400 0.25000000 0.49984800 0.62560000 0.58333300 0.24990500 0.62560000 0.91666700 0.74990500 0.49937400 0.50000000 0.99984800 0.49937400 0.50000000 0.49984800 0.50060000 0.83333300 0.24990500 0.50060000 0.66666700 0.74990500 0.62437400 0.75000000 0.99984800 0.62437400 0.75000000 0.49984800 0.87560000 0.08333350 0.24990500 0.87560000 0.41666700 0.74990500 0.74937400 0.00000000 0.99984800 0.74937400 0.00000013 0.49984800 0.75060000 0.33333300 0.24990500 0.75060000 0.16666700 0.74990500 0.87437400 0.25000000 0.99984800 0.87437400 0.25000000 0.49984800 0.87560000 0.58333300 0.24990500 0.87560000 0.91666700 0.74990500 0.74937400 0.50000000 0.99984800 0.74937400 0.50000000 0.49984800 0.75060000 0.83333300 0.24990500 0.75060000 0.66666700 0.74990500 0.87437400 0.75000000 0.99984800 0.87437400 0.75000000 0.49984800 0.12661900 0.08333350 0.43794100 0.12661900 0.41666700 0.93794100 0.99844108 0.00000000 0.18729600 0.99844108 0.00000001 0.68729600 0.00161915 0.33333300 0.43794100 0.00161915 0.16666700 0.93794100 0.12344100 0.25000000 0.18729600 0.12344100 0.25000000 0.68729600 0.12661900 0.58333300 0.43794100 0.12661900 0.91666700 0.93794100 0.99844108 0.50000000 0.18729600 0.99844108 0.50000000 0.68729600 0.00161915 0.83333300 0.43794100 0.00161915 0.66666700 0.93794100 0.12344100 0.75000000 0.18729600 0.12344100 0.75000000 0.68729600 0.37661900 0.08333350 0.43794100 0.37661900 0.41666700 0.93794100 0.24844100 0.00000000 0.18729600 0.24844100 0.00000001 0.68729600 0.25161900 0.33333300 0.43794100 0.25161900 0.16666700 0.93794100 0.37344100 0.25000000 0.18729600 0.37344100 0.25000000 0.68729600 0.37661900 0.58333300 0.43794100 0.37661900 0.91666700 0.93794100 0.24844100 0.50000000 0.18729600 0.24844100 0.50000000 0.68729600 0.25161900 0.83333300 0.43794100 0.25161900 0.66666700 0.93794100 0.37344100 0.75000000 0.18729600 0.37344100 0.75000000 0.68729600 0.62661900 0.08333350 0.43794100 0.62661900 0.41666700 0.93794100 0.49844100 0.00000000 0.18729600 0.49844100 0.00000001 0.68729600 0.50161900 0.33333300 0.43794100 0.50161900 0.16666700 0.93794100 0.62344100 0.25000000 0.18729600 0.62344100 0.25000000 0.68729600 0.62661900 0.58333300 0.43794100 0.62661900 0.91666700 0.93794100 0.49844100 0.50000000 0.18729600 0.49844100 0.50000000 0.68729600 0.50161900 0.83333300 0.43794100 0.50161900 0.66666700 0.93794100 0.62344100 0.75000000 0.18729600 0.62344100 0.75000000 0.68729600 0.87661900 0.08333350 0.43794100 0.87661900 0.41666700 0.93794100 0.74844100 0.00000000 0.18729600 0.74844100 0.00000001 0.68729600 0.75161900 0.33333300 0.43794100 0.75161900 0.16666700 0.93794100 0.87344100 0.25000000 0.18729600 0.87344100 0.25000000 0.68729600 0.87661900 0.58333300 0.43794100 0.87661900 0.91666700 0.93794100 0.74844100 0.50000000 0.18729600 0.74844100 0.50000000 0.68729600 0.75161900 0.83333300 0.43794100 0.75161900 0.66666700 0.93794100 0.87344100 0.75000000 0.18729600 0.87344100 0.75000000 0.68729600 position of ions in cartesian coordinates (Angst): 1.55143632 0.89144345 2.52648957 1.55143632 4.45721190 7.58138957 12.34446600 0.00000000 10.10826331 12.34446600 0.00000139 5.05336331 0.00741485 3.56576310 2.52648957 0.00741485 1.78288690 7.58138957 1.53629252 2.67432500 10.10826331 1.53629252 2.67432500 5.05336331 1.55143632 6.24008810 2.52648957 1.55143632 9.80586190 7.58138957 12.34446600 5.34865000 10.10826331 12.34446600 5.34865000 5.05336331 0.00741485 8.91441310 2.52648957 0.00741485 7.13153690 7.58138957 1.53629252 8.02297500 10.10826331 1.53629252 8.02297500 5.05336331 4.63948632 0.89144345 2.52648957 4.63948632 4.45721190 7.58138957 3.08031752 0.00000000 10.10826331 3.08031752 0.00000139 5.05336331 3.09546132 3.56576310 2.52648957 3.09546132 1.78288690 7.58138957 4.62434252 2.67432500 10.10826331 4.62434252 2.67432500 5.05336331 4.63948632 6.24008810 2.52648957 4.63948632 9.80586190 7.58138957 3.08031752 5.34865000 10.10826331 3.08031752 5.34865000 5.05336331 3.09546132 8.91441310 2.52648957 3.09546132 7.13153690 7.58138957 4.62434252 8.02297500 10.10826331 4.62434252 8.02297500 5.05336331 7.72753632 0.89144345 2.52648957 7.72753632 4.45721190 7.58138957 6.16836752 0.00000000 10.10826331 6.16836752 0.00000139 5.05336331 6.18351132 3.56576310 2.52648957 6.18351132 1.78288690 7.58138957 7.71239252 2.67432500 10.10826331 7.71239252 2.67432500 5.05336331 7.72753632 6.24008810 2.52648957 7.72753632 9.80586190 7.58138957 6.16836752 5.34865000 10.10826331 6.16836752 5.34865000 5.05336331 6.18351132 8.91441310 2.52648957 6.18351132 7.13153690 7.58138957 7.71239252 8.02297500 10.10826331 7.71239252 8.02297500 5.05336331 10.81558632 0.89144345 2.52648957 10.81558632 4.45721190 7.58138957 9.25641752 0.00000000 10.10826331 9.25641752 0.00000139 5.05336331 9.27156132 3.56576310 2.52648957 9.27156132 1.78288690 7.58138957 10.80044252 2.67432500 10.10826331 10.80044252 2.67432500 5.05336331 10.81558632 6.24008810 2.52648957 10.81558632 9.80586190 7.58138957 9.25641752 5.34865000 10.10826331 9.25641752 5.34865000 5.05336331 9.27156132 8.91441310 2.52648957 9.27156132 7.13153690 7.58138957 10.80044252 8.02297500 10.10826331 10.80044252 8.02297500 5.05336331 1.56402321 0.89144345 4.42749592 1.56402321 4.45721190 9.48239592 12.33294391 0.00000000 1.89352510 12.33294391 0.00000007 6.94842510 0.02000006 3.56576310 4.42749592 0.02000006 1.78288690 9.48239592 1.52476792 2.67432500 1.89352510 1.52476792 2.67432500 6.94842510 1.56402321 6.24008810 4.42749592 1.56402321 9.80586190 9.48239592 12.33294391 5.34865000 1.89352510 12.33294391 5.34865000 6.94842510 0.02000006 8.91441310 4.42749592 0.02000006 7.13153690 9.48239592 1.52476792 8.02297500 1.89352510 1.52476792 8.02297500 6.94842510 4.65207321 0.89144345 4.42749592 4.65207321 4.45721190 9.48239592 3.06879292 0.00000000 1.89352510 3.06879292 0.00000007 6.94842510 3.10804821 3.56576310 4.42749592 3.10804821 1.78288690 9.48239592 4.61281792 2.67432500 1.89352510 4.61281792 2.67432500 6.94842510 4.65207321 6.24008810 4.42749592 4.65207321 9.80586190 9.48239592 3.06879292 5.34865000 1.89352510 3.06879292 5.34865000 6.94842510 3.10804821 8.91441310 4.42749592 3.10804821 7.13153690 9.48239592 4.61281792 8.02297500 1.89352510 4.61281792 8.02297500 6.94842510 7.74012321 0.89144345 4.42749592 7.74012321 4.45721190 9.48239592 6.15684292 0.00000000 1.89352510 6.15684292 0.00000007 6.94842510 6.19609821 3.56576310 4.42749592 6.19609821 1.78288690 9.48239592 7.70086792 2.67432500 1.89352510 7.70086792 2.67432500 6.94842510 7.74012321 6.24008810 4.42749592 7.74012321 9.80586190 9.48239592 6.15684292 5.34865000 1.89352510 6.15684292 5.34865000 6.94842510 6.19609821 8.91441310 4.42749592 6.19609821 7.13153690 9.48239592 7.70086792 8.02297500 1.89352510 7.70086792 8.02297500 6.94842510 10.82817321 0.89144345 4.42749592 10.82817321 4.45721190 9.48239592 9.24489292 0.00000000 1.89352510 9.24489292 0.00000007 6.94842510 9.28414821 3.56576310 4.42749592 9.28414821 1.78288690 9.48239592 10.78891792 2.67432500 1.89352510 10.78891792 2.67432500 6.94842510 10.82817321 6.24008810 4.42749592 10.82817321 9.80586190 9.48239592 9.24489292 5.34865000 1.89352510 9.24489292 5.34865000 6.94842510 9.28414821 8.91441310 4.42749592 9.28414821 7.13153690 9.48239592 10.78891792 8.02297500 1.89352510 10.78891792 8.02297500 6.94842510 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 24247 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 24248 k-point 3 : 0.0000 0.3333 0.0000 plane waves: 24261 k-point 4 : 0.3333 0.3333 0.0000 plane waves: 24297 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 24297 k-point 6 : 0.0000 0.0000 0.3333 plane waves: 24299 k-point 7 : 0.3333 0.0000 0.3333 plane waves: 24272 k-point 8 : -0.3333 0.0000 0.3333 plane waves: 24272 k-point 9 : 0.0000 0.3333 0.3333 plane waves: 24251 k-point 10 : 0.0000-0.3333 0.3333 plane waves: 24251 k-point 11 : 0.3333 0.3333 0.3333 plane waves: 24258 k-point 12 : -0.3333-0.3333 0.3333 plane waves: 24258 k-point 13 : -0.3333 0.3333-0.3333 plane waves: 24258 k-point 14 : 0.3333-0.3333-0.3333 plane waves: 24258 maximum and minimum number of plane-waves per node : 24299 24247 maximum number of plane-waves: 24299 maximum index in each direction: IXMAX= 20 IYMAX= 17 IZMAX= 16 IXMIN= -20 IYMIN= -17 IZMIN= -16 serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 2261005. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 93308. kBytes fftplans : 113644. kBytes grid : 202836. kBytes one-center: 393. kBytes wavefun : 1820824. kBytes INWAV: cpu time 1.3002: real time 1.5410 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 10009 (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 0.0768: real time 0.0768 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.0856: real time 0.0859 SETDIJ: cpu time 0.0795: real time 0.0797 EDDAV: cpu time 18.7819: real time 18.8408 DOS: cpu time 0.0050: real time 0.0050 CHARGE: cpu time 0.8258: real time 0.8272 MIXING: cpu time 0.0630: real time 0.0632 -------------------------------------------- LOOP: cpu time 19.8408: real time 19.9018 eigenvalue-minimisations : 10502 total energy-change (2. order) :-0.9538932E+03 (-0.1201815E+03) number of electron 512.0000032 magnetization augmentation part -8.0615463 magnetization Broyden mixing: rms(total) = 0.22902E+01 rms(broyden)= 0.22901E+01 rms(prec ) = 0.23428E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.87235541 -Hartree energ DENC = -2058.12952756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.01442460 PAW double counting = 85668.56997756 -84589.88664941 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1102.87116058 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.89317210 eV energy without entropy = -953.89317210 energy(sigma->0) = -953.89317210 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- POTLOK: cpu time 0.0698: real time 0.0701 SETDIJ: cpu time 0.0830: real time 0.0830 EDDAV: cpu time 18.4695: real time 18.5283 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 0.7912: real time 0.7923 MIXING: cpu time 0.0407: real time 0.0407 -------------------------------------------- LOOP: cpu time 19.4597: real time 19.5198 eigenvalue-minimisations : 10622 total energy-change (2. order) :-0.1044102E+02 (-0.1223464E+02) number of electron 512.0000034 magnetization augmentation part -7.7919117 magnetization Broyden mixing: rms(total) = 0.16878E+01 rms(broyden)= 0.16877E+01 rms(prec ) = 0.17135E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7569 1.7569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.87235541 -Hartree energ DENC = -2039.73017293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.73484621 PAW double counting = 80788.51783291 -79709.70561773 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1075.18147361 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.33419582 eV energy without entropy = -964.33419582 energy(sigma->0) = -964.33419582 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- POTLOK: cpu time 0.0516: real time 0.0518 SETDIJ: cpu time 0.0808: real time 0.0808 EDDAV: cpu time 17.8692: real time 17.9106 DOS: cpu time 0.0052: real time 0.0052 CHARGE: cpu time 0.7450: real time 0.7457 MIXING: cpu time 0.0493: real time 0.0493 -------------------------------------------- LOOP: cpu time 18.8011: real time 18.8433 eigenvalue-minimisations : 10581 total energy-change (2. order) : 0.5423809E+00 (-0.4063126E+00) number of electron 512.0000033 magnetization augmentation part -7.9017124 magnetization Broyden mixing: rms(total) = 0.54506E+00 rms(broyden)= 0.54506E+00 rms(prec ) = 0.54623E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7289 0.9880 2.4698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.87235541 -Hartree energ DENC = -2062.76428243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.43432781 PAW double counting = 70695.94269798 -69617.57334612 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1097.50134569 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.79181495 eV energy without entropy = -963.79181495 energy(sigma->0) = -963.79181495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- POTLOK: cpu time 0.0414: real time 0.0415 SETDIJ: cpu time 0.0826: real time 0.0828 EDDAV: cpu time 18.4738: real time 18.5239 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.7654: real time 0.7660 MIXING: cpu time 0.0524: real time 0.0525 -------------------------------------------- LOOP: cpu time 19.4210: real time 19.4720 eigenvalue-minimisations : 10936 total energy-change (2. order) :-0.7739852E-01 (-0.7416320E-01) number of electron 512.0000032 magnetization augmentation part -7.9159547 magnetization Broyden mixing: rms(total) = 0.11899E+00 rms(broyden)= 0.11899E+00 rms(prec ) = 0.13409E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5673 2.5165 1.0686 1.1169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.87235541 -Hartree energ DENC = -2062.94826026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.44302393 PAW double counting = 66341.20453937 -65263.01134446 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1097.77538583 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.86921347 eV energy without entropy = -963.86921347 energy(sigma->0) = -963.86921347 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- POTLOK: cpu time 0.0567: real time 0.0567 SETDIJ: cpu time 0.0808: real time 0.0808 EDDAV: cpu time 17.9425: real time 17.9943 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.7821: real time 0.7829 MIXING: cpu time 0.0580: real time 0.0581 -------------------------------------------- LOOP: cpu time 18.9255: real time 18.9782 eigenvalue-minimisations : 10432 total energy-change (2. order) : 0.2645655E-01 (-0.8456458E-02) number of electron 512.0000032 magnetization augmentation part -7.8826591 magnetization Broyden mixing: rms(total) = 0.45792E-01 rms(broyden)= 0.45789E-01 rms(prec ) = 0.48588E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6107 2.5827 0.9750 1.4426 1.4426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.87235541 -Hartree energ DENC = -2058.58396887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.10863622 PAW double counting = 65970.62018950 -64892.42082129 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1093.76576541 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.84275692 eV energy without entropy = -963.84275692 energy(sigma->0) = -963.84275692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.0540: real time 0.0541 SETDIJ: cpu time 0.0811: real time 0.0812 EDDAV: cpu time 18.4908: real time 18.5397 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 0.7973: real time 0.7979 MIXING: cpu time 0.0544: real time 0.0545 -------------------------------------------- LOOP: cpu time 19.4831: real time 19.5329 eigenvalue-minimisations : 10712 total energy-change (2. order) : 0.3514469E-03 (-0.1444972E-02) number of electron 512.0000032 magnetization augmentation part -7.8838862 magnetization Broyden mixing: rms(total) = 0.11700E-01 rms(broyden)= 0.11698E-01 rms(prec ) = 0.12631E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5551 2.5707 1.0266 1.0266 1.5758 1.5758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.87235541 -Hartree energ DENC = -2059.21628823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.15480533 PAW double counting = 65864.78300771 -64786.58401140 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.35263899 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.84240547 eV energy without entropy = -963.84240547 energy(sigma->0) = -963.84240547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.0668: real time 0.0669 SETDIJ: cpu time 0.0831: real time 0.0831 EDDAV: cpu time 18.6027: real time 18.6579 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 0.8324: real time 0.8333 MIXING: cpu time 0.0647: real time 0.0649 -------------------------------------------- LOOP: cpu time 19.6553: real time 19.7116 eigenvalue-minimisations : 10632 total energy-change (2. order) : 0.5045978E-04 (-0.1335133E-03) number of electron 512.0000032 magnetization augmentation part -7.8829007 magnetization Broyden mixing: rms(total) = 0.27343E-02 rms(broyden)= 0.27336E-02 rms(prec ) = 0.29905E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4771 2.5568 1.6355 1.6355 0.9273 1.0539 1.0539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.87235541 -Hartree energ DENC = -2059.08589561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.14613802 PAW double counting = 65892.63716984 -64814.43292334 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.22571395 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.84235501 eV energy without entropy = -963.84235501 energy(sigma->0) = -963.84235501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.0679: real time 0.0681 SETDIJ: cpu time 0.0822: real time 0.0823 EDDAV: cpu time 18.5340: real time 18.5833 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 0.8413: real time 0.8421 MIXING: cpu time 0.0604: real time 0.0605 -------------------------------------------- LOOP: cpu time 19.5912: real time 19.6418 eigenvalue-minimisations : 10624 total energy-change (2. order) :-0.8820994E-06 (-0.9251813E-05) number of electron 512.0000032 magnetization augmentation part -7.8827176 magnetization Broyden mixing: rms(total) = 0.12655E-02 rms(broyden)= 0.12654E-02 rms(prec ) = 0.13750E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4358 2.5531 1.6526 1.6526 1.0210 1.0210 1.0752 1.0752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.87235541 -Hartree energ DENC = -2059.05935551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.14449887 PAW double counting = 65900.91140603 -64822.70594341 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.19959599 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.84235589 eV energy without entropy = -963.84235589 energy(sigma->0) = -963.84235589 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.0640: real time 0.0641 SETDIJ: cpu time 0.0798: real time 0.0797 EDDAV: cpu time 18.2993: real time 18.3446 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.8176: real time 0.8186 MIXING: cpu time 0.0559: real time 0.0561 -------------------------------------------- LOOP: cpu time 19.3220: real time 19.3685 eigenvalue-minimisations : 10520 total energy-change (2. order) :-0.1038641E-06 (-0.1957394E-05) number of electron 512.0000032 magnetization augmentation part -7.8824169 magnetization Broyden mixing: rms(total) = 0.58189E-03 rms(broyden)= 0.58171E-03 rms(prec ) = 0.61333E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4640 2.5200 2.1500 1.5074 1.5074 0.9605 0.9605 1.0534 1.0534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.87235541 -Hartree energ DENC = -2059.02968371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.14264972 PAW double counting = 65907.01204797 -64828.80559922 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.17078711 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.84235600 eV energy without entropy = -963.84235600 energy(sigma->0) = -963.84235600 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.0548: real time 0.0549 SETDIJ: cpu time 0.0832: real time 0.0835 EDDAV: cpu time 19.3305: real time 19.3883 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 0.8328: real time 0.8332 MIXING: cpu time 0.0670: real time 0.0672 -------------------------------------------- LOOP: cpu time 20.3737: real time 20.4325 eigenvalue-minimisations : 11231 total energy-change (2. order) : 0.5281183E-06 (-0.1549725E-06) number of electron 512.0000032 magnetization augmentation part -7.8824586 magnetization Broyden mixing: rms(total) = 0.19585E-03 rms(broyden)= 0.19584E-03 rms(prec ) = 0.20401E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4692 2.5403 2.5403 1.6053 1.6053 0.9634 0.9634 0.9590 1.0227 1.0227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.87235541 -Hartree energ DENC = -2059.03065509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.14304852 PAW double counting = 65911.31278178 -64833.10570668 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.17073387 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.84235547 eV energy without entropy = -963.84235547 energy(sigma->0) = -963.84235547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.0724: real time 0.0724 SETDIJ: cpu time 0.0818: real time 0.0817 EDDAV: cpu time 18.0369: real time 18.0842 DOS: cpu time 0.0057: real time 0.0058 CHARGE: cpu time 0.8632: real time 0.8656 MIXING: cpu time 0.0657: real time 0.0658 -------------------------------------------- LOOP: cpu time 19.1256: real time 19.1755 eigenvalue-minimisations : 10288 total energy-change (2. order) : 0.3884179E-07 (-0.2508468E-07) number of electron 512.0000032 magnetization augmentation part -7.8824178 magnetization Broyden mixing: rms(total) = 0.88459E-04 rms(broyden)= 0.88451E-04 rms(prec ) = 0.94885E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4506 2.5869 2.5869 1.6464 1.6464 1.0990 1.0990 0.9351 0.9351 0.9856 0.9856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.87235541 -Hartree energ DENC = -2059.02406963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.14270787 PAW double counting = 65912.27265679 -64834.06535306 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.16426047 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.84235543 eV energy without entropy = -963.84235543 energy(sigma->0) = -963.84235543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.0679: real time 0.0683 SETDIJ: cpu time 0.0844: real time 0.0845 EDDAV: cpu time 18.4140: real time 18.4701 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.8233: real time 0.8238 MIXING: cpu time 0.0603: real time 0.0602 -------------------------------------------- LOOP: cpu time 19.4554: real time 19.5124 eigenvalue-minimisations : 10535 total energy-change (2. order) : 0.7336871E-07 (-0.2301887E-08) number of electron 512.0000032 magnetization augmentation part -7.8824255 magnetization Broyden mixing: rms(total) = 0.42580E-04 rms(broyden)= 0.42579E-04 rms(prec ) = 0.44476E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4730 2.5116 2.5116 2.0074 1.7096 1.0068 1.0068 1.3939 1.2727 0.9694 0.9067 0.9067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.87235541 -Hartree energ DENC = -2059.02676514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.14294060 PAW double counting = 65912.26950033 -64834.06221246 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.16673918 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.84235536 eV energy without entropy = -963.84235536 energy(sigma->0) = -963.84235536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.0497: real time 0.0499 SETDIJ: cpu time 0.0811: real time 0.0811 EDDAV: cpu time 17.7092: real time 17.7544 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.8315: real time 0.8322 MIXING: cpu time 0.0713: real time 0.0715 -------------------------------------------- LOOP: cpu time 18.7481: real time 18.7944 eigenvalue-minimisations : 9958 total energy-change (2. order) : 0.3195532E-07 (-0.8769947E-09) number of electron 512.0000032 magnetization augmentation part -7.8824398 magnetization Broyden mixing: rms(total) = 0.88565E-05 rms(broyden)= 0.88524E-05 rms(prec ) = 0.97451E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4658 2.6268 2.4618 1.9145 1.9145 1.3867 1.3867 0.9982 0.9982 1.1026 0.9753 0.9753 0.8496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.87235541 -Hartree energ DENC = -2059.02865654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.14309038 PAW double counting = 65912.10026587 -64833.89301688 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.16851971 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.84235533 eV energy without entropy = -963.84235533 energy(sigma->0) = -963.84235533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.0588: real time 0.0588 SETDIJ: cpu time 0.0830: real time 0.0832 EDDAV: cpu time 12.2892: real time 12.3218 DOS: cpu time 0.0057: real time 0.0056 CHARGE: cpu time 0.8302: real time 0.8313 MIXING: cpu time 0.0774: real time 0.0777 -------------------------------------------- LOOP: cpu time 13.3443: real time 13.3784 eigenvalue-minimisations : 5832 total energy-change (2. order) :-0.9338692E-08 (-0.1394407E-09) number of electron 512.0000032 magnetization augmentation part -7.8824354 magnetization Broyden mixing: rms(total) = 0.58795E-05 rms(broyden)= 0.58792E-05 rms(prec ) = 0.69758E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4938 2.6111 2.6111 2.4940 1.6768 1.6768 1.3016 1.3016 1.0071 1.0071 1.0102 0.9016 0.9104 0.9104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.87235541 -Hartree energ DENC = -2059.02789714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.14303585 PAW double counting = 65912.05696869 -64833.84971835 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.16781349 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.84235534 eV energy without entropy = -963.84235534 energy(sigma->0) = -963.84235534 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 0.0659: real time 0.0660 SETDIJ: cpu time 0.0831: real time 0.0833 EDDAV: cpu time 12.2468: real time 12.2803 DOS: cpu time 0.0055: real time 0.0056 CHARGE: cpu time 0.8141: real time 0.8152 MIXING: cpu time 0.0979: real time 0.0980 -------------------------------------------- LOOP: cpu time 13.3134: real time 13.3483 eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.9129963E-08 (-0.2691491E-10) number of electron 512.0000032 magnetization augmentation part -7.8824354 magnetization Broyden mixing: rms(total) = 0.25910E-05 rms(broyden)= 0.25909E-05 rms(prec ) = 0.30705E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4730 2.7410 2.5969 2.4214 1.7517 1.7517 1.2953 1.2953 1.0021 1.0021 1.0644 0.9408 0.9408 0.9093 0.9093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.87235541 -Hartree energ DENC = -2059.02825393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.14306520 PAW double counting = 65912.05878337 -64833.85153641 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.16814433 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.84235533 eV energy without entropy = -963.84235533 energy(sigma->0) = -963.84235533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- POTLOK: cpu time 0.0574: real time 0.0576 SETDIJ: cpu time 0.0825: real time 0.0827 EDDAV: cpu time 12.1402: real time 12.1715 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.8043: real time 0.8050 MIXING: cpu time 0.0725: real time 0.0728 -------------------------------------------- LOOP: cpu time 13.1624: real time 13.1950 eigenvalue-minimisations : 5775 total energy-change (2. order) : 0.4712547E-08 (-0.2216429E-10) number of electron 512.0000032 magnetization augmentation part -7.8824364 magnetization Broyden mixing: rms(total) = 0.10021E-05 rms(broyden)= 0.10017E-05 rms(prec ) = 0.11147E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3993 2.7909 2.5851 2.4184 1.7467 1.7467 1.3082 1.3082 1.0032 1.0032 1.0494 0.9553 0.9553 0.8611 0.8611 0.3966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.87235541 -Hartree energ DENC = -2059.02840691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.14307689 PAW double counting = 65912.06155052 -64833.85430309 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.16828515 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.84235532 eV energy without entropy = -963.84235532 energy(sigma->0) = -963.84235532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- POTLOK: cpu time 0.0627: real time 0.0629 SETDIJ: cpu time 0.0820: real time 0.0822 EDDAV: cpu time 12.2237: real time 12.2586 DOS: cpu time 0.0055: real time 0.0055 -------------------------------------------- LOOP: cpu time 12.3740: real time 12.4092 eigenvalue-minimisations : 5766 total energy-change (2. order) : 0.2719389E-09 (-0.6932240E-11) number of electron 512.0000032 magnetization augmentation part -7.8824364 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.87235541 -Hartree energ DENC = -2059.02839957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.14307640 PAW double counting = 65912.06189718 -64833.85464973 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.16827827 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.84235532 eV energy without entropy = -963.84235532 energy(sigma->0) = -963.84235532 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.6991 (the norm of the test charge is 1.0000) 1 -80.5177 2 -80.5177 3 -80.4757 4 -80.4758 5 -80.5177 6 -80.5177 7 -80.4757 8 -80.4757 9 -80.5177 10 -80.5177 11 -80.4757 12 -80.4757 13 -80.5177 14 -80.5177 15 -80.4757 16 -80.4757 17 -80.5177 18 -80.5177 19 -80.4757 20 -80.4758 21 -80.5177 22 -80.5177 23 -80.4757 24 -80.4757 25 -80.5177 26 -80.5177 27 -80.4757 28 -80.4757 29 -80.5177 30 -80.5177 31 -80.4757 32 -80.4757 33 -80.5177 34 -80.5177 35 -80.4757 36 -80.4758 37 -80.5177 38 -80.5177 39 -80.4757 40 -80.4757 41 -80.5177 42 -80.5177 43 -80.4757 44 -80.4757 45 -80.5177 46 -80.5177 47 -80.4757 48 -80.4757 49 -80.5177 50 -80.5177 51 -80.4757 52 -80.4758 53 -80.5177 54 -80.5177 55 -80.4758 56 -80.4757 57 -80.5177 58 -80.5177 59 -80.4757 60 -80.4757 61 -80.5177 62 -80.5177 63 -80.4757 64 -80.4757 65 -44.9024 66 -44.9024 67 -44.9632 68 -44.9632 69 -44.9024 70 -44.9024 71 -44.9632 72 -44.9632 73 -44.9024 74 -44.9024 75 -44.9632 76 -44.9632 77 -44.9024 78 -44.9024 79 -44.9632 80 -44.9632 81 -44.9024 82 -44.9024 83 -44.9632 84 -44.9632 85 -44.9024 86 -44.9024 87 -44.9632 88 -44.9632 89 -44.9024 90 -44.9024 91 -44.9632 92 -44.9632 93 -44.9024 94 -44.9024 95 -44.9632 96 -44.9632 97 -44.9024 98 -44.9024 99 -44.9632 100 -44.9632 101 -44.9024 102 -44.9024 103 -44.9632 104 -44.9632 105 -44.9024 106 -44.9024 107 -44.9632 108 -44.9632 109 -44.9024 110 -44.9024 111 -44.9632 112 -44.9632 113 -44.9024 114 -44.9024 115 -44.9632 116 -44.9632 117 -44.9024 118 -44.9024 119 -44.9632 120 -44.9632 121 -44.9024 122 -44.9024 123 -44.9632 124 -44.9632 125 -44.9024 126 -44.9024 127 -44.9632 128 -44.9632 E-fermi : 8.9911 XC(G=0): -11.3152 alpha+bet :-16.2924 Fermi energy: 8.9910720641 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -7.3384 2.00000 2 -6.5403 2.00000 3 -6.5403 2.00000 4 -6.2806 2.00000 5 -6.2806 2.00000 6 -6.1700 2.00000 7 -6.1341 2.00000 8 -5.5227 2.00000 9 -5.5227 2.00000 10 -5.5227 2.00000 11 -5.5227 2.00000 12 -5.4030 2.00000 13 -5.4030 2.00000 14 -5.3626 2.00000 15 -5.3626 2.00000 16 -5.1568 2.00000 17 -5.1568 2.00000 18 -5.1142 2.00000 19 -5.1142 2.00000 20 -4.4507 2.00000 21 -4.4507 2.00000 22 -4.4507 2.00000 23 -4.4507 2.00000 24 -4.4005 2.00000 25 -4.4005 2.00000 26 -4.4005 2.00000 27 -4.4005 2.00000 28 -4.3574 2.00000 29 -4.3574 2.00000 30 -3.9578 2.00000 31 -3.9578 2.00000 32 -3.9542 2.00000 33 -3.8070 2.00000 34 -3.4431 2.00000 35 -3.4431 2.00000 36 -3.4204 2.00000 37 -3.4149 2.00000 38 -3.4149 2.00000 39 -3.3790 2.00000 40 -3.3790 2.00000 41 -3.2917 2.00000 42 -3.2917 2.00000 43 -3.1745 2.00000 44 -3.1744 2.00000 45 -3.1739 2.00000 46 -3.1562 2.00000 47 -3.1562 2.00000 48 -2.9627 2.00000 49 -2.9627 2.00000 50 -2.9034 2.00000 51 -2.9034 2.00000 52 -2.7449 2.00000 53 -2.7449 2.00000 54 -2.4729 2.00000 55 -2.4729 2.00000 56 -2.4729 2.00000 57 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9.48240 -0.500871 -0.021670 -0.015857 10.78892 2.67433 1.89353 0.482148 -0.018552 -0.012235 10.78892 2.67433 6.94843 0.482149 0.018604 -0.012212 10.82817 6.24009 4.42750 -0.500886 0.021676 -0.015861 10.82817 9.80586 9.48240 -0.500886 -0.021674 -0.015866 9.24489 5.34865 1.89353 0.482126 -0.018615 -0.012222 9.24489 5.34865 6.94843 0.482126 0.018610 -0.012221 9.28415 8.91441 4.42750 -0.500871 0.021695 -0.015856 9.28415 7.13154 9.48240 -0.500871 -0.021673 -0.015860 10.78892 8.02298 1.89353 0.482149 -0.018605 -0.012215 10.78892 8.02298 6.94843 0.482149 0.018602 -0.012216 ----------------------------------------------------------------------------------- total drift: 0.001436 0.000000 0.005781 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -963.84235532 eV energy without entropy= -963.84235532 energy(sigma->0) = -963.84235532 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.1826: real time 0.1829 -------------------------------------------------------------------------------------------------------- stress matrix after NEB project (eV) 2.07120 0.00002 0.86666 0.00002 1.19197 -0.00001 0.86666 -0.00001 0.80911 FORCES: max atom, RMS 0.501634 0.468828 FORCE total and by dimension 5.304178 0.500913 Stress total and by dimension 2.804911 2.071198 Linear response reoptimize wavefunctions Linear response G [H, r] |phi>, progress : Direction: 1 ----------------------------------------- Iteration 1( 1) --------------------------------------- HAMIL1: cpu time 569.8012: real time 570.6828 LRDIAG: cpu time 4.4385: real time 4.4424 LRDIIS: cpu time 21.2129: real time 21.2558 -------------------------------------------- LOOP: cpu time 595.4528: real time 596.3811 free energy TOTEN = -2665.26968998 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- HAMIL1: cpu time 552.8747: real time 553.4990 LRDIAG: cpu time 4.1750: real time 4.1764 LRDIIS: cpu time 13.9071: real time 13.9266 -------------------------------------------- LOOP: cpu time 570.9569: real time 571.6020 free energy TOTEN = -1860.95835789 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- HAMIL1: cpu time 593.8214: real time 594.4793 LRDIAG: cpu time 3.3677: real time 3.3677 LRDIIS: cpu time 14.8253: real time 14.8492 -------------------------------------------- LOOP: cpu time 612.0144: real time 612.6961 free energy TOTEN = -1865.06054035 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- LRDIAG: cpu time 3.3302: real time 3.3315 LRDIIS: cpu time 15.3362: real time 15.3574 -------------------------------------------- LOOP: cpu time 18.6665: real time 18.6889 free energy TOTEN = -1865.26833247 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- LRDIAG: cpu time 4.1195: real time 4.1306 LRDIIS: cpu time 15.6564: real time 15.6818 -------------------------------------------- LOOP: cpu time 19.7759: real time 19.8123 free energy TOTEN = -1865.27748951 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- LRDIAG: cpu time 3.6525: real time 3.6544 LRDIIS: cpu time 17.1020: real time 17.1444 -------------------------------------------- LOOP: cpu time 20.7545: real time 20.7989 free energy TOTEN = -1865.27839708 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- LRDIAG: cpu time 3.5108: real time 3.5132 LRDIIS: cpu time 18.7825: real time 18.8270 -------------------------------------------- LOOP: cpu time 22.2932: real time 22.3402 free energy TOTEN = -1865.27858068 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- LRDIAG: cpu time 3.6434: real time 3.6461 LRDIIS: cpu time 18.8896: real time 18.9286 -------------------------------------------- LOOP: cpu time 22.5330: real time 22.5748 free energy TOTEN = -1865.27873172 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- LRDIAG: cpu time 3.6476: real time 3.6520 LRDIIS: cpu time 19.6652: real time 19.7292 -------------------------------------------- LOOP: cpu time 23.3127: real time 23.3811 free energy TOTEN = -1865.28003953 eV --------------------------------------------------- ------------------------ aborting loop because EDIFF is reached ---------------------------------------- -------------------------------------------------------------------------------------------------------- Linear response G [H, r] |phi>, progress : Direction: 2 ----------------------------------------- Iteration 2( 1) --------------------------------------- HAMIL1: cpu time 594.5612: real time 595.4694 LRDIAG: cpu time 5.7415: real time 5.7443 LRDIIS: cpu time 23.6230: real time 23.6789 -------------------------------------------- LOOP: cpu time 623.9259: real time 624.8927 free energy TOTEN = -2803.17897189 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- HAMIL1: cpu time 587.6305: real time 588.6836 LRDIAG: cpu time 4.7515: real time 4.7569 LRDIIS: cpu time 14.2786: real time 14.3046 -------------------------------------------- LOOP: cpu time 606.6606: real time 607.7450 free energy TOTEN = -1863.00789011 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- HAMIL1: cpu time 591.0867: real time 591.9650 LRDIAG: cpu time 4.0537: real time 4.0549 LRDIIS: cpu time 15.7301: real time 15.7613 -------------------------------------------- LOOP: cpu time 610.8705: real time 611.7813 free energy TOTEN = -1867.11850722 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- LRDIAG: cpu time 2.7936: real time 2.7951 LRDIIS: cpu time 15.6519: real time 15.6795 -------------------------------------------- LOOP: cpu time 18.4455: real time 18.4747 free energy TOTEN = -1867.11886119 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- LRDIAG: cpu time 3.9392: real time 3.9407 LRDIIS: cpu time 16.4753: real time 16.5015 -------------------------------------------- LOOP: cpu time 20.4144: real time 20.4422 free energy TOTEN = -1867.15107794 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- LRDIAG: cpu time 3.6552: real time 3.6568 LRDIIS: cpu time 17.0959: real time 17.1270 -------------------------------------------- LOOP: cpu time 20.7510: real time 20.7838 free energy TOTEN = -1867.24534524 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 7) --------------------------------------- LRDIAG: cpu time 3.6434: real time 3.6455 LRDIIS: cpu time 18.5431: real time 18.5709 -------------------------------------------- LOOP: cpu time 22.1865: real time 22.2164 free energy TOTEN = -1867.19927131 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 8) --------------------------------------- LRDIAG: cpu time 3.5335: real time 3.5344 LRDIIS: cpu time 19.0002: real time 19.0279 -------------------------------------------- LOOP: cpu time 22.5337: real time 22.5623 free energy TOTEN = -1867.15560882 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 9) --------------------------------------- LRDIAG: cpu time 3.5892: real time 3.5901 LRDIIS: cpu time 20.5071: real time 20.5369 -------------------------------------------- LOOP: cpu time 24.0963: real time 24.1270 free energy TOTEN = -1867.14541303 eV --------------------------------------------------- ------------------------ aborting loop because EDIFF is reached ---------------------------------------- -------------------------------------------------------------------------------------------------------- Linear response G [H, r] |phi>, progress : Direction: 3 ----------------------------------------- Iteration 3( 1) --------------------------------------- HAMIL1: cpu time 599.9740: real time 600.9266 LRDIAG: cpu time 5.3103: real time 5.3145 LRDIIS: cpu time 23.2602: real time 23.3115 -------------------------------------------- LOOP: cpu time 628.5445: real time 629.5527 free energy TOTEN = -2805.81160035 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- HAMIL1: cpu time 818.8896: real time 822.2000 LRDIAG: cpu time 5.3331: real time 5.3522 LRDIIS: cpu time 16.9303: real time 16.9921 -------------------------------------------- LOOP: cpu time 841.1531: real time 844.5444 free energy TOTEN = -1852.11859326 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- HAMIL1: cpu time 590.3667: real time 591.4281 LRDIAG: cpu time 3.8371: real time 3.8417 LRDIIS: cpu time 15.6099: real time 15.6460 -------------------------------------------- LOOP: cpu time 609.8137: real time 610.9157 free energy TOTEN = -1856.04395244 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- LRDIAG: cpu time 3.8386: real time 3.8446 LRDIIS: cpu time 15.6923: real time 15.7310 -------------------------------------------- LOOP: cpu time 19.5310: real time 19.5756 free energy TOTEN = -1856.11777858 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- LRDIAG: cpu time 4.1097: real time 4.1135 LRDIIS: cpu time 17.0447: real time 17.0823 -------------------------------------------- LOOP: cpu time 21.1545: real time 21.1958 free energy TOTEN = -1856.12720879 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 6) --------------------------------------- LRDIAG: cpu time 3.8624: real time 3.8660 LRDIIS: cpu time 17.6197: real time 17.6634 -------------------------------------------- LOOP: cpu time 21.4820: real time 21.5293 free energy TOTEN = -1856.09730620 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 7) --------------------------------------- LRDIAG: cpu time 3.2615: real time 3.2642 LRDIIS: cpu time 19.2756: real time 19.3291 -------------------------------------------- LOOP: cpu time 22.5371: real time 22.5933 free energy TOTEN = -1856.15016558 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 8) --------------------------------------- LRDIAG: cpu time 4.1190: real time 4.1238 LRDIIS: cpu time 19.7378: real time 19.7940 -------------------------------------------- LOOP: cpu time 23.8568: real time 23.9179 free energy TOTEN = -1856.11045466 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 9) --------------------------------------- LRDIAG: cpu time 3.8124: real time 3.8177 LRDIIS: cpu time 20.4408: real time 20.4944 -------------------------------------------- LOOP: cpu time 24.2532: real time 24.3121 free energy TOTEN = -1856.14575635 eV --------------------------------------------------- ------------------------ aborting loop because EDIFF is reached ---------------------------------------- -------------------------------------------------------------------------------------------------------- Linear response to external field (no local field effect), progress : Direction: 1 ----------------------------------------- Iteration 1( 1) --------------------------------------- POT+DIJ: cpu time 4.7320: real time 4.7450 HAMIL1: cpu time 7.3501: real time 7.3673 LRDIAG: cpu time 3.7844: real time 3.7889 LRDIIS: cpu time 16.1480: real time 16.1988 LRDIAG: cpu time 5.8129: real time 5.8248 -------------------------------------------- LOOP: cpu time 37.8278: real time 37.9251 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 = -22.50409524 --------------------------------------------------- free energy TOTEN = -22.50409524 eV energy without entropy = -22.50409524 ----------------------------------------- Iteration 1( 2) --------------------------------------- POT+DIJ: cpu time 4.4456: real time 4.4564 HAMIL1: cpu time 7.7278: real time 7.7473 LRDIAG: cpu time 4.3897: real time 4.3978 LRDIIS: cpu time 15.4212: real time 15.4638 LRDIAG: cpu time 5.4867: real time 5.4963 -------------------------------------------- LOOP: cpu time 37.4712: real time 37.5618 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 = -23.10257371 --------------------------------------------------- free energy TOTEN = -23.10257371 eV energy without entropy = -23.10257371 ----------------------------------------- Iteration 1( 3) --------------------------------------- POT+DIJ: cpu time 4.7430: real time 4.7513 HAMIL1: cpu time 7.4101: real time 7.4287 LRDIAG: cpu time 4.4120: real time 4.4206 LRDIIS: cpu time 15.8522: real time 15.8962 LRDIAG: cpu time 4.0413: real time 4.0465 -------------------------------------------- LOOP: cpu time 36.4589: real time 36.5435 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 = -23.11186295 --------------------------------------------------- free energy TOTEN = -23.11186295 eV energy without entropy = -23.11186295 ----------------------------------------- Iteration 1( 4) --------------------------------------- POT+DIJ: cpu time 5.0483: real time 5.0592 HAMIL1: cpu time 7.7177: real time 7.7397 LRDIAG: cpu time 4.1788: real time 4.1870 LRDIIS: cpu time 15.7794: real time 15.8234 LRDIAG: cpu time 3.4026: real time 3.4084 -------------------------------------------- LOOP: cpu time 36.1271: real time 36.2178 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 = -23.11227507 --------------------------------------------------- free energy TOTEN = -23.11227507 eV energy without entropy = -23.11227507 ----------------------------------------- Iteration 1( 5) --------------------------------------- POT+DIJ: cpu time 4.8958: real time 4.9061 HAMIL1: cpu time 7.7585: real time 7.7778 LRDIAG: cpu time 4.3700: real time 4.3790 LRDIIS: cpu time 16.4326: real time 16.4835 LRDIAG: cpu time 4.0282: real time 4.0352 -------------------------------------------- LOOP: cpu time 37.4853: real time 37.5819 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 = -23.11230289 --------------------------------------------------- free energy TOTEN = -23.11230289 eV energy without entropy = -23.11230289 ----------------------------------------- Iteration 1( 6) --------------------------------------- POT+DIJ: cpu time 5.1037: real time 5.1161 HAMIL1: cpu time 6.4787: real time 6.4971 LRDIAG: cpu time 4.1232: real time 4.1326 LRDIIS: cpu time 16.6892: real time 16.7413 LRDIAG: cpu time 4.0446: real time 4.0521 -------------------------------------------- LOOP: cpu time 36.4397: real time 36.5395 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 = -23.11230484 --------------------------------------------------- free energy TOTEN = -23.11230484 eV energy without entropy = -23.11230484 ----------------------------------------- Iteration 1( 7) --------------------------------------- POT+DIJ: cpu time 5.0391: real time 5.0512 HAMIL1: cpu time 7.4172: real time 7.4403 LRDIAG: cpu time 4.3642: real time 4.3698 LRDIIS: cpu time 17.9062: real time 17.9580 LRDIAG: cpu time 2.9878: real time 2.9974 -------------------------------------------- LOOP: cpu time 37.7147: real time 37.8168 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 = -23.11230539 --------------------------------------------------- free energy TOTEN = -23.11230539 eV energy without entropy = -23.11230539 ----------------------------------------- Iteration 1( 8) --------------------------------------- POT+DIJ: cpu time 6.1072: real time 6.1310 HAMIL1: cpu time 8.6816: real time 8.7200 LRDIAG: cpu time 3.8782: real time 3.8918 LRDIIS: cpu time 21.4581: real time 21.5517 LRDIAG: cpu time 4.0368: real time 4.0440 -------------------------------------------- LOOP: cpu time 44.1622: real time 44.3388 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 = -23.11230647 --------------------------------------------------- free energy TOTEN = -23.11230647 eV energy without entropy = -23.11230647 ----------------------------------------- Iteration 1( 9) --------------------------------------- POT+DIJ: cpu time 5.0338: real time 5.0425 HAMIL1: cpu time 7.7350: real time 7.7531 LRDIAG: cpu time 4.2245: real time 4.2328 LRDIIS: cpu time 17.8328: real time 17.8854 LRDIAG: cpu time 3.4380: real time 3.4432 -------------------------------------------- LOOP: cpu time 38.2643: real time 38.3572 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 = -23.11230673 --------------------------------------------------- free energy TOTEN = -23.11230673 eV energy without entropy = -23.11230673 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 1 : 46.223 -0.000 -0.009 dielectric tensor component 1 : 7.261 -0.000 -0.001 -------------------------------------------------------------------------------------------------------- Linear response to external field (no local field effect), progress : Direction: 2 ----------------------------------------- Iteration 2( 1) --------------------------------------- POT+DIJ: cpu time 4.6070: real time 4.6156 HAMIL1: cpu time 7.1078: real time 7.1270 LRDIAG: cpu time 3.5751: real time 3.5820 LRDIIS: cpu time 16.1628: real time 16.2160 LRDIAG: cpu time 5.4883: real time 5.5009 -------------------------------------------- LOOP: cpu time 36.9414: real time 37.0417 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 = -22.47547098 --------------------------------------------------- free energy TOTEN = -22.47547098 eV energy without entropy = -22.47547098 ----------------------------------------- Iteration 2( 2) --------------------------------------- POT+DIJ: cpu time 4.7837: real time 4.7936 HAMIL1: cpu time 7.3668: real time 7.3848 LRDIAG: cpu time 4.2532: real time 4.2628 LRDIIS: cpu time 15.6756: real time 15.7258 LRDIAG: cpu time 5.8057: real time 5.8183 -------------------------------------------- LOOP: cpu time 37.8853: real time 37.9855 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 = -23.06214104 --------------------------------------------------- free energy TOTEN = -23.06214104 eV energy without entropy = -23.06214104 ----------------------------------------- Iteration 2( 3) --------------------------------------- POT+DIJ: cpu time 4.4311: real time 4.4390 HAMIL1: cpu time 7.7598: real time 7.7788 LRDIAG: cpu time 4.4443: real time 4.4534 LRDIIS: cpu time 15.7052: real time 15.7541 LRDIAG: cpu time 3.0526: real time 3.0569 -------------------------------------------- LOOP: cpu time 35.3932: real time 35.4825 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 = -23.07124168 --------------------------------------------------- free energy TOTEN = -23.07124168 eV energy without entropy = -23.07124168 ----------------------------------------- Iteration 2( 4) --------------------------------------- POT+DIJ: cpu time 4.7370: real time 4.7458 HAMIL1: cpu time 7.5300: real time 7.5493 LRDIAG: cpu time 4.4388: real time 4.4470 LRDIIS: cpu time 16.1092: real time 16.1568 LRDIAG: cpu time 4.0662: real time 4.0731 -------------------------------------------- LOOP: cpu time 36.8816: real time 36.9723 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 = -23.07164613 --------------------------------------------------- free energy TOTEN = -23.07164613 eV energy without entropy = -23.07164613 ----------------------------------------- Iteration 2( 5) --------------------------------------- POT+DIJ: cpu time 5.0959: real time 5.1057 HAMIL1: cpu time 7.6722: real time 7.6922 LRDIAG: cpu time 4.1583: real time 4.1668 LRDIIS: cpu time 16.0083: real time 16.0551 LRDIAG: cpu time 3.8314: real time 3.8386 -------------------------------------------- LOOP: cpu time 36.7663: real time 36.8585 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 = -23.07167501 --------------------------------------------------- free energy TOTEN = -23.07167501 eV energy without entropy = -23.07167501 ----------------------------------------- Iteration 2( 6) --------------------------------------- POT+DIJ: cpu time 5.0649: real time 5.0757 HAMIL1: cpu time 7.7756: real time 7.7937 LRDIAG: cpu time 4.4273: real time 4.4361 LRDIIS: cpu time 15.7317: real time 15.7793 LRDIAG: cpu time 4.0279: real time 4.0346 -------------------------------------------- LOOP: cpu time 37.0276: real time 37.1195 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 = -23.07167704 --------------------------------------------------- free energy TOTEN = -23.07167704 eV energy without entropy = -23.07167704 ----------------------------------------- Iteration 2( 7) --------------------------------------- POT+DIJ: cpu time 4.9439: real time 4.9542 HAMIL1: cpu time 7.3517: real time 7.3679 LRDIAG: cpu time 3.8556: real time 3.8635 LRDIIS: cpu time 17.4139: real time 17.4657 LRDIAG: cpu time 4.0049: real time 4.0109 -------------------------------------------- LOOP: cpu time 37.5703: real time 37.6625 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 = -23.07167757 --------------------------------------------------- free energy TOTEN = -23.07167757 eV energy without entropy = -23.07167757 ----------------------------------------- Iteration 2( 8) --------------------------------------- POT+DIJ: cpu time 5.1461: real time 5.1602 HAMIL1: cpu time 7.5909: real time 7.6110 LRDIAG: cpu time 4.3957: real time 4.4050 LRDIIS: cpu time 18.0588: real time 18.1201 LRDIAG: cpu time 4.2752: real time 4.2813 -------------------------------------------- LOOP: cpu time 39.4670: real time 39.5779 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 = -23.07167806 --------------------------------------------------- free energy TOTEN = -23.07167806 eV energy without entropy = -23.07167806 ----------------------------------------- Iteration 2( 9) --------------------------------------- POT+DIJ: cpu time 5.5972: real time 5.6063 HAMIL1: cpu time 7.1065: real time 7.1214 LRDIAG: cpu time 4.1016: real time 4.1077 LRDIIS: cpu time 17.8764: real time 17.9192 LRDIAG: cpu time 4.3215: real time 4.3264 -------------------------------------------- LOOP: cpu time 39.0034: real time 39.0811 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 = -23.07167852 --------------------------------------------------- free energy TOTEN = -23.07167852 eV energy without entropy = -23.07167852 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 2 : -0.000 46.142 -0.000 dielectric tensor component 2 : -0.000 7.250 -0.000 -------------------------------------------------------------------------------------------------------- Linear response to external field (no local field effect), progress : Direction: 3 ----------------------------------------- Iteration 3( 1) --------------------------------------- POT+DIJ: cpu time 4.5587: real time 4.5668 HAMIL1: cpu time 7.1106: real time 7.1264 LRDIAG: cpu time 4.0258: real time 4.0307 LRDIIS: cpu time 16.5737: real time 16.6089 LRDIAG: cpu time 5.1886: real time 5.1955 -------------------------------------------- LOOP: cpu time 37.4577: real time 37.5286 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 = -23.41605385 --------------------------------------------------- free energy TOTEN = -23.41605385 eV energy without entropy = -23.41605385 ----------------------------------------- Iteration 3( 2) --------------------------------------- POT+DIJ: cpu time 4.4807: real time 4.4898 HAMIL1: cpu time 7.0836: real time 7.0982 LRDIAG: cpu time 4.0457: real time 4.0495 LRDIIS: cpu time 15.2379: real time 15.2709 LRDIAG: cpu time 5.6606: real time 5.6674 -------------------------------------------- LOOP: cpu time 36.5088: real time 36.5759 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 = -24.13705061 --------------------------------------------------- free energy TOTEN = -24.13705061 eV energy without entropy = -24.13705061 ----------------------------------------- Iteration 3( 3) --------------------------------------- POT+DIJ: cpu time 5.3895: real time 5.4007 HAMIL1: cpu time 7.8615: real time 7.8806 LRDIAG: cpu time 4.0564: real time 4.0627 LRDIIS: cpu time 15.1550: real time 15.1916 LRDIAG: cpu time 4.0656: real time 4.0704 -------------------------------------------- LOOP: cpu time 36.5282: real time 36.6062 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 = -24.14795660 --------------------------------------------------- free energy TOTEN = -24.14795660 eV energy without entropy = -24.14795660 ----------------------------------------- Iteration 3( 4) --------------------------------------- POT+DIJ: cpu time 4.7178: real time 4.7227 HAMIL1: cpu time 7.5451: real time 7.5561 LRDIAG: cpu time 3.9526: real time 3.9582 LRDIIS: cpu time 15.1643: real time 15.2019 LRDIAG: cpu time 3.4704: real time 3.4748 -------------------------------------------- LOOP: cpu time 34.8504: real time 34.9139 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 = -24.14837003 --------------------------------------------------- free energy TOTEN = -24.14837003 eV energy without entropy = -24.14837003 ----------------------------------------- Iteration 3( 5) --------------------------------------- POT+DIJ: cpu time 4.6955: real time 4.7022 HAMIL1: cpu time 7.5432: real time 7.5576 LRDIAG: cpu time 3.9836: real time 3.9876 LRDIIS: cpu time 15.6531: real time 15.6877 LRDIAG: cpu time 3.6084: real time 3.6126 -------------------------------------------- LOOP: cpu time 35.4839: real time 35.5478 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 = -24.14840119 --------------------------------------------------- free energy TOTEN = -24.14840119 eV energy without entropy = -24.14840119 ----------------------------------------- Iteration 3( 6) --------------------------------------- POT+DIJ: cpu time 4.3901: real time 4.3985 HAMIL1: cpu time 8.0504: real time 8.0676 LRDIAG: cpu time 4.9215: real time 4.9287 LRDIIS: cpu time 16.0495: real time 16.0863 LRDIAG: cpu time 3.7003: real time 3.7027 -------------------------------------------- LOOP: cpu time 37.1120: real time 37.1839 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 = -24.14840278 --------------------------------------------------- free energy TOTEN = -24.14840278 eV energy without entropy = -24.14840278 ----------------------------------------- Iteration 3( 7) --------------------------------------- POT+DIJ: cpu time 4.6430: real time 4.6488 HAMIL1: cpu time 7.1841: real time 7.1952 LRDIAG: cpu time 3.1698: real time 3.1714 LRDIIS: cpu time 17.3510: real time 17.3878 LRDIAG: cpu time 3.6431: real time 3.6448 -------------------------------------------- LOOP: cpu time 35.9911: real time 36.0480 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 = -24.14840328 --------------------------------------------------- free energy TOTEN = -24.14840328 eV energy without entropy = -24.14840328 ----------------------------------------- Iteration 3( 8) --------------------------------------- POT+DIJ: cpu time 4.4431: real time 4.4542 HAMIL1: cpu time 6.5449: real time 6.5565 LRDIAG: cpu time 4.4630: real time 4.4691 LRDIIS: cpu time 16.2695: real time 16.3056 LRDIAG: cpu time 3.3566: real time 3.3607 -------------------------------------------- LOOP: cpu time 35.0774: real time 35.1464 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 = -24.14840434 --------------------------------------------------- free energy TOTEN = -24.14840434 eV energy without entropy = -24.14840434 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 3 : -0.009 -0.000 48.295 dielectric tensor component 3 : -0.001 -0.000 7.542 -------------------------------------------------------------------------------------------------------- HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects) ------------------------------------------------------ 7.261291 -0.000043 -0.001166 -0.000044 7.250273 -0.000030 -0.001169 -0.000009 7.541904 ------------------------------------------------------ -------------------------------------------------------------------------------------------------------- Linear response to external field, progress : Direction: 1 ----------------------------------------- Iteration 1( 1) --------------------------------------- POT+DIJ: cpu time 5.0727: real time 5.0837 HAMIL1: cpu time 6.6280: real time 6.6425 LRDIAG: cpu time 3.9498: real time 3.9543 LRDIIS: cpu time 16.7819: real time 16.8116 LRDIAG: cpu time 5.8649: real time 5.8716 -------------------------------------------- LOOP: cpu time 38.2977: real time 38.3641 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 = -22.50409524 --------------------------------------------------- free energy TOTEN = -22.50409524 eV energy without entropy = -22.50409524 ----------------------------------------- Iteration 1( 2) --------------------------------------- POT+DIJ: cpu time 4.8337: real time 4.8424 HAMIL1: cpu time 7.8159: real time 7.8291 LRDIAG: cpu time 3.6605: real time 3.6655 LRDIIS: cpu time 14.4028: real time 14.4277 LRDIAG: cpu time 4.7900: real time 4.7943 MIXING: cpu time 0.0537: real time 0.0537 -------------------------------------------- LOOP: cpu time 39.5325: real time 39.5922 Broyden mixing: rms(total) = 0.69680E+00 rms(broyden)= 0.69669E+00 rms(prec ) = 0.82158E+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 = -23.10257371 --------------------------------------------------- free energy TOTEN = -23.10257371 eV energy without entropy = -23.10257371 ----------------------------------------- Iteration 1( 3) --------------------------------------- POT+DIJ: cpu time 4.9623: real time 4.9708 HAMIL1: cpu time 6.5668: real time 6.5799 LRDIAG: cpu time 3.4720: real time 3.4752 LRDIIS: cpu time 14.4147: real time 14.4492 LRDIAG: cpu time 3.3024: real time 3.3059 MIXING: cpu time 0.0909: real time 0.0910 -------------------------------------------- LOOP: cpu time 36.6103: real time 36.6781 Broyden mixing: rms(total) = 0.41131E+00 rms(broyden)= 0.41130E+00 rms(prec ) = 0.47855E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3521 2.3521 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.44004530 -V(xc)+E(xc) XCENC = 0.25298433 PAW double counting = 1.97418791 -1.97203304 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.26396258 --------------------------------------------------- free energy TOTEN = -22.44886867 eV energy without entropy = -22.44886867 ----------------------------------------- Iteration 1( 4) --------------------------------------- POT+DIJ: cpu time 4.4748: real time 4.4831 HAMIL1: cpu time 7.0660: real time 7.0806 LRDIAG: cpu time 3.5433: real time 3.5489 LRDIIS: cpu time 14.8414: real time 14.8676 LRDIAG: cpu time 3.5534: real time 3.5546 MIXING: cpu time 0.0962: real time 0.0962 -------------------------------------------- LOOP: cpu time 37.0119: real time 37.0707 Broyden mixing: rms(total) = 0.64788E-01 rms(broyden)= 0.64785E-01 rms(prec ) = 0.73572E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1701 1.9496 2.3906 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.32535343 -V(xc)+E(xc) XCENC = 1.41370643 PAW double counting = 10.56113443 -10.54787042 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.45885905 --------------------------------------------------- free energy TOTEN = -22.35724204 eV energy without entropy = -22.35724204 ----------------------------------------- Iteration 1( 5) --------------------------------------- POT+DIJ: cpu time 5.7976: real time 5.8042 HAMIL1: cpu time 7.9846: real time 7.9944 LRDIAG: cpu time 3.1890: real time 3.1919 LRDIIS: cpu time 15.0187: real time 15.0492 LRDIAG: cpu time 3.4340: real time 3.4375 MIXING: cpu time 0.0583: real time 0.0583 -------------------------------------------- LOOP: cpu time 37.3602: real time 37.4152 Broyden mixing: rms(total) = 0.10089E-01 rms(broyden)= 0.10088E-01 rms(prec ) = 0.11222E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9862 1.3858 2.4528 2.1200 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.40980865 -V(xc)+E(xc) XCENC = 1.54600503 PAW double counting = 10.58717765 -10.57178067 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.54418932 --------------------------------------------------- free energy TOTEN = -22.39259596 eV energy without entropy = -22.39259596 ----------------------------------------- Iteration 1( 6) --------------------------------------- POT+DIJ: cpu time 5.7230: real time 5.7349 HAMIL1: cpu time 6.1264: real time 6.1356 LRDIAG: cpu time 3.6052: real time 3.6102 LRDIIS: cpu time 15.0050: real time 15.0406 LRDIAG: cpu time 3.2817: real time 3.2855 MIXING: cpu time 0.0641: real time 0.0644 -------------------------------------------- LOOP: cpu time 36.6478: real time 36.7185 Broyden mixing: rms(total) = 0.37482E-02 rms(broyden)= 0.37478E-02 rms(prec ) = 0.40508E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9307 1.0855 2.4759 2.4759 1.6855 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42173921 -V(xc)+E(xc) XCENC = 1.56398103 PAW double counting = 10.36824114 -10.35277967 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.55681138 --------------------------------------------------- free energy TOTEN = -22.39910809 eV energy without entropy = -22.39910809 ----------------------------------------- Iteration 1( 7) --------------------------------------- POT+DIJ: cpu time 4.1068: real time 4.1152 HAMIL1: cpu time 6.7642: real time 6.7799 LRDIAG: cpu time 3.9147: real time 3.9204 LRDIIS: cpu time 15.5337: real time 15.5670 LRDIAG: cpu time 3.6475: real time 3.6522 MIXING: cpu time 0.1100: real time 0.1101 -------------------------------------------- LOOP: cpu time 38.1702: real time 38.2428 Broyden mixing: rms(total) = 0.12446E-02 rms(broyden)= 0.12444E-02 rms(prec ) = 0.14270E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8931 2.8150 2.4262 1.9654 0.9584 1.3007 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42460172 -V(xc)+E(xc) XCENC = 1.56841760 PAW double counting = 10.23274341 -10.21734800 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.56060634 --------------------------------------------------- free energy TOTEN = -22.40139504 eV energy without entropy = -22.40139504 ----------------------------------------- Iteration 1( 8) --------------------------------------- POT+DIJ: cpu time 5.3131: real time 5.3504 HAMIL1: cpu time 9.2940: real time 9.3169 LRDIAG: cpu time 4.7953: real time 4.8024 LRDIIS: cpu time 16.3652: real time 16.3957 LRDIAG: cpu time 3.3284: real time 3.3311 MIXING: cpu time 0.0508: real time 0.0509 -------------------------------------------- LOOP: cpu time 42.0638: real time 42.1679 Broyden mixing: rms(total) = 0.13986E-03 rms(broyden)= 0.13978E-03 rms(prec ) = 0.16054E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7624 2.8607 2.4449 1.9485 1.2843 1.0181 1.0181 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42873062 -V(xc)+E(xc) XCENC = 1.57165445 PAW double counting = 10.18597031 -10.17060072 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.56079161 --------------------------------------------------- free energy TOTEN = -22.40249820 eV energy without entropy = -22.40249820 ----------------------------------------- Iteration 1( 9) --------------------------------------- POT+DIJ: cpu time 4.5494: real time 4.5576 HAMIL1: cpu time 7.8168: real time 7.8342 LRDIAG: cpu time 3.9551: real time 3.9594 LRDIIS: cpu time 16.2089: real time 16.2425 LRDIAG: cpu time 4.2620: real time 4.2669 MIXING: cpu time 0.0548: real time 0.0550 -------------------------------------------- LOOP: cpu time 39.7961: real time 39.8678 Broyden mixing: rms(total) = 0.81773E-04 rms(broyden)= 0.81766E-04 rms(prec ) = 0.87540E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7934 2.8420 2.4039 2.1606 1.8547 1.1889 1.1656 0.9380 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42855650 -V(xc)+E(xc) XCENC = 1.57166726 PAW double counting = 10.18318261 -10.16781222 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.56104086 --------------------------------------------------- free energy TOTEN = -22.40255972 eV energy without entropy = -22.40255972 ----------------------------------------- Iteration 1( 10) --------------------------------------- POT+DIJ: cpu time 4.2428: real time 4.2513 HAMIL1: cpu time 6.1354: real time 6.1482 LRDIAG: cpu time 4.1118: real time 4.1157 LRDIIS: cpu time 17.0105: real time 17.0422 LRDIAG: cpu time 3.1065: real time 3.1085 MIXING: cpu time 0.0488: real time 0.0489 -------------------------------------------- LOOP: cpu time 36.5122: real time 36.5729 Broyden mixing: rms(total) = 0.21693E-04 rms(broyden)= 0.21692E-04 rms(prec ) = 0.25263E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7772 2.9159 2.5606 2.3919 1.9844 1.2610 1.0719 1.0159 1.0159 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42865691 -V(xc)+E(xc) XCENC = 1.57171251 PAW double counting = 10.18661616 -10.17124198 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.56099573 --------------------------------------------------- free energy TOTEN = -22.40256595 eV energy without entropy = -22.40256595 ----------------------------------------- Iteration 1( 11) --------------------------------------- POT+DIJ: cpu time 4.3762: real time 4.3852 HAMIL1: cpu time 8.0047: real time 8.0170 LRDIAG: cpu time 4.6369: real time 4.6422 LRDIIS: cpu time 19.1833: real time 19.2208 LRDIAG: cpu time 3.8702: real time 3.8723 MIXING: cpu time 0.0511: real time 0.0513 -------------------------------------------- LOOP: cpu time 43.4441: real time 43.5133 Broyden mixing: rms(total) = 0.83786E-05 rms(broyden)= 0.83781E-05 rms(prec ) = 0.97841E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7772 2.8584 2.6841 2.4307 1.8966 1.8966 1.2505 1.1147 0.9360 0.9267 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42859490 -V(xc)+E(xc) XCENC = 1.57170393 PAW double counting = 10.18667146 -10.17129667 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.56105944 --------------------------------------------------- free energy TOTEN = -22.40257562 eV energy without entropy = -22.40257562 ----------------------------------------- Iteration 1( 12) --------------------------------------- POT+DIJ: cpu time 4.2540: real time 4.2621 HAMIL1: cpu time 6.8174: real time 6.8315 LRDIAG: cpu time 4.4386: real time 4.4435 LRDIIS: cpu time 18.6441: real time 18.6794 LRDIAG: cpu time 4.2562: real time 4.2585 MIXING: cpu time 0.0592: real time 0.0593 -------------------------------------------- LOOP: cpu time 41.4844: real time 41.5515 Broyden mixing: rms(total) = 0.27061E-05 rms(broyden)= 0.27055E-05 rms(prec ) = 0.31813E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7308 2.9279 2.7192 2.4433 2.1388 1.9241 1.1724 1.1724 0.9734 0.9734 0.8634 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42860967 -V(xc)+E(xc) XCENC = 1.57170516 PAW double counting = 10.18691495 -10.17154031 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.56104475 --------------------------------------------------- free energy TOTEN = -22.40257462 eV energy without entropy = -22.40257462 ----------------------------------------- Iteration 1( 13) --------------------------------------- POT+DIJ: cpu time 4.3043: real time 4.3115 HAMIL1: cpu time 7.8978: real time 7.9080 LRDIAG: cpu time 4.3451: real time 4.3476 LRDIIS: cpu time 18.8936: real time 18.9183 LRDIAG: cpu time 3.2551: real time 3.2567 MIXING: cpu time 0.1126: real time 0.1128 -------------------------------------------- LOOP: cpu time 42.2731: real time 42.3212 Broyden mixing: rms(total) = 0.10350E-05 rms(broyden)= 0.10346E-05 rms(prec ) = 0.12359E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6683 2.9401 2.6946 2.4253 2.1936 1.9305 1.2106 1.2106 0.9529 1.0258 1.0258 0.7418 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42860800 -V(xc)+E(xc) XCENC = 1.57170656 PAW double counting = 10.18700004 -10.17162530 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.56104857 --------------------------------------------------- free energy TOTEN = -22.40257528 eV energy without entropy = -22.40257528 ----------------------------------------- Iteration 1( 14) --------------------------------------- POT+DIJ: cpu time 4.6137: real time 4.6220 HAMIL1: cpu time 7.6658: real time 7.6768 LRDIAG: cpu time 3.5516: real time 3.5535 LRDIIS: cpu time 20.0217: real time 20.0621 LRDIAG: cpu time 3.3814: real time 3.3846 MIXING: cpu time 0.0717: real time 0.0720 -------------------------------------------- LOOP: cpu time 42.3082: real time 42.3772 Broyden mixing: rms(total) = 0.43793E-06 rms(broyden)= 0.43775E-06 rms(prec ) = 0.46945E-06 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6258 2.9387 2.7104 2.4339 2.2530 1.9393 1.3882 1.2743 1.0555 1.0555 0.9421 0.8399 0.6790 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42860835 -V(xc)+E(xc) XCENC = 1.57170651 PAW double counting = 10.18699153 -10.17161684 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.56104827 --------------------------------------------------- free energy TOTEN = -22.40257542 eV energy without entropy = -22.40257542 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 1 : 44.405 -0.000 -0.006 dielectric tensor component 1 : 7.015 -0.000 -0.001 -------------------------------------------------------------------------------------------------------- FORLOC: cpu time 0.0155: real time 0.0155 FORNL : cpu time 5.8452: real time 5.8476 STRESS: cpu time 14.2811: real time 14.2998 FORCOR: cpu time 0.0415: real time 0.0415 OFIELD: cpu time 0.0064: real time 0.0064 FORLOC: cpu time 0.0183: real time 0.0183 FORNL : cpu time 5.8195: real time 5.8222 STRESS: cpu time 13.6855: real time 13.7118 FORCOR: cpu time 0.0406: real time 0.0407 OFIELD: cpu time 0.0101: real time 0.0102 FORNLD: cpu time 872.9230: real time 874.5477 PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst) ----------------------------------------------------------------------------- -0.40240 0.00001 48.68136 ( 0.00418 0.00000 1.91177) 0.00001 0.19494 -0.00034 ( 0.00000 0.00596 -0.00000) 48.68131 -0.00031 0.16815 ( 1.91177 -0.00000 0.00374) PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2) ----------------------------------------------------------------------------- -0.00483 0.00000 0.58386 0.00000 0.00234 -0.00000 0.58386 -0.00000 0.00202 POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic) ----------------------------------------------------------------------------------------- 1.55144 0.89144 2.52649 2.67437 -0.00277 -0.01221 ( 0.21286 4.00000) 1.55144 4.45721 7.58139 2.67431 0.00278 -0.01225 ( 0.21286 4.00000) 12.34447 0.00000 10.10826 2.68210 0.00340 0.00917 ( 0.21281 4.00000) 12.34447 0.00000 5.05336 2.68200 -0.00343 0.00918 ( 0.21281 4.00000) 0.00741 3.56576 2.52649 2.67440 -0.00279 -0.01222 ( 0.21286 4.00000) 0.00741 1.78289 7.58139 2.67439 0.00276 -0.01215 ( 0.21286 4.00000) 1.53629 2.67433 10.10826 2.68207 0.00347 0.00924 ( 0.21281 4.00000) 1.53629 2.67433 5.05336 2.68213 -0.00348 0.00920 ( 0.21281 4.00000) 1.55144 6.24009 2.52649 2.67429 -0.00268 -0.01219 ( 0.21286 4.00000) 1.55144 9.80586 7.58139 2.67441 0.00280 -0.01212 ( 0.21286 4.00000) 12.34447 5.34865 10.10826 2.68206 0.00345 0.00924 ( 0.21281 4.00000) 12.34447 5.34865 5.05336 2.68221 -0.00344 0.00925 ( 0.21281 4.00000) 0.00741 8.91441 2.52649 2.67432 -0.00275 -0.01221 ( 0.21286 4.00000) 0.00741 7.13154 7.58139 2.67433 0.00279 -0.01226 ( 0.21286 4.00000) 1.53629 8.02298 10.10826 2.68212 0.00341 0.00922 ( 0.21281 4.00000) 1.53629 8.02298 5.05336 2.68201 -0.00345 0.00919 ( 0.21281 4.00000) 4.63949 0.89144 2.52649 2.67434 -0.00269 -0.01223 ( 0.21286 4.00000) 4.63949 4.45721 7.58139 2.67441 0.00266 -0.01220 ( 0.21286 4.00000) 3.08032 0.00000 10.10826 2.68206 0.00351 0.00923 ( 0.21281 4.00000) 3.08032 0.00000 5.05336 2.68218 -0.00344 0.00919 ( 0.21281 4.00000) 3.09546 3.56576 2.52649 2.67434 -0.00273 -0.01220 ( 0.21286 4.00000) 3.09546 1.78289 7.58139 2.67434 0.00273 -0.01225 ( 0.21286 4.00000) 4.62434 2.67433 10.10826 2.68214 0.00339 0.00921 ( 0.21281 4.00000) 4.62434 2.67433 5.05336 2.68205 -0.00347 0.00924 ( 0.21281 4.00000) 4.63949 6.24009 2.52649 2.67442 -0.00272 -0.01222 ( 0.21286 4.00000) 4.63949 9.80586 7.58139 2.67434 0.00277 -0.01225 ( 0.21286 4.00000) 3.08032 5.34865 10.10826 2.68214 0.00346 0.00921 ( 0.21281 4.00000) 3.08032 5.34865 5.05336 2.68201 -0.00344 0.00921 ( 0.21281 4.00000) 3.09546 8.91441 2.52649 2.67441 -0.00276 -0.01221 ( 0.21286 4.00000) 3.09546 7.13154 7.58139 2.67442 0.00270 -0.01218 ( 0.21286 4.00000) 4.62434 8.02298 10.10826 2.68209 0.00352 0.00925 ( 0.21281 4.00000) 4.62434 8.02298 5.05336 2.68216 -0.00347 0.00919 ( 0.21281 4.00000) 7.72754 0.89144 2.52649 2.67431 -0.00275 -0.01224 ( 0.21286 4.00000) 7.72754 4.45721 7.58139 2.67431 0.00277 -0.01223 ( 0.21286 4.00000) 6.16837 0.00000 10.10826 2.68213 0.00343 0.00918 ( 0.21281 4.00000) 6.16837 0.00000 5.05336 2.68202 -0.00342 0.00925 ( 0.21281 4.00000) 6.18351 3.56576 2.52649 2.67442 -0.00272 -0.01223 ( 0.21286 4.00000) 6.18351 1.78289 7.58139 2.67442 0.00267 -0.01218 ( 0.21286 4.00000) 7.71239 2.67433 10.10826 2.68205 0.00346 0.00925 ( 0.21281 4.00000) 7.71239 2.67433 5.05336 2.68215 -0.00350 0.00922 ( 0.21281 4.00000) 7.72754 6.24009 2.52649 2.67433 -0.00267 -0.01217 ( 0.21286 4.00000) 7.72754 9.80586 7.58139 2.67440 0.00270 -0.01220 ( 0.21286 4.00000) 6.16837 5.34865 10.10826 2.68207 0.00346 0.00923 ( 0.21281 4.00000) 6.16837 5.34865 5.05336 2.68222 -0.00347 0.00920 ( 0.21281 4.00000) 6.18351 8.91441 2.52649 2.67434 -0.00269 -0.01220 ( 0.21286 4.00000) 6.18351 7.13154 7.58139 2.67436 0.00279 -0.01223 ( 0.21286 4.00000) 7.71239 8.02298 10.10826 2.68213 0.00343 0.00918 ( 0.21281 4.00000) 7.71239 8.02298 5.05336 2.68200 -0.00341 0.00922 ( 0.21281 4.00000) 10.81559 0.89144 2.52649 2.67438 -0.00273 -0.01223 ( 0.21286 4.00000) 10.81559 4.45721 7.58139 2.67438 0.00270 -0.01220 ( 0.21286 4.00000) 9.25642 0.00000 10.10826 2.68205 0.00344 0.00929 ( 0.21281 4.00000) 9.25642 0.00000 5.05336 2.68220 -0.00347 0.00925 ( 0.21281 4.00000) 9.27156 3.56576 2.52649 2.67436 -0.00272 -0.01214 ( 0.21286 4.00000) 9.27156 1.78289 7.58139 2.67436 0.00275 -0.01225 ( 0.21286 4.00000) 10.80044 2.67433 10.10826 2.68212 0.00342 0.00915 ( 0.21281 4.00000) 10.80044 2.67433 5.05336 2.68204 -0.00342 0.00917 ( 0.21281 4.00000) 10.81559 6.24009 2.52649 2.67432 -0.00272 -0.01225 ( 0.21286 4.00000) 10.81559 9.80586 7.58139 2.67436 0.00275 -0.01223 ( 0.21286 4.00000) 9.25642 5.34865 10.10826 2.68215 0.00346 0.00918 ( 0.21281 4.00000) 9.25642 5.34865 5.05336 2.68202 -0.00343 0.00921 ( 0.21281 4.00000) 9.27156 8.91441 2.52649 2.67435 -0.00275 -0.01225 ( 0.21286 4.00000) 9.27156 7.13154 7.58139 2.67440 0.00273 -0.01216 ( 0.21286 4.00000) 10.80044 8.02298 10.10826 2.68206 0.00349 0.00928 ( 0.21281 4.00000) 10.80044 8.02298 5.05336 2.68224 -0.00341 0.00926 ( 0.21281 4.00000) 1.56402 0.89144 4.42750 -2.69888 -0.00082 -0.00524 ( -0.08975 4.00000) 1.56402 4.45721 9.48240 -2.69896 0.00077 -0.00522 ( -0.08975 4.00000) 12.33294 0.00000 1.89353 -2.65444 0.00637 0.00824 ( -0.08959 4.00000) 12.33294 0.00000 6.94843 -2.65430 -0.00618 0.00817 ( -0.08959 4.00000) 0.02000 3.56576 4.42750 -2.69900 -0.00084 -0.00516 ( -0.08975 4.00000) 0.02000 1.78289 9.48240 -2.69916 0.00105 -0.00520 ( -0.08975 4.00000) 1.52477 2.67433 1.89353 -2.65446 0.00635 0.00817 ( -0.08959 4.00000) 1.52477 2.67433 6.94843 -2.65438 -0.00639 0.00817 ( -0.08959 4.00000) 1.56402 6.24009 4.42750 -2.69895 -0.00102 -0.00514 ( -0.08975 4.00000) 1.56402 9.80586 9.48240 -2.69906 0.00101 -0.00518 ( -0.08975 4.00000) 12.33294 5.34865 1.89353 -2.65438 0.00635 0.00810 ( -0.08959 4.00000) 12.33294 5.34865 6.94843 -2.65433 -0.00629 0.00808 ( -0.08959 4.00000) 0.02000 8.91441 4.42750 -2.69891 -0.00107 -0.00515 ( -0.08975 4.00000) 0.02000 7.13154 9.48240 -2.69892 0.00084 -0.00516 ( -0.08975 4.00000) 1.52477 8.02298 1.89353 -2.65436 0.00630 0.00806 ( -0.08959 4.00000) 1.52477 8.02298 6.94843 -2.65437 -0.00616 0.00821 ( -0.08959 4.00000) 4.65207 0.89144 4.42750 -2.69894 -0.00104 -0.00502 ( -0.08975 4.00000) 4.65207 4.45721 9.48240 -2.69897 0.00089 -0.00511 ( -0.08975 4.00000) 3.06879 0.00000 1.89353 -2.65446 0.00645 0.00821 ( -0.08959 4.00000) 3.06879 0.00000 6.94843 -2.65424 -0.00627 0.00817 ( -0.08959 4.00000) 3.10805 3.56576 4.42750 -2.69890 -0.00099 -0.00511 ( -0.08975 4.00000) 3.10805 1.78289 9.48240 -2.69900 0.00084 -0.00521 ( -0.08975 4.00000) 4.61282 2.67433 1.89353 -2.65434 0.00620 0.00814 ( -0.08959 4.00000) 4.61282 2.67433 6.94843 -2.65441 -0.00600 0.00810 ( -0.08959 4.00000) 4.65207 6.24009 4.42750 -2.69890 -0.00080 -0.00528 ( -0.08975 4.00000) 4.65207 9.80586 9.48240 -2.69901 0.00087 -0.00520 ( -0.08975 4.00000) 3.06879 5.34865 1.89353 -2.65441 0.00623 0.00818 ( -0.08959 4.00000) 3.06879 5.34865 6.94843 -2.65441 -0.00615 0.00805 ( -0.08959 4.00000) 3.10805 8.91441 4.42750 -2.69885 -0.00086 -0.00528 ( -0.08975 4.00000) 3.10805 7.13154 9.48240 -2.69909 0.00086 -0.00509 ( -0.08975 4.00000) 4.61282 8.02298 1.89353 -2.65451 0.00642 0.00814 ( -0.08959 4.00000) 4.61282 8.02298 6.94843 -2.65434 -0.00634 0.00821 ( -0.08959 4.00000) 7.74012 0.89144 4.42750 -2.69905 -0.00077 -0.00520 ( -0.08975 4.00000) 7.74012 4.45721 9.48240 -2.69903 0.00091 -0.00525 ( -0.08975 4.00000) 6.15684 0.00000 1.89353 -2.65432 0.00624 0.00826 ( -0.08959 4.00000) 6.15684 0.00000 6.94843 -2.65438 -0.00614 0.00809 ( -0.08959 4.00000) 6.19610 3.56576 4.42750 -2.69895 -0.00070 -0.00528 ( -0.08975 4.00000) 6.19610 1.78289 9.48240 -2.69901 0.00097 -0.00507 ( -0.08975 4.00000) 7.70087 2.67433 1.89353 -2.65451 0.00639 0.00820 ( -0.08959 4.00000) 7.70087 2.67433 6.94843 -2.65434 -0.00637 0.00822 ( -0.08959 4.00000) 7.74012 6.24009 4.42750 -2.69885 -0.00111 -0.00500 ( -0.08975 4.00000) 7.74012 9.80586 9.48240 -2.69902 0.00088 -0.00515 ( -0.08975 4.00000) 6.15684 5.34865 1.89353 -2.65446 0.00639 0.00816 ( -0.08959 4.00000) 6.15684 5.34865 6.94843 -2.65428 -0.00630 0.00825 ( -0.08959 4.00000) 6.19610 8.91441 4.42750 -2.69882 -0.00114 -0.00504 ( -0.08975 4.00000) 6.19610 7.13154 9.48240 -2.69901 0.00093 -0.00517 ( -0.08975 4.00000) 7.70087 8.02298 1.89353 -2.65434 0.00633 0.00821 ( -0.08959 4.00000) 7.70087 8.02298 6.94843 -2.65438 -0.00609 0.00824 ( -0.08959 4.00000) 10.82817 0.89144 4.42750 -2.69881 -0.00111 -0.00513 ( -0.08975 4.00000) 10.82817 4.45721 9.48240 -2.69905 0.00099 -0.00511 ( -0.08975 4.00000) 9.24489 0.00000 1.89353 -2.65438 0.00632 0.00809 ( -0.08959 4.00000) 9.24489 0.00000 6.94843 -2.65433 -0.00625 0.00809 ( -0.08959 4.00000) 9.28415 3.56576 4.42750 -2.69877 -0.00111 -0.00501 ( -0.08975 4.00000) 9.28415 1.78289 9.48240 -2.69900 0.00087 -0.00524 ( -0.08975 4.00000) 10.78892 2.67433 1.89353 -2.65445 0.00634 0.00830 ( -0.08959 4.00000) 10.78892 2.67433 6.94843 -2.65438 -0.00612 0.00824 ( -0.08959 4.00000) 10.82817 6.24009 4.42750 -2.69900 -0.00081 -0.00520 ( -0.08975 4.00000) 10.82817 9.80586 9.48240 -2.69896 0.00088 -0.00508 ( -0.08975 4.00000) 9.24489 5.34865 1.89353 -2.65439 0.00639 0.00834 ( -0.08959 4.00000) 9.24489 5.34865 6.94843 -2.65439 -0.00609 0.00815 ( -0.08959 4.00000) 9.28415 8.91441 4.42750 -2.69907 -0.00072 -0.00528 ( -0.08975 4.00000) 9.28415 7.13154 9.48240 -2.69902 0.00094 -0.00515 ( -0.08975 4.00000) 10.78892 8.02298 1.89353 -2.65435 0.00627 0.00808 ( -0.08959 4.00000) 10.78892 8.02298 6.94843 -2.65432 -0.00625 0.00813 ( -0.08959 4.00000) ----------------------------------------------------------------------------------------- total drift (improves with k-points): 0.09981 0.00181 0.00054 -------------------------------------------------------------------------------------------------------- Linear response to external field, progress : Direction: 2 ----------------------------------------- Iteration 2( 1) --------------------------------------- POT+DIJ: cpu time 6.1210: real time 6.1299 HAMIL1: cpu time 6.9493: real time 6.9667 LRDIAG: cpu time 5.2022: real time 5.2116 LRDIIS: cpu time 15.6049: real time 15.6346 LRDIAG: cpu time 4.6839: real time 4.6884 -------------------------------------------- LOOP: cpu time 38.5616: real time 38.6314 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 = -22.47547098 --------------------------------------------------- free energy TOTEN = -22.47547098 eV energy without entropy = -22.47547098 ----------------------------------------- Iteration 2( 2) --------------------------------------- POT+DIJ: cpu time 4.1865: real time 4.1929 HAMIL1: cpu time 6.6926: real time 6.7064 LRDIAG: cpu time 3.4497: real time 3.4539 LRDIIS: cpu time 14.2975: real time 14.3354 LRDIAG: cpu time 5.0451: real time 5.0519 MIXING: cpu time 0.0565: real time 0.0566 -------------------------------------------- LOOP: cpu time 37.7016: real time 37.7765 Broyden mixing: rms(total) = 0.69585E+00 rms(broyden)= 0.69555E+00 rms(prec ) = 0.82009E+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 = -23.06214104 --------------------------------------------------- free energy TOTEN = -23.06214104 eV energy without entropy = -23.06214104 ----------------------------------------- Iteration 2( 3) --------------------------------------- POT+DIJ: cpu time 4.9660: real time 4.9737 HAMIL1: cpu time 5.7295: real time 5.7393 LRDIAG: cpu time 3.6330: real time 3.6386 LRDIIS: cpu time 14.4610: real time 14.4970 LRDIAG: cpu time 3.4740: real time 3.4786 MIXING: cpu time 0.0487: real time 0.0489 -------------------------------------------- LOOP: cpu time 35.8922: real time 35.9609 Broyden mixing: rms(total) = 0.41080E+00 rms(broyden)= 0.41079E+00 rms(prec ) = 0.47801E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3588 2.3588 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.43836207 -V(xc)+E(xc) XCENC = 0.25263486 PAW double counting = 1.95181425 -1.94965379 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.22817251 --------------------------------------------------- free energy TOTEN = -22.41173926 eV energy without entropy = -22.41173926 ----------------------------------------- Iteration 2( 4) --------------------------------------- POT+DIJ: cpu time 4.5058: real time 4.5142 HAMIL1: cpu time 7.2066: real time 7.2220 LRDIAG: cpu time 3.6517: real time 3.6567 LRDIIS: cpu time 14.9264: real time 14.9617 LRDIAG: cpu time 2.7660: real time 2.7688 MIXING: cpu time 0.0619: real time 0.0621 -------------------------------------------- LOOP: cpu time 35.8264: real time 35.8979 Broyden mixing: rms(total) = 0.64043E-01 rms(broyden)= 0.64037E-01 rms(prec ) = 0.72749E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.2189 2.0587 2.3791 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.32976662 -V(xc)+E(xc) XCENC = 1.41704567 PAW double counting = 10.44837807 -10.43504566 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.42206781 --------------------------------------------------- free energy TOTEN = -22.32145634 eV energy without entropy = -22.32145634 ----------------------------------------- Iteration 2( 5) --------------------------------------- POT+DIJ: cpu time 4.0916: real time 4.1014 HAMIL1: cpu time 6.6079: real time 6.6223 LRDIAG: cpu time 3.5299: real time 3.5366 LRDIIS: cpu time 15.0220: real time 15.0587 LRDIAG: cpu time 3.9787: real time 3.9840 MIXING: cpu time 0.0571: real time 0.0573 -------------------------------------------- LOOP: cpu time 36.5970: real time 36.6745 Broyden mixing: rms(total) = 0.76742E-02 rms(broyden)= 0.76724E-02 rms(prec ) = 0.83785E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0144 1.4748 2.4680 2.1005 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.40586872 -V(xc)+E(xc) XCENC = 1.54829337 PAW double counting = 10.35276864 -10.33727726 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.51520592 --------------------------------------------------- free energy TOTEN = -22.35728989 eV energy without entropy = -22.35728989 ----------------------------------------- Iteration 2( 6) --------------------------------------- POT+DIJ: cpu time 4.0298: real time 4.0362 HAMIL1: cpu time 6.7846: real time 6.7938 LRDIAG: cpu time 3.9189: real time 3.9214 LRDIIS: cpu time 15.3932: real time 15.4247 LRDIAG: cpu time 3.3304: real time 3.3349 MIXING: cpu time 0.0640: real time 0.0641 -------------------------------------------- LOOP: cpu time 36.4190: real time 36.4780 Broyden mixing: rms(total) = 0.37184E-02 rms(broyden)= 0.37178E-02 rms(prec ) = 0.39948E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1095 1.0505 3.0158 1.8666 2.5051 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41814704 -V(xc)+E(xc) XCENC = 1.56194255 PAW double counting = 10.14870627 -10.13325593 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52161092 --------------------------------------------------- free energy TOTEN = -22.36236506 eV energy without entropy = -22.36236506 ----------------------------------------- Iteration 2( 7) --------------------------------------- POT+DIJ: cpu time 4.0895: real time 4.0987 HAMIL1: cpu time 6.9113: real time 6.9211 LRDIAG: cpu time 3.7933: real time 3.7984 LRDIIS: cpu time 16.2757: real time 16.3367 LRDIAG: cpu time 3.4931: real time 3.4964 MIXING: cpu time 0.0659: real time 0.0661 -------------------------------------------- LOOP: cpu time 37.6374: real time 37.7306 Broyden mixing: rms(total) = 0.75640E-03 rms(broyden)= 0.75616E-03 rms(prec ) = 0.89377E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8668 2.8291 2.4335 1.9784 0.9359 1.1572 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42161138 -V(xc)+E(xc) XCENC = 1.56841064 PAW double counting = 9.94751282 -9.93215829 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52795841 --------------------------------------------------- free energy TOTEN = -22.36580462 eV energy without entropy = -22.36580462 ----------------------------------------- Iteration 2( 8) --------------------------------------- POT+DIJ: cpu time 4.9921: real time 5.0008 HAMIL1: cpu time 7.1778: real time 7.1884 LRDIAG: cpu time 4.0413: real time 4.0456 LRDIIS: cpu time 16.1643: real time 16.2101 LRDIAG: cpu time 3.7067: real time 3.7112 MIXING: cpu time 0.0780: real time 0.0782 -------------------------------------------- LOOP: cpu time 39.3462: real time 39.4251 Broyden mixing: rms(total) = 0.20790E-03 rms(broyden)= 0.20778E-03 rms(prec ) = 0.24300E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8691 2.9036 2.4551 1.9496 1.9496 0.9784 0.9784 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42432213 -V(xc)+E(xc) XCENC = 1.56916090 PAW double counting = 9.97226060 -9.95689759 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52586595 --------------------------------------------------- free energy TOTEN = -22.36566418 eV energy without entropy = -22.36566418 ----------------------------------------- Iteration 2( 9) --------------------------------------- POT+DIJ: cpu time 5.3771: real time 5.3862 HAMIL1: cpu time 7.7678: real time 7.7816 LRDIAG: cpu time 4.6410: real time 4.6455 LRDIIS: cpu time 16.5441: real time 16.5777 LRDIAG: cpu time 4.5169: real time 4.5205 MIXING: cpu time 0.0460: real time 0.0461 -------------------------------------------- LOOP: cpu time 42.1904: real time 42.2590 Broyden mixing: rms(total) = 0.50242E-04 rms(broyden)= 0.50219E-04 rms(prec ) = 0.54994E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8243 2.8857 2.4975 2.3304 1.9149 1.1906 1.0204 0.9305 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42389110 -V(xc)+E(xc) XCENC = 1.56913289 PAW double counting = 9.97317511 -9.95780342 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52634483 --------------------------------------------------- free energy TOTEN = -22.36573136 eV energy without entropy = -22.36573136 ----------------------------------------- Iteration 2( 10) --------------------------------------- POT+DIJ: cpu time 4.5897: real time 4.5954 HAMIL1: cpu time 7.2272: real time 7.2446 LRDIAG: cpu time 4.0360: real time 4.0424 LRDIIS: cpu time 17.6527: real time 17.6960 LRDIAG: cpu time 3.9305: real time 3.9345 MIXING: cpu time 0.0746: real time 0.0747 -------------------------------------------- LOOP: cpu time 41.3571: real time 41.4416 Broyden mixing: rms(total) = 0.19408E-04 rms(broyden)= 0.19404E-04 rms(prec ) = 0.21118E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8337 2.9112 2.5874 2.4585 2.0291 1.7176 1.0449 0.9605 0.9605 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42390050 -V(xc)+E(xc) XCENC = 1.56911575 PAW double counting = 9.97415915 -9.95878686 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52632294 --------------------------------------------------- free energy TOTEN = -22.36573539 eV energy without entropy = -22.36573539 ----------------------------------------- Iteration 2( 11) --------------------------------------- POT+DIJ: cpu time 4.5635: real time 4.5705 HAMIL1: cpu time 6.9965: real time 7.0089 LRDIAG: cpu time 4.6738: real time 4.6791 LRDIIS: cpu time 19.2603: real time 19.2981 LRDIAG: cpu time 3.6774: real time 3.6815 MIXING: cpu time 0.0383: real time 0.0382 -------------------------------------------- LOOP: cpu time 42.4772: real time 42.5467 Broyden mixing: rms(total) = 0.75989E-05 rms(broyden)= 0.75979E-05 rms(prec ) = 0.91078E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7928 2.9180 2.7356 2.4468 2.1142 1.9084 1.1351 1.0369 0.9625 0.8776 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42388290 -V(xc)+E(xc) XCENC = 1.56912138 PAW double counting = 9.97512451 -9.95975106 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52634984 --------------------------------------------------- free energy TOTEN = -22.36573792 eV energy without entropy = -22.36573792 ----------------------------------------- Iteration 2( 12) --------------------------------------- POT+DIJ: cpu time 5.0462: real time 5.0517 HAMIL1: cpu time 8.0673: real time 8.0825 LRDIAG: cpu time 4.1221: real time 4.1275 LRDIIS: cpu time 19.2829: real time 19.3250 LRDIAG: cpu time 4.2648: real time 4.2705 MIXING: cpu time 0.0442: real time 0.0444 -------------------------------------------- LOOP: cpu time 44.1829: real time 44.2627 Broyden mixing: rms(total) = 0.13363E-05 rms(broyden)= 0.13350E-05 rms(prec ) = 0.14655E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7283 2.9269 2.6928 2.4445 2.1648 1.8958 1.1664 1.1664 0.9425 0.9425 0.9408 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42388974 -V(xc)+E(xc) XCENC = 1.56912053 PAW double counting = 9.97515953 -9.95978632 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52634221 --------------------------------------------------- free energy TOTEN = -22.36573821 eV energy without entropy = -22.36573821 ----------------------------------------- Iteration 2( 13) --------------------------------------- POT+DIJ: cpu time 4.5737: real time 4.5802 HAMIL1: cpu time 7.0905: real time 7.1069 LRDIAG: cpu time 4.0378: real time 4.0440 LRDIIS: cpu time 20.0683: real time 20.1207 LRDIAG: cpu time 4.0932: real time 4.0971 MIXING: cpu time 0.0748: real time 0.0749 -------------------------------------------- LOOP: cpu time 43.7263: real time 43.8158 Broyden mixing: rms(total) = 0.11383E-05 rms(broyden)= 0.11382E-05 rms(prec ) = 0.13218E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6880 2.9329 2.7072 2.4381 2.2286 1.8956 1.5062 1.1875 0.9855 0.9855 0.9515 0.7492 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42389062 -V(xc)+E(xc) XCENC = 1.56912121 PAW double counting = 9.97516227 -9.95978908 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52634217 --------------------------------------------------- free energy TOTEN = -22.36573839 eV energy without entropy = -22.36573839 ----------------------------------------- Iteration 2( 14) --------------------------------------- POT+DIJ: cpu time 4.3397: real time 4.3457 HAMIL1: cpu time 7.0445: real time 7.0562 LRDIAG: cpu time 3.4344: real time 3.4369 LRDIIS: cpu time 20.4934: real time 20.5375 LRDIAG: cpu time 3.1583: real time 3.1600 MIXING: cpu time 0.0803: real time 0.0805 -------------------------------------------- LOOP: cpu time 41.8061: real time 41.8754 Broyden mixing: rms(total) = 0.46592E-06 rms(broyden)= 0.46579E-06 rms(prec ) = 0.50970E-06 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6433 2.9372 2.7242 2.4259 2.2900 1.8758 1.7200 1.1896 1.0154 1.0154 0.9622 0.7818 0.7818 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42389169 -V(xc)+E(xc) XCENC = 1.56912129 PAW double counting = 9.97516631 -9.95979314 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52634113 --------------------------------------------------- free energy TOTEN = -22.36573835 eV energy without entropy = -22.36573835 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 2 : -0.000 44.332 -0.000 dielectric tensor component 2 : -0.000 7.005 -0.000 -------------------------------------------------------------------------------------------------------- FORLOC: cpu time 0.0244: real time 0.0245 FORNL : cpu time 5.8548: real time 5.8544 STRESS: cpu time 13.7053: real time 13.7264 FORCOR: cpu time 0.0365: real time 0.0365 OFIELD: cpu time 0.0093: real time 0.0093 FORLOC: cpu time 0.0181: real time 0.0180 FORNL : cpu time 5.8021: real time 5.8050 STRESS: cpu time 13.7957: real time 13.8248 FORCOR: cpu time 0.0434: real time 0.0434 OFIELD: cpu time 0.0044: real time 0.0044 FORNLD: cpu time 894.2921: real time 895.5633 PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst) ----------------------------------------------------------------------------- -0.00022 -0.29679 0.00025 ( 0.00001 -0.00007 0.00000) -0.29672 0.00085 48.57603 ( -0.00007 -0.00001 1.91254) 0.00024 48.57605 0.00065 ( 0.00000 1.91254 -0.00001) PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2) ----------------------------------------------------------------------------- -0.00000 -0.00356 0.00000 -0.00356 0.00001 0.58260 0.00000 0.58260 0.00001 POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic) ----------------------------------------------------------------------------------------- 1.55144 0.89144 2.52649 -0.00274 2.67169 0.00023 ( 0.21286 4.00000) 1.55144 4.45721 7.58139 0.00273 2.67175 -0.00023 ( 0.21286 4.00000) 12.34447 0.00000 10.10826 0.00349 2.67927 -0.00006 ( 0.21281 4.00000) 12.34447 0.00000 5.05336 -0.00342 2.67928 -0.00010 ( 0.21281 4.00000) 0.00741 3.56576 2.52649 -0.00271 2.67173 0.00027 ( 0.21286 4.00000) 0.00741 1.78289 7.58139 0.00276 2.67183 -0.00022 ( 0.21286 4.00000) 1.53629 2.67433 10.10826 0.00338 2.67918 -0.00003 ( 0.21281 4.00000) 1.53629 2.67433 5.05336 -0.00345 2.67926 0.00007 ( 0.21281 4.00000) 1.55144 6.24009 2.52649 -0.00267 2.67179 0.00020 ( 0.21286 4.00000) 1.55144 9.80586 7.58139 0.00274 2.67184 -0.00014 ( 0.21286 4.00000) 12.34447 5.34865 10.10826 0.00346 2.67922 0.00002 ( 0.21281 4.00000) 12.34447 5.34865 5.05336 -0.00344 2.67923 0.00003 ( 0.21281 4.00000) 0.00741 8.91441 2.52649 -0.00272 2.67174 0.00016 ( 0.21286 4.00000) 0.00741 7.13154 7.58139 0.00271 2.67168 -0.00020 ( 0.21286 4.00000) 1.53629 8.02298 10.10826 0.00345 2.67926 0.00005 ( 0.21281 4.00000) 1.53629 8.02298 5.05336 -0.00343 2.67920 -0.00007 ( 0.21281 4.00000) 4.63949 0.89144 2.52649 -0.00276 2.67176 0.00023 ( 0.21286 4.00000) 4.63949 4.45721 7.58139 0.00276 2.67178 -0.00022 ( 0.21286 4.00000) 3.08032 0.00000 10.10826 0.00333 2.67920 0.00001 ( 0.21281 4.00000) 3.08032 0.00000 5.05336 -0.00344 2.67927 -0.00001 ( 0.21281 4.00000) 3.09546 3.56576 2.52649 -0.00272 2.67180 0.00021 ( 0.21286 4.00000) 3.09546 1.78289 7.58139 0.00269 2.67180 -0.00025 ( 0.21286 4.00000) 4.62434 2.67433 10.10826 0.00343 2.67926 -0.00003 ( 0.21281 4.00000) 4.62434 2.67433 5.05336 -0.00340 2.67921 -0.00004 ( 0.21281 4.00000) 4.63949 6.24009 2.52649 -0.00268 2.67175 0.00022 ( 0.21286 4.00000) 4.63949 9.80586 7.58139 0.00266 2.67179 -0.00024 ( 0.21286 4.00000) 3.08032 5.34865 10.10826 0.00338 2.67929 0.00001 ( 0.21281 4.00000) 3.08032 5.34865 5.05336 -0.00341 2.67925 -0.00001 ( 0.21281 4.00000) 3.09546 8.91441 2.52649 -0.00265 2.67169 0.00022 ( 0.21286 4.00000) 3.09546 7.13154 7.58139 0.00276 2.67179 -0.00014 ( 0.21286 4.00000) 4.62434 8.02298 10.10826 0.00339 2.67919 0.00004 ( 0.21281 4.00000) 4.62434 8.02298 5.05336 -0.00341 2.67921 -0.00002 ( 0.21281 4.00000) 7.72754 0.89144 2.52649 -0.00272 2.67180 0.00014 ( 0.21286 4.00000) 7.72754 4.45721 7.58139 0.00273 2.67182 -0.00015 ( 0.21286 4.00000) 6.16837 0.00000 10.10826 0.00341 2.67921 0.00004 ( 0.21281 4.00000) 6.16837 0.00000 5.05336 -0.00341 2.67926 -0.00002 ( 0.21281 4.00000) 6.18351 3.56576 2.52649 -0.00266 2.67176 0.00016 ( 0.21286 4.00000) 6.18351 1.78289 7.58139 0.00278 2.67173 -0.00024 ( 0.21286 4.00000) 7.71239 2.67433 10.10826 0.00345 2.67924 0.00001 ( 0.21281 4.00000) 7.71239 2.67433 5.05336 -0.00346 2.67924 -0.00003 ( 0.21281 4.00000) 7.72754 6.24009 2.52649 -0.00270 2.67172 0.00029 ( 0.21286 4.00000) 7.72754 9.80586 7.58139 0.00273 2.67177 -0.00020 ( 0.21286 4.00000) 6.16837 5.34865 10.10826 0.00344 2.67921 -0.00001 ( 0.21281 4.00000) 6.16837 5.34865 5.05336 -0.00345 2.67926 -0.00005 ( 0.21281 4.00000) 6.18351 8.91441 2.52649 -0.00274 2.67173 0.00023 ( 0.21286 4.00000) 6.18351 7.13154 7.58139 0.00273 2.67175 -0.00023 ( 0.21286 4.00000) 7.71239 8.02298 10.10826 0.00342 2.67924 0.00001 ( 0.21281 4.00000) 7.71239 8.02298 5.05336 -0.00345 2.67927 -0.00002 ( 0.21281 4.00000) 10.81559 0.89144 2.52649 -0.00271 2.67173 0.00024 ( 0.21286 4.00000) 10.81559 4.45721 7.58139 0.00270 2.67181 -0.00027 ( 0.21286 4.00000) 9.25642 0.00000 10.10826 0.00342 2.67925 0.00006 ( 0.21281 4.00000) 9.25642 0.00000 5.05336 -0.00348 2.67923 -0.00003 ( 0.21281 4.00000) 9.27156 3.56576 2.52649 -0.00270 2.67172 0.00026 ( 0.21286 4.00000) 9.27156 1.78289 7.58139 0.00270 2.67178 -0.00017 ( 0.21286 4.00000) 10.80044 2.67433 10.10826 0.00344 2.67925 -0.00003 ( 0.21281 4.00000) 10.80044 2.67433 5.05336 -0.00340 2.67924 -0.00007 ( 0.21281 4.00000) 10.81559 6.24009 2.52649 -0.00278 2.67176 0.00019 ( 0.21286 4.00000) 10.81559 9.80586 7.58139 0.00270 2.67172 -0.00021 ( 0.21286 4.00000) 9.25642 5.34865 10.10826 0.00340 2.67919 -0.00002 ( 0.21281 4.00000) 9.25642 5.34865 5.05336 -0.00343 2.67928 -0.00005 ( 0.21281 4.00000) 9.27156 8.91441 2.52649 -0.00273 2.67179 0.00018 ( 0.21286 4.00000) 9.27156 7.13154 7.58139 0.00277 2.67178 -0.00025 ( 0.21286 4.00000) 10.80044 8.02298 10.10826 0.00342 2.67923 0.00001 ( 0.21281 4.00000) 10.80044 8.02298 5.05336 -0.00345 2.67921 0.00003 ( 0.21281 4.00000) 1.56402 0.89144 4.42750 -0.00090 -2.69584 0.00038 ( -0.08975 4.00000) 1.56402 4.45721 9.48240 0.00094 -2.69563 -0.00020 ( -0.08975 4.00000) 12.33294 0.00000 1.89353 0.00634 -2.65069 -0.00007 ( -0.08959 4.00000) 12.33294 0.00000 6.94843 -0.00607 -2.65080 0.00006 ( -0.08959 4.00000) 0.02000 3.56576 4.42750 -0.00098 -2.69584 0.00043 ( -0.08975 4.00000) 0.02000 1.78289 9.48240 0.00107 -2.69584 -0.00032 ( -0.08975 4.00000) 1.52477 2.67433 1.89353 0.00626 -2.65067 0.00008 ( -0.08959 4.00000) 1.52477 2.67433 6.94843 -0.00623 -2.65084 -0.00002 ( -0.08959 4.00000) 1.56402 6.24009 4.42750 -0.00102 -2.69582 0.00031 ( -0.08975 4.00000) 1.56402 9.80586 9.48240 0.00104 -2.69571 -0.00020 ( -0.08975 4.00000) 12.33294 5.34865 1.89353 0.00635 -2.65068 0.00001 ( -0.08959 4.00000) 12.33294 5.34865 6.94843 -0.00620 -2.65078 -0.00004 ( -0.08959 4.00000) 0.02000 8.91441 4.42750 -0.00095 -2.69584 0.00018 ( -0.08975 4.00000) 0.02000 7.13154 9.48240 0.00090 -2.69574 -0.00020 ( -0.08975 4.00000) 1.52477 8.02298 1.89353 0.00626 -2.65075 -0.00000 ( -0.08959 4.00000) 1.52477 8.02298 6.94843 -0.00624 -2.65075 -0.00001 ( -0.08959 4.00000) 4.65207 0.89144 4.42750 -0.00100 -2.69576 0.00031 ( -0.08975 4.00000) 4.65207 4.45721 9.48240 0.00103 -2.69577 -0.00039 ( -0.08975 4.00000) 3.06879 0.00000 1.89353 0.00630 -2.65068 0.00017 ( -0.08959 4.00000) 3.06879 0.00000 6.94843 -0.00613 -2.65082 -0.00010 ( -0.08959 4.00000) 3.10805 3.56576 4.42750 -0.00103 -2.69576 0.00024 ( -0.08975 4.00000) 3.10805 1.78289 9.48240 0.00089 -2.69570 -0.00025 ( -0.08975 4.00000) 4.61282 2.67433 1.89353 0.00638 -2.65069 -0.00015 ( -0.08959 4.00000) 4.61282 2.67433 6.94843 -0.00630 -2.65077 -0.00017 ( -0.08959 4.00000) 4.65207 6.24009 4.42750 -0.00086 -2.69591 0.00030 ( -0.08975 4.00000) 4.65207 9.80586 9.48240 0.00090 -2.69581 -0.00031 ( -0.08975 4.00000) 3.06879 5.34865 1.89353 0.00633 -2.65073 0.00004 ( -0.08959 4.00000) 3.06879 5.34865 6.94843 -0.00619 -2.65087 -0.00008 ( -0.08959 4.00000) 3.10805 8.91441 4.42750 -0.00080 -2.69590 0.00023 ( -0.08975 4.00000) 3.10805 7.13154 9.48240 0.00089 -2.69576 -0.00023 ( -0.08975 4.00000) 4.61282 8.02298 1.89353 0.00623 -2.65073 0.00008 ( -0.08959 4.00000) 4.61282 8.02298 6.94843 -0.00619 -2.65085 0.00006 ( -0.08959 4.00000) 7.74012 0.89144 4.42750 -0.00095 -2.69576 0.00020 ( -0.08975 4.00000) 7.74012 4.45721 9.48240 0.00094 -2.69569 -0.00028 ( -0.08975 4.00000) 6.15684 0.00000 1.89353 0.00643 -2.65073 0.00005 ( -0.08959 4.00000) 6.15684 0.00000 6.94843 -0.00621 -2.65073 -0.00018 ( -0.08959 4.00000) 6.19610 3.56576 4.42750 -0.00092 -2.69580 0.00014 ( -0.08975 4.00000) 6.19610 1.78289 9.48240 0.00099 -2.69574 -0.00024 ( -0.08975 4.00000) 7.70087 2.67433 1.89353 0.00614 -2.65069 0.00001 ( -0.08959 4.00000) 7.70087 2.67433 6.94843 -0.00619 -2.65080 0.00007 ( -0.08959 4.00000) 7.74012 6.24009 4.42750 -0.00085 -2.69585 0.00036 ( -0.08975 4.00000) 7.74012 9.80586 9.48240 0.00104 -2.69583 -0.00024 ( -0.08975 4.00000) 6.15684 5.34865 1.89353 0.00619 -2.65080 0.00011 ( -0.08959 4.00000) 6.15684 5.34865 6.94843 -0.00617 -2.65084 -0.00005 ( -0.08959 4.00000) 6.19610 8.91441 4.42750 -0.00098 -2.69588 0.00039 ( -0.08975 4.00000) 6.19610 7.13154 9.48240 0.00093 -2.69584 -0.00030 ( -0.08975 4.00000) 7.70087 8.02298 1.89353 0.00633 -2.65060 0.00015 ( -0.08959 4.00000) 7.70087 8.02298 6.94843 -0.00620 -2.65077 0.00004 ( -0.08959 4.00000) 10.82817 0.89144 4.42750 -0.00083 -2.69584 0.00019 ( -0.08975 4.00000) 10.82817 4.45721 9.48240 0.00090 -2.69588 -0.00029 ( -0.08975 4.00000) 9.24489 0.00000 1.89353 0.00629 -2.65065 0.00004 ( -0.08959 4.00000) 9.24489 0.00000 6.94843 -0.00619 -2.65082 -0.00009 ( -0.08959 4.00000) 9.28415 3.56576 4.42750 -0.00091 -2.69584 0.00029 ( -0.08975 4.00000) 9.28415 1.78289 9.48240 0.00083 -2.69576 -0.00019 ( -0.08975 4.00000) 10.78892 2.67433 1.89353 0.00631 -2.65073 0.00001 ( -0.08959 4.00000) 10.78892 2.67433 6.94843 -0.00616 -2.65085 -0.00000 ( -0.08959 4.00000) 10.82817 6.24009 4.42750 -0.00101 -2.69588 0.00030 ( -0.08975 4.00000) 10.82817 9.80586 9.48240 0.00090 -2.69579 -0.00025 ( -0.08975 4.00000) 9.24489 5.34865 1.89353 0.00631 -2.65073 0.00015 ( -0.08959 4.00000) 9.24489 5.34865 6.94843 -0.00605 -2.65084 0.00002 ( -0.08959 4.00000) 9.28415 8.91441 4.42750 -0.00106 -2.69577 0.00032 ( -0.08975 4.00000) 9.28415 7.13154 9.48240 0.00102 -2.69575 -0.00022 ( -0.08975 4.00000) 10.78892 8.02298 1.89353 0.00633 -2.65062 0.00010 ( -0.08959 4.00000) 10.78892 8.02298 6.94843 -0.00630 -2.65082 -0.00007 ( -0.08959 4.00000) ----------------------------------------------------------------------------------------- total drift (improves with k-points): 0.00198 0.14230 0.00043 -------------------------------------------------------------------------------------------------------- Linear response to external field, progress : Direction: 3 ----------------------------------------- Iteration 3( 1) --------------------------------------- POT+DIJ: cpu time 4.4295: real time 4.4371 HAMIL1: cpu time 6.8560: real time 6.8701 LRDIAG: cpu time 4.0807: real time 4.0815 LRDIIS: cpu time 16.9639: real time 16.9933 LRDIAG: cpu time 5.2390: real time 5.2411 -------------------------------------------- LOOP: cpu time 37.5693: real time 37.6234 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 = -23.41605385 --------------------------------------------------- free energy TOTEN = -23.41605385 eV energy without entropy = -23.41605385 ----------------------------------------- Iteration 3( 2) --------------------------------------- POT+DIJ: cpu time 4.5447: real time 4.5492 HAMIL1: cpu time 7.1823: real time 7.1902 LRDIAG: cpu time 3.9751: real time 3.9764 LRDIIS: cpu time 14.7828: real time 14.8068 LRDIAG: cpu time 4.7653: real time 4.7677 MIXING: cpu time 0.0579: real time 0.0580 -------------------------------------------- LOOP: cpu time 38.1515: real time 38.1940 Broyden mixing: rms(total) = 0.70082E+00 rms(broyden)= 0.70042E+00 rms(prec ) = 0.82268E+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 = -24.13705061 --------------------------------------------------- free energy TOTEN = -24.13705061 eV energy without entropy = -24.13705061 ----------------------------------------- Iteration 3( 3) --------------------------------------- POT+DIJ: cpu time 4.1583: real time 4.1625 HAMIL1: cpu time 6.6721: real time 6.6814 LRDIAG: cpu time 3.8913: real time 3.8947 LRDIIS: cpu time 15.6481: real time 15.6740 LRDIAG: cpu time 3.2301: real time 3.2306 MIXING: cpu time 0.0940: real time 0.0941 -------------------------------------------- LOOP: cpu time 37.6030: real time 37.6483 Broyden mixing: rms(total) = 0.41485E+00 rms(broyden)= 0.41483E+00 rms(prec ) = 0.48110E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3720 2.3720 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.43525788 -V(xc)+E(xc) XCENC = 0.25513559 PAW double counting = 1.95376800 -1.95139488 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -23.33630144 --------------------------------------------------- free energy TOTEN = -23.51405061 eV energy without entropy = -23.51405061 ----------------------------------------- Iteration 3( 4) --------------------------------------- POT+DIJ: cpu time 4.9335: real time 4.9363 HAMIL1: cpu time 7.1941: real time 7.2041 LRDIAG: cpu time 4.0253: real time 4.0272 LRDIIS: cpu time 14.5236: real time 14.5454 LRDIAG: cpu time 3.9863: real time 3.9881 MIXING: cpu time 0.0535: real time 0.0535 -------------------------------------------- LOOP: cpu time 37.6436: real time 37.6847 Broyden mixing: rms(total) = 0.62757E-01 rms(broyden)= 0.62752E-01 rms(prec ) = 0.71406E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1972 1.9979 2.3965 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.33681398 -V(xc)+E(xc) XCENC = 1.44173955 PAW double counting = 10.67508545 -10.66046340 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.55161189 --------------------------------------------------- free energy TOTEN = -23.43206428 eV energy without entropy = -23.43206428 ----------------------------------------- Iteration 3( 5) --------------------------------------- POT+DIJ: cpu time 4.3404: real time 4.3449 HAMIL1: cpu time 7.0859: real time 7.0947 LRDIAG: cpu time 3.9486: real time 3.9513 LRDIIS: cpu time 15.2083: real time 15.2337 LRDIAG: cpu time 3.5999: real time 3.6024 MIXING: cpu time 0.0643: real time 0.0644 -------------------------------------------- LOOP: cpu time 37.3763: real time 37.4237 Broyden mixing: rms(total) = 0.91967E-02 rms(broyden)= 0.91947E-02 rms(prec ) = 0.10189E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0003 1.4442 2.4395 2.1172 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41226915 -V(xc)+E(xc) XCENC = 1.56755858 PAW double counting = 10.74700585 -10.73025710 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.63701995 --------------------------------------------------- free energy TOTEN = -23.46498176 eV energy without entropy = -23.46498176 ----------------------------------------- Iteration 3( 6) --------------------------------------- POT+DIJ: cpu time 3.6239: real time 3.6295 HAMIL1: cpu time 6.7921: real time 6.8014 LRDIAG: cpu time 3.7137: real time 3.7149 LRDIIS: cpu time 15.7805: real time 15.8017 LRDIAG: cpu time 3.2654: real time 3.2654 MIXING: cpu time 0.0773: real time 0.0774 -------------------------------------------- LOOP: cpu time 36.3533: real time 36.3905 Broyden mixing: rms(total) = 0.37693E-02 rms(broyden)= 0.37685E-02 rms(prec ) = 0.40966E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8957 0.9893 2.4512 2.4512 1.6910 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42219646 -V(xc)+E(xc) XCENC = 1.58153055 PAW double counting = 10.54071555 -10.52397889 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.64649288 --------------------------------------------------- free energy TOTEN = -23.47042213 eV energy without entropy = -23.47042213 ----------------------------------------- Iteration 3( 7) --------------------------------------- POT+DIJ: cpu time 5.3749: real time 5.3781 HAMIL1: cpu time 7.6380: real time 7.6471 LRDIAG: cpu time 4.8380: real time 4.8389 LRDIIS: cpu time 15.6614: real time 15.6843 LRDIAG: cpu time 3.4527: real time 3.4534 MIXING: cpu time 0.1005: real time 0.1007 -------------------------------------------- LOOP: cpu time 40.3258: real time 40.3640 Broyden mixing: rms(total) = 0.13077E-02 rms(broyden)= 0.13075E-02 rms(prec ) = 0.15052E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8898 2.7832 2.4166 1.9811 0.9687 1.2994 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42536189 -V(xc)+E(xc) XCENC = 1.58620502 PAW double counting = 10.41845095 -10.40177394 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65020358 --------------------------------------------------- free energy TOTEN = -23.47268344 eV energy without entropy = -23.47268344 ----------------------------------------- Iteration 3( 8) --------------------------------------- POT+DIJ: cpu time 4.5618: real time 4.5641 HAMIL1: cpu time 7.0540: real time 7.0644 LRDIAG: cpu time 3.6579: real time 3.6601 LRDIIS: cpu time 15.3507: real time 15.3750 LRDIAG: cpu time 3.6325: real time 3.6334 MIXING: cpu time 0.0503: real time 0.0502 -------------------------------------------- LOOP: cpu time 37.4884: real time 37.5289 Broyden mixing: rms(total) = 0.18915E-03 rms(broyden)= 0.18897E-03 rms(prec ) = 0.21614E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7866 2.8696 2.4544 1.9295 1.0398 1.0398 1.3869 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42973580 -V(xc)+E(xc) XCENC = 1.58955267 PAW double counting = 10.37144958 -10.35479913 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65025997 --------------------------------------------------- free energy TOTEN = -23.47379265 eV energy without entropy = -23.47379265 ----------------------------------------- Iteration 3( 9) --------------------------------------- POT+DIJ: cpu time 4.4999: real time 4.5050 HAMIL1: cpu time 6.2277: real time 6.2342 LRDIAG: cpu time 3.9407: real time 3.9421 LRDIIS: cpu time 16.1439: real time 16.1693 LRDIAG: cpu time 3.3817: real time 3.3828 MIXING: cpu time 0.0544: real time 0.0545 -------------------------------------------- LOOP: cpu time 37.1266: real time 37.1653 Broyden mixing: rms(total) = 0.95532E-04 rms(broyden)= 0.95513E-04 rms(prec ) = 0.10351E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8043 2.8537 2.3951 2.2292 1.8528 1.2738 1.0805 0.9452 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42939742 -V(xc)+E(xc) XCENC = 1.58953930 PAW double counting = 10.36738990 -10.35073776 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65066775 --------------------------------------------------- free energy TOTEN = -23.47387372 eV energy without entropy = -23.47387372 ----------------------------------------- Iteration 3( 10) --------------------------------------- POT+DIJ: cpu time 4.4714: real time 4.4749 HAMIL1: cpu time 8.2853: real time 8.2925 LRDIAG: cpu time 4.9788: real time 4.9786 LRDIIS: cpu time 17.1917: real time 17.2182 LRDIAG: cpu time 3.6771: real time 3.6763 MIXING: cpu time 0.0546: real time 0.0549 -------------------------------------------- LOOP: cpu time 41.6746: real time 41.7112 Broyden mixing: rms(total) = 0.26915E-04 rms(broyden)= 0.26908E-04 rms(prec ) = 0.31563E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8057 2.9540 2.5488 2.3537 2.0242 1.2929 1.2929 0.9896 0.9896 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42954469 -V(xc)+E(xc) XCENC = 1.58960020 PAW double counting = 10.37037568 -10.35371985 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65059260 --------------------------------------------------- free energy TOTEN = -23.47388126 eV energy without entropy = -23.47388126 ----------------------------------------- Iteration 3( 11) --------------------------------------- POT+DIJ: cpu time 4.3334: real time 4.3389 HAMIL1: cpu time 7.2106: real time 7.2194 LRDIAG: cpu time 3.1484: real time 3.1493 LRDIIS: cpu time 17.6154: real time 17.6401 LRDIAG: cpu time 3.5950: real time 3.5949 MIXING: cpu time 0.0369: real time 0.0370 -------------------------------------------- LOOP: cpu time 39.0714: real time 39.1120 Broyden mixing: rms(total) = 0.15297E-04 rms(broyden)= 0.15295E-04 rms(prec ) = 0.18648E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7176 2.9394 2.6540 2.4241 1.9757 1.3998 1.2530 1.0627 0.9765 0.7731 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42946939 -V(xc)+E(xc) XCENC = 1.58958576 PAW double counting = 10.37077564 -10.35411875 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65066236 --------------------------------------------------- free energy TOTEN = -23.47388910 eV energy without entropy = -23.47388910 ----------------------------------------- Iteration 3( 12) --------------------------------------- POT+DIJ: cpu time 3.7537: real time 3.7583 HAMIL1: cpu time 7.2218: real time 7.2289 LRDIAG: cpu time 3.7839: real time 3.7963 LRDIIS: cpu time 28.9233: real time 29.0529 LRDIAG: cpu time 3.3935: real time 3.4026 MIXING: cpu time 0.0811: real time 0.0814 -------------------------------------------- LOOP: cpu time 50.1928: real time 50.3628 Broyden mixing: rms(total) = 0.43917E-05 rms(broyden)= 0.43909E-05 rms(prec ) = 0.50505E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7339 2.9772 2.6583 2.4538 2.1235 1.8633 1.3315 0.9828 0.9828 0.9827 0.9827 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42949172 -V(xc)+E(xc) XCENC = 1.58958911 PAW double counting = 10.37100871 -10.35435194 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65064200 --------------------------------------------------- free energy TOTEN = -23.47388783 eV energy without entropy = -23.47388783 ----------------------------------------- Iteration 3( 13) --------------------------------------- POT+DIJ: cpu time 7.3961: real time 7.4205 HAMIL1: cpu time 9.0979: real time 9.1317 LRDIAG: cpu time 4.3118: real time 4.3343 LRDIIS: cpu time 30.6632: real time 30.8105 LRDIAG: cpu time 3.6795: real time 3.6931 MIXING: cpu time 0.1224: real time 0.1231 -------------------------------------------- LOOP: cpu time 58.3448: real time 58.5993 Broyden mixing: rms(total) = 0.28273E-05 rms(broyden)= 0.28271E-05 rms(prec ) = 0.35374E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7050 3.0373 2.7536 2.4187 2.2723 1.9379 1.2988 1.2988 1.0148 1.0148 0.9495 0.7580 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42949864 -V(xc)+E(xc) XCENC = 1.58959204 PAW double counting = 10.37116499 -10.35450826 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65063821 --------------------------------------------------- free energy TOTEN = -23.47388808 eV energy without entropy = -23.47388808 ----------------------------------------- Iteration 3( 14) --------------------------------------- POT+DIJ: cpu time 5.4242: real time 5.4436 HAMIL1: cpu time 9.6279: real time 9.6699 LRDIAG: cpu time 3.8498: real time 3.8641 LRDIIS: cpu time 30.6792: real time 30.8086 LRDIAG: cpu time 3.5385: real time 3.5384 MIXING: cpu time 0.0867: real time 0.0868 -------------------------------------------- LOOP: cpu time 56.4117: real time 56.6161 Broyden mixing: rms(total) = 0.60545E-06 rms(broyden)= 0.60413E-06 rms(prec ) = 0.69616E-06 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6461 3.0205 2.7714 2.4112 2.3150 1.9522 1.2946 1.2946 1.0659 1.0659 0.9526 0.8510 0.7584 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42949959 -V(xc)+E(xc) XCENC = 1.58959146 PAW double counting = 10.37116715 -10.35451048 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65063657 --------------------------------------------------- free energy TOTEN = -23.47388803 eV energy without entropy = -23.47388803 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 3 : -0.006 -0.000 46.547 dielectric tensor component 3 : -0.001 -0.000 7.305 -------------------------------------------------------------------------------------------------------- FORLOC: cpu time 0.0204: real time 0.0204 FORNL : cpu time 5.8710: real time 5.8762 STRESS: cpu time 14.6289: real time 14.6631 FORCOR: cpu time 0.0353: real time 0.0353 OFIELD: cpu time 0.0084: real time 0.0084 FORLOC: cpu time 0.0155: real time 0.0155 FORNL : cpu time 5.8743: real time 5.8709 STRESS: cpu time 13.9955: real time 13.9958 FORCOR: cpu time 0.0412: real time 0.0413 OFIELD: cpu time 0.0060: real time 0.0059 FORNLD: cpu time 889.3144: real time 890.5045 PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst) ----------------------------------------------------------------------------- 43.47805 0.00044 0.59173 ( 1.94584 0.00000 0.00016) 0.00049 43.49048 -0.00175 ( 0.00000 1.94654 -0.00000) 0.59170 -0.00182-81.61713 ( 0.00016 -0.00000 -3.82814) PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2) ----------------------------------------------------------------------------- 0.52146 0.00001 0.00710 0.00001 0.52161 -0.00002 0.00710 -0.00002 -0.97888 POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic) ----------------------------------------------------------------------------------------- 1.55144 0.89144 2.52649 0.01015 -0.00010 2.62999 ( 0.21286 4.00000) 1.55144 4.45721 7.58139 0.01012 0.00017 2.62989 ( 0.21286 4.00000) 12.34447 0.00000 10.10826 -0.01974 -0.00005 2.90897 ( 0.21281 4.00000) 12.34447 0.00000 5.05336 -0.01978 0.00004 2.90905 ( 0.21281 4.00000) 0.00741 3.56576 2.52649 0.01023 -0.00019 2.62996 ( 0.21286 4.00000) 0.00741 1.78289 7.58139 0.01022 0.00020 2.62984 ( 0.21286 4.00000) 1.53629 2.67433 10.10826 -0.01989 0.00004 2.90917 ( 0.21281 4.00000) 1.53629 2.67433 5.05336 -0.01978 0.00001 2.90907 ( 0.21281 4.00000) 1.55144 6.24009 2.52649 0.01011 -0.00022 2.62990 ( 0.21286 4.00000) 1.55144 9.80586 7.58139 0.01026 0.00022 2.62985 ( 0.21286 4.00000) 12.34447 5.34865 10.10826 -0.01975 -0.00008 2.90904 ( 0.21281 4.00000) 12.34447 5.34865 5.05336 -0.01975 -0.00000 2.90906 ( 0.21281 4.00000) 0.00741 8.91441 2.52649 0.01010 -0.00027 2.62997 ( 0.21286 4.00000) 0.00741 7.13154 7.58139 0.01013 0.00021 2.62993 ( 0.21286 4.00000) 1.53629 8.02298 10.10826 -0.01970 -0.00004 2.90891 ( 0.21281 4.00000) 1.53629 8.02298 5.05336 -0.01971 0.00006 2.90909 ( 0.21281 4.00000) 4.63949 0.89144 2.52649 0.01019 -0.00025 2.62999 ( 0.21286 4.00000) 4.63949 4.45721 7.58139 0.01025 0.00015 2.62987 ( 0.21286 4.00000) 3.08032 0.00000 10.10826 -0.01977 0.00001 2.90910 ( 0.21281 4.00000) 3.08032 0.00000 5.05336 -0.01968 0.00001 2.90907 ( 0.21281 4.00000) 3.09546 3.56576 2.52649 0.01021 -0.00025 2.62990 ( 0.21286 4.00000) 3.09546 1.78289 7.58139 0.01013 0.00014 2.62985 ( 0.21286 4.00000) 4.62434 2.67433 10.10826 -0.01977 0.00003 2.90899 ( 0.21281 4.00000) 4.62434 2.67433 5.05336 -0.01969 0.00004 2.90905 ( 0.21281 4.00000) 4.63949 6.24009 2.52649 0.01031 -0.00022 2.62988 ( 0.21286 4.00000) 4.63949 9.80586 7.58139 0.01016 0.00016 2.62984 ( 0.21286 4.00000) 3.08032 5.34865 10.10826 -0.01969 -0.00004 2.90888 ( 0.21281 4.00000) 3.08032 5.34865 5.05336 -0.01973 0.00006 2.90901 ( 0.21281 4.00000) 3.09546 8.91441 2.52649 0.01022 -0.00016 2.62993 ( 0.21286 4.00000) 3.09546 7.13154 7.58139 0.01021 0.00025 2.62989 ( 0.21286 4.00000) 4.62434 8.02298 10.10826 -0.01965 -0.00005 2.90899 ( 0.21281 4.00000) 4.62434 8.02298 5.05336 -0.01968 -0.00001 2.90911 ( 0.21281 4.00000) 7.72754 0.89144 2.52649 0.01018 -0.00012 2.62996 ( 0.21286 4.00000) 7.72754 4.45721 7.58139 0.01020 0.00021 2.62995 ( 0.21286 4.00000) 6.16837 0.00000 10.10826 -0.01975 0.00001 2.90899 ( 0.21281 4.00000) 6.16837 0.00000 5.05336 -0.01974 0.00004 2.90907 ( 0.21281 4.00000) 6.18351 3.56576 2.52649 0.01023 -0.00018 2.62995 ( 0.21286 4.00000) 6.18351 1.78289 7.58139 0.01025 0.00015 2.62987 ( 0.21286 4.00000) 7.71239 2.67433 10.10826 -0.01975 -0.00003 2.90912 ( 0.21281 4.00000) 7.71239 2.67433 5.05336 -0.01978 -0.00001 2.90905 ( 0.21281 4.00000) 7.72754 6.24009 2.52649 0.01023 -0.00016 2.62991 ( 0.21286 4.00000) 7.72754 9.80586 7.58139 0.01021 0.00022 2.62986 ( 0.21286 4.00000) 6.16837 5.34865 10.10826 -0.01973 -0.00006 2.90903 ( 0.21281 4.00000) 6.16837 5.34865 5.05336 -0.01984 -0.00002 2.90897 ( 0.21281 4.00000) 6.18351 8.91441 2.52649 0.01017 -0.00025 2.62990 ( 0.21286 4.00000) 6.18351 7.13154 7.58139 0.01021 0.00023 2.62994 ( 0.21286 4.00000) 7.71239 8.02298 10.10826 -0.01974 -0.00008 2.90896 ( 0.21281 4.00000) 7.71239 8.02298 5.05336 -0.01974 -0.00008 2.90909 ( 0.21281 4.00000) 10.81559 0.89144 2.52649 0.01016 -0.00022 2.62993 ( 0.21286 4.00000) 10.81559 4.45721 7.58139 0.01022 0.00019 2.62987 ( 0.21286 4.00000) 9.25642 0.00000 10.10826 -0.01978 -0.00004 2.90910 ( 0.21281 4.00000) 9.25642 0.00000 5.05336 -0.01976 0.00000 2.90904 ( 0.21281 4.00000) 9.27156 3.56576 2.52649 0.01025 -0.00017 2.62988 ( 0.21286 4.00000) 9.27156 1.78289 7.58139 0.01017 0.00023 2.62987 ( 0.21286 4.00000) 10.80044 2.67433 10.10826 -0.01973 0.00005 2.90893 ( 0.21281 4.00000) 10.80044 2.67433 5.05336 -0.01976 0.00006 2.90903 ( 0.21281 4.00000) 10.81559 6.24009 2.52649 0.01018 -0.00018 2.62987 ( 0.21286 4.00000) 10.81559 9.80586 7.58139 0.01021 0.00020 2.62992 ( 0.21286 4.00000) 9.25642 5.34865 10.10826 -0.01975 0.00000 2.90897 ( 0.21281 4.00000) 9.25642 5.34865 5.05336 -0.01974 -0.00003 2.90902 ( 0.21281 4.00000) 9.27156 8.91441 2.52649 0.01021 -0.00015 2.62996 ( 0.21286 4.00000) 9.27156 7.13154 7.58139 0.01019 0.00018 2.62991 ( 0.21286 4.00000) 10.80044 8.02298 10.10826 -0.01974 -0.00005 2.90905 ( 0.21281 4.00000) 10.80044 8.02298 5.05336 -0.01976 0.00000 2.90903 ( 0.21281 4.00000) 1.56402 0.89144 4.42750 0.00192 -0.00011 -2.73246 ( -0.08975 4.00000) 1.56402 4.45721 9.48240 0.00193 0.00015 -2.73252 ( -0.08975 4.00000) 12.33294 0.00000 1.89353 0.00763 0.00012 -2.80310 ( -0.08959 4.00000) 12.33294 0.00000 6.94843 0.00744 0.00000 -2.80319 ( -0.08959 4.00000) 0.02000 3.56576 4.42750 0.00198 -0.00009 -2.73260 ( -0.08975 4.00000) 0.02000 1.78289 9.48240 0.00209 0.00023 -2.73253 ( -0.08975 4.00000) 1.52477 2.67433 1.89353 0.00748 0.00012 -2.80293 ( -0.08959 4.00000) 1.52477 2.67433 6.94843 0.00758 -0.00005 -2.80305 ( -0.08959 4.00000) 1.56402 6.24009 4.42750 0.00201 -0.00030 -2.73255 ( -0.08975 4.00000) 1.56402 9.80586 9.48240 0.00198 0.00018 -2.73256 ( -0.08975 4.00000) 12.33294 5.34865 1.89353 0.00778 0.00026 -2.80321 ( -0.08959 4.00000) 12.33294 5.34865 6.94843 0.00761 -0.00011 -2.80312 ( -0.08959 4.00000) 0.02000 8.91441 4.42750 0.00191 -0.00034 -2.73240 ( -0.08975 4.00000) 0.02000 7.13154 9.48240 0.00196 0.00027 -2.73274 ( -0.08975 4.00000) 1.52477 8.02298 1.89353 0.00763 0.00017 -2.80304 ( -0.08959 4.00000) 1.52477 8.02298 6.94843 0.00772 -0.00005 -2.80313 ( -0.08959 4.00000) 4.65207 0.89144 4.42750 0.00205 -0.00038 -2.73252 ( -0.08975 4.00000) 4.65207 4.45721 9.48240 0.00198 0.00018 -2.73254 ( -0.08975 4.00000) 3.06879 0.00000 1.89353 0.00762 0.00012 -2.80304 ( -0.08959 4.00000) 3.06879 0.00000 6.94843 0.00766 -0.00005 -2.80305 ( -0.08959 4.00000) 3.10805 3.56576 4.42750 0.00209 -0.00033 -2.73249 ( -0.08975 4.00000) 3.10805 1.78289 9.48240 0.00190 0.00004 -2.73262 ( -0.08975 4.00000) 4.61282 2.67433 1.89353 0.00763 0.00006 -2.80322 ( -0.08959 4.00000) 4.61282 2.67433 6.94843 0.00764 0.00009 -2.80310 ( -0.08959 4.00000) 4.65207 6.24009 4.42750 0.00199 -0.00023 -2.73245 ( -0.08975 4.00000) 4.65207 9.80586 9.48240 0.00201 0.00015 -2.73258 ( -0.08975 4.00000) 3.06879 5.34865 1.89353 0.00767 0.00013 -2.80322 ( -0.08959 4.00000) 3.06879 5.34865 6.94843 0.00762 -0.00003 -2.80316 ( -0.08959 4.00000) 3.10805 8.91441 4.42750 0.00189 -0.00014 -2.73257 ( -0.08975 4.00000) 3.10805 7.13154 9.48240 0.00189 0.00029 -2.73247 ( -0.08975 4.00000) 4.61282 8.02298 1.89353 0.00775 0.00014 -2.80314 ( -0.08959 4.00000) 4.61282 8.02298 6.94843 0.00762 -0.00014 -2.80320 ( -0.08959 4.00000) 7.74012 0.89144 4.42750 0.00195 -0.00007 -2.73239 ( -0.08975 4.00000) 7.74012 4.45721 9.48240 0.00200 0.00033 -2.73244 ( -0.08975 4.00000) 6.15684 0.00000 1.89353 0.00760 0.00010 -2.80314 ( -0.08959 4.00000) 6.15684 0.00000 6.94843 0.00767 0.00004 -2.80320 ( -0.08959 4.00000) 6.19610 3.56576 4.42750 0.00188 -0.00023 -2.73256 ( -0.08975 4.00000) 6.19610 1.78289 9.48240 0.00211 0.00014 -2.73253 ( -0.08975 4.00000) 7.70087 2.67433 1.89353 0.00761 0.00004 -2.80281 ( -0.08959 4.00000) 7.70087 2.67433 6.94843 0.00760 -0.00003 -2.80291 ( -0.08959 4.00000) 7.74012 6.24009 4.42750 0.00206 -0.00003 -2.73255 ( -0.08975 4.00000) 7.74012 9.80586 9.48240 0.00195 0.00019 -2.73256 ( -0.08975 4.00000) 6.15684 5.34865 1.89353 0.00749 0.00007 -2.80299 ( -0.08959 4.00000) 6.15684 5.34865 6.94843 0.00764 -0.00020 -2.80295 ( -0.08959 4.00000) 6.19610 8.91441 4.42750 0.00207 -0.00018 -2.73251 ( -0.08975 4.00000) 6.19610 7.13154 9.48240 0.00189 0.00027 -2.73251 ( -0.08975 4.00000) 7.70087 8.02298 1.89353 0.00762 -0.00006 -2.80313 ( -0.08959 4.00000) 7.70087 8.02298 6.94843 0.00766 -0.00008 -2.80309 ( -0.08959 4.00000) 10.82817 0.89144 4.42750 0.00202 -0.00025 -2.73259 ( -0.08975 4.00000) 10.82817 4.45721 9.48240 0.00196 0.00015 -2.73253 ( -0.08975 4.00000) 9.24489 0.00000 1.89353 0.00763 0.00001 -2.80315 ( -0.08959 4.00000) 9.24489 0.00000 6.94843 0.00770 0.00001 -2.80293 ( -0.08959 4.00000) 9.28415 3.56576 4.42750 0.00213 -0.00007 -2.73258 ( -0.08975 4.00000) 9.28415 1.78289 9.48240 0.00198 0.00031 -2.73240 ( -0.08975 4.00000) 10.78892 2.67433 1.89353 0.00767 0.00019 -2.80319 ( -0.08959 4.00000) 10.78892 2.67433 6.94843 0.00757 0.00004 -2.80317 ( -0.08959 4.00000) 10.82817 6.24009 4.42750 0.00195 -0.00003 -2.73257 ( -0.08975 4.00000) 10.82817 9.80586 9.48240 0.00202 0.00023 -2.73255 ( -0.08975 4.00000) 9.24489 5.34865 1.89353 0.00761 0.00002 -2.80327 ( -0.08959 4.00000) 9.24489 5.34865 6.94843 0.00759 -0.00006 -2.80312 ( -0.08959 4.00000) 9.28415 8.91441 4.42750 0.00199 -0.00003 -2.73253 ( -0.08975 4.00000) 9.28415 7.13154 9.48240 0.00190 0.00014 -2.73245 ( -0.08975 4.00000) 10.78892 8.02298 1.89353 0.00777 0.00002 -2.80312 ( -0.08959 4.00000) 10.78892 8.02298 6.94843 0.00758 -0.00011 -2.80307 ( -0.08959 4.00000) ----------------------------------------------------------------------------------------- total drift (improves with k-points): 0.00200 0.00102 0.10603 -------------------------------------------------------------------------------------------------------- MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT) ------------------------------------------------------ 7.015066 -0.000043 -0.000838 -0.000045 7.005147 -0.000029 -0.000841 -0.000009 7.305197 ------------------------------------------------------ -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT) ------------------------------------------------------ 7.015066 -0.000043 -0.000838 -0.000045 7.005147 -0.000029 -0.000841 -0.000009 7.305197 ------------------------------------------------------ PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst) XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------- x -0.40240 0.19494 0.16815 0.00001 -0.00031 48.68136 y -0.00022 0.00085 0.00065 -0.29672 48.57605 0.00025 z 43.47805 43.49048 -81.61713 0.00049 -0.00182 0.59173 PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2) XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------- x -0.00483 0.00234 0.00202 0.00000 -0.00000 0.58386 y -0.00000 0.00001 0.00001 -0.00356 0.58260 0.00000 z 0.52146 0.52161 -0.97888 0.00001 -0.00002 0.00710 BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output) --------------------------------------------------------------------------------- ion 1 1 2.67359 -0.00279 -0.01222 2 -0.00276 2.67058 0.00022 3 0.01014 -0.00011 2.62917 ion 2 1 2.67353 0.00277 -0.01225 2 0.00272 2.67063 -0.00023 3 0.01010 0.00017 2.62906 ion 3 1 2.68132 0.00338 0.00917 2 0.00348 2.67816 -0.00006 3 -0.01975 -0.00005 2.90814 ion 4 1 2.68122 -0.00344 0.00918 2 -0.00343 2.67817 -0.00010 3 -0.01979 0.00004 2.90822 ion 5 1 2.67362 -0.00280 -0.01222 2 -0.00272 2.67062 0.00026 3 0.01021 -0.00020 2.62913 ion 6 1 2.67361 0.00274 -0.01216 2 0.00275 2.67072 -0.00023 3 0.01021 0.00020 2.62901 ion 7 1 2.68129 0.00346 0.00923 2 0.00336 2.67807 -0.00003 3 -0.01991 0.00003 2.90834 ion 8 1 2.68135 -0.00349 0.00919 2 -0.00346 2.67814 0.00006 3 -0.01979 -0.00000 2.90824 ion 9 1 2.67351 -0.00269 -0.01219 2 -0.00269 2.67068 0.00019 3 0.01009 -0.00023 2.62907 ion 10 1 2.67363 0.00279 -0.01213 2 0.00272 2.67073 -0.00014 3 0.01024 0.00022 2.62902 ion 11 1 2.68128 0.00344 0.00924 2 0.00344 2.67810 0.00001 3 -0.01977 -0.00009 2.90821 ion 12 1 2.68143 -0.00345 0.00925 2 -0.00345 2.67812 0.00003 3 -0.01977 -0.00001 2.90823 ion 13 1 2.67354 -0.00276 -0.01221 2 -0.00274 2.67063 0.00016 3 0.01008 -0.00028 2.62914 ion 14 1 2.67355 0.00277 -0.01226 2 0.00269 2.67057 -0.00020 3 0.01011 0.00020 2.62910 ion 15 1 2.68134 0.00340 0.00922 2 0.00343 2.67815 0.00005 3 -0.01971 -0.00004 2.90808 ion 16 1 2.68123 -0.00346 0.00918 2 -0.00345 2.67809 -0.00008 3 -0.01973 0.00005 2.90826 ion 17 1 2.67356 -0.00271 -0.01223 2 -0.00278 2.67065 0.00023 3 0.01017 -0.00025 2.62916 ion 18 1 2.67363 0.00265 -0.01220 2 0.00275 2.67066 -0.00022 3 0.01023 0.00014 2.62905 ion 19 1 2.68128 0.00349 0.00922 2 0.00332 2.67809 0.00001 3 -0.01978 0.00001 2.90827 ion 20 1 2.68141 -0.00346 0.00919 2 -0.00346 2.67815 -0.00001 3 -0.01970 0.00001 2.90824 ion 21 1 2.67356 -0.00274 -0.01220 2 -0.00274 2.67068 0.00021 3 0.01020 -0.00026 2.62907 ion 22 1 2.67356 0.00272 -0.01226 2 0.00268 2.67069 -0.00025 3 0.01011 0.00013 2.62902 ion 23 1 2.68136 0.00338 0.00920 2 0.00342 2.67815 -0.00003 3 -0.01978 0.00002 2.90816 ion 24 1 2.68127 -0.00349 0.00924 2 -0.00342 2.67810 -0.00004 3 -0.01971 0.00003 2.90822 ion 25 1 2.67364 -0.00274 -0.01222 2 -0.00269 2.67063 0.00022 3 0.01029 -0.00023 2.62905 ion 26 1 2.67356 0.00276 -0.01225 2 0.00264 2.67068 -0.00024 3 0.01015 0.00015 2.62902 ion 27 1 2.68136 0.00345 0.00920 2 0.00336 2.67818 0.00001 3 -0.01970 -0.00004 2.90805 ion 28 1 2.68123 -0.00346 0.00920 2 -0.00342 2.67814 -0.00001 3 -0.01974 0.00005 2.90818 ion 29 1 2.67363 -0.00277 -0.01222 2 -0.00267 2.67058 0.00021 3 0.01020 -0.00017 2.62910 ion 30 1 2.67364 0.00268 -0.01219 2 0.00274 2.67068 -0.00014 3 0.01020 0.00024 2.62906 ion 31 1 2.68131 0.00350 0.00925 2 0.00338 2.67808 0.00004 3 -0.01966 -0.00006 2.90816 ion 32 1 2.68138 -0.00348 0.00918 2 -0.00342 2.67810 -0.00002 3 -0.01970 -0.00002 2.90828 ion 33 1 2.67353 -0.00276 -0.01225 2 -0.00273 2.67069 0.00014 3 0.01016 -0.00013 2.62913 ion 34 1 2.67353 0.00276 -0.01224 2 0.00271 2.67071 -0.00015 3 0.01018 0.00020 2.62913 ion 35 1 2.68135 0.00342 0.00917 2 0.00340 2.67810 0.00004 3 -0.01976 0.00000 2.90816 ion 36 1 2.68124 -0.00343 0.00924 2 -0.00343 2.67815 -0.00002 3 -0.01976 0.00003 2.90825 ion 37 1 2.67364 -0.00274 -0.01223 2 -0.00267 2.67065 0.00016 3 0.01021 -0.00019 2.62912 ion 38 1 2.67364 0.00265 -0.01219 2 0.00277 2.67062 -0.00024 3 0.01023 0.00014 2.62904 ion 39 1 2.68127 0.00344 0.00925 2 0.00344 2.67813 0.00001 3 -0.01977 -0.00003 2.90829 ion 40 1 2.68137 -0.00351 0.00922 2 -0.00348 2.67812 -0.00004 3 -0.01979 -0.00001 2.90822 ion 41 1 2.67355 -0.00268 -0.01218 2 -0.00271 2.67061 0.00029 3 0.01021 -0.00017 2.62908 ion 42 1 2.67362 0.00269 -0.01221 2 0.00271 2.67066 -0.00020 3 0.01020 0.00022 2.62903 ion 43 1 2.68129 0.00345 0.00923 2 0.00342 2.67810 -0.00002 3 -0.01974 -0.00007 2.90820 ion 44 1 2.68144 -0.00348 0.00920 2 -0.00346 2.67815 -0.00006 3 -0.01985 -0.00002 2.90814 ion 45 1 2.67356 -0.00270 -0.01220 2 -0.00276 2.67062 0.00022 3 0.01015 -0.00026 2.62908 ion 46 1 2.67358 0.00278 -0.01223 2 0.00272 2.67064 -0.00023 3 0.01020 0.00022 2.62911 ion 47 1 2.68136 0.00342 0.00918 2 0.00340 2.67812 0.00001 3 -0.01976 -0.00009 2.90813 ion 48 1 2.68123 -0.00343 0.00921 2 -0.00347 2.67816 -0.00002 3 -0.01975 -0.00008 2.90826 ion 49 1 2.67360 -0.00275 -0.01224 2 -0.00272 2.67062 0.00024 3 0.01014 -0.00022 2.62910 ion 50 1 2.67360 0.00269 -0.01220 2 0.00268 2.67069 -0.00027 3 0.01020 0.00018 2.62904 ion 51 1 2.68127 0.00343 0.00929 2 0.00340 2.67814 0.00006 3 -0.01979 -0.00005 2.90827 ion 52 1 2.68142 -0.00348 0.00924 2 -0.00349 2.67812 -0.00004 3 -0.01978 -0.00001 2.90822 ion 53 1 2.67358 -0.00274 -0.01215 2 -0.00271 2.67061 0.00026 3 0.01024 -0.00018 2.62905 ion 54 1 2.67358 0.00273 -0.01226 2 0.00268 2.67067 -0.00018 3 0.01015 0.00022 2.62904 ion 55 1 2.68134 0.00340 0.00915 2 0.00342 2.67814 -0.00004 3 -0.01974 0.00005 2.90810 ion 56 1 2.68126 -0.00344 0.00917 2 -0.00341 2.67813 -0.00007 3 -0.01977 0.00005 2.90820 ion 57 1 2.67354 -0.00273 -0.01225 2 -0.00280 2.67065 0.00018 3 0.01017 -0.00019 2.62904 ion 58 1 2.67358 0.00273 -0.01224 2 0.00268 2.67060 -0.00021 3 0.01019 0.00019 2.62909 ion 59 1 2.68137 0.00345 0.00918 2 0.00339 2.67808 -0.00002 3 -0.01977 -0.00001 2.90815 ion 60 1 2.68124 -0.00344 0.00920 2 -0.00345 2.67817 -0.00006 3 -0.01976 -0.00003 2.90819 ion 61 1 2.67357 -0.00276 -0.01226 2 -0.00275 2.67067 0.00018 3 0.01020 -0.00016 2.62913 ion 62 1 2.67362 0.00272 -0.01216 2 0.00275 2.67067 -0.00025 3 0.01018 0.00017 2.62908 ion 63 1 2.68128 0.00347 0.00928 2 0.00340 2.67812 0.00001 3 -0.01975 -0.00006 2.90823 ion 64 1 2.68146 -0.00342 0.00925 2 -0.00347 2.67810 0.00003 3 -0.01977 -0.00001 2.90820 ion 65 1 -2.69966 -0.00084 -0.00525 2 -0.00092 -2.69696 0.00037 3 0.00191 -0.00011 -2.73329 ion 66 1 -2.69974 0.00076 -0.00522 2 0.00092 -2.69674 -0.00020 3 0.00191 0.00014 -2.73334 ion 67 1 -2.65522 0.00635 0.00823 2 0.00632 -2.65181 -0.00007 3 0.00762 0.00011 -2.80393 ion 68 1 -2.65508 -0.00619 0.00816 2 -0.00608 -2.65192 0.00005 3 0.00742 -0.00000 -2.80401 ion 69 1 -2.69978 -0.00086 -0.00516 2 -0.00099 -2.69695 0.00043 3 0.00196 -0.00010 -2.73343 ion 70 1 -2.69994 0.00104 -0.00521 2 0.00105 -2.69695 -0.00032 3 0.00208 0.00022 -2.73336 ion 71 1 -2.65524 0.00634 0.00817 2 0.00624 -2.65178 0.00007 3 0.00747 0.00011 -2.80376 ion 72 1 -2.65516 -0.00640 0.00817 2 -0.00625 -2.65195 -0.00002 3 0.00756 -0.00005 -2.80387 ion 73 1 -2.69973 -0.00104 -0.00514 2 -0.00103 -2.69694 0.00030 3 0.00199 -0.00031 -2.73338 ion 74 1 -2.69984 0.00099 -0.00518 2 0.00103 -2.69682 -0.00021 3 0.00196 0.00018 -2.73339 ion 75 1 -2.65516 0.00634 0.00810 2 0.00634 -2.65179 0.00001 3 0.00776 0.00025 -2.80403 ion 76 1 -2.65511 -0.00630 0.00807 2 -0.00622 -2.65189 -0.00004 3 0.00760 -0.00012 -2.80395 ion 77 1 -2.69969 -0.00109 -0.00515 2 -0.00097 -2.69695 0.00017 3 0.00189 -0.00035 -2.73323 ion 78 1 -2.69970 0.00083 -0.00517 2 0.00089 -2.69686 -0.00020 3 0.00194 0.00026 -2.73357 ion 79 1 -2.65514 0.00629 0.00806 2 0.00624 -2.65186 -0.00000 3 0.00761 0.00017 -2.80387 ion 80 1 -2.65515 -0.00617 0.00820 2 -0.00626 -2.65187 -0.00001 3 0.00771 -0.00006 -2.80396 ion 81 1 -2.69972 -0.00105 -0.00503 2 -0.00102 -2.69687 0.00030 3 0.00203 -0.00038 -2.73335 ion 82 1 -2.69975 0.00087 -0.00511 2 0.00101 -2.69689 -0.00039 3 0.00196 0.00017 -2.73337 ion 83 1 -2.65524 0.00644 0.00820 2 0.00628 -2.65179 0.00017 3 0.00760 0.00011 -2.80387 ion 84 1 -2.65502 -0.00629 0.00817 2 -0.00614 -2.65193 -0.00010 3 0.00764 -0.00006 -2.80388 ion 85 1 -2.69968 -0.00101 -0.00512 2 -0.00105 -2.69687 0.00024 3 0.00207 -0.00034 -2.73332 ion 86 1 -2.69978 0.00083 -0.00521 2 0.00087 -2.69681 -0.00025 3 0.00189 0.00004 -2.73344 ion 87 1 -2.65512 0.00618 0.00814 2 0.00637 -2.65180 -0.00016 3 0.00762 0.00005 -2.80405 ion 88 1 -2.65519 -0.00602 0.00810 2 -0.00631 -2.65188 -0.00017 3 0.00762 0.00008 -2.80393 ion 89 1 -2.69968 -0.00082 -0.00528 2 -0.00088 -2.69702 0.00029 3 0.00198 -0.00024 -2.73328 ion 90 1 -2.69979 0.00086 -0.00520 2 0.00089 -2.69692 -0.00031 3 0.00199 0.00014 -2.73341 ion 91 1 -2.65519 0.00622 0.00817 2 0.00632 -2.65184 0.00004 3 0.00766 0.00012 -2.80405 ion 92 1 -2.65519 -0.00617 0.00804 2 -0.00621 -2.65198 -0.00008 3 0.00760 -0.00004 -2.80399 ion 93 1 -2.69963 -0.00087 -0.00528 2 -0.00082 -2.69702 0.00023 3 0.00188 -0.00015 -2.73340 ion 94 1 -2.69987 0.00084 -0.00509 2 0.00087 -2.69687 -0.00024 3 0.00188 0.00028 -2.73330 ion 95 1 -2.65529 0.00641 0.00814 2 0.00622 -2.65184 0.00007 3 0.00773 0.00013 -2.80397 ion 96 1 -2.65512 -0.00635 0.00820 2 -0.00620 -2.65196 0.00006 3 0.00760 -0.00015 -2.80403 ion 97 1 -2.69983 -0.00078 -0.00520 2 -0.00097 -2.69687 0.00020 3 0.00194 -0.00008 -2.73321 ion 98 1 -2.69981 0.00090 -0.00525 2 0.00093 -2.69680 -0.00028 3 0.00199 0.00032 -2.73327 ion 99 1 -2.65510 0.00622 0.00825 2 0.00642 -2.65184 0.00005 3 0.00759 0.00009 -2.80397 ion 100 1 -2.65516 -0.00615 0.00809 2 -0.00622 -2.65184 -0.00019 3 0.00766 0.00003 -2.80403 ion 101 1 -2.69973 -0.00072 -0.00529 2 -0.00093 -2.69691 0.00014 3 0.00186 -0.00024 -2.73339 ion 102 1 -2.69979 0.00096 -0.00508 2 0.00097 -2.69685 -0.00024 3 0.00210 0.00013 -2.73336 ion 103 1 -2.65529 0.00637 0.00820 2 0.00613 -2.65180 0.00000 3 0.00759 0.00003 -2.80364 ion 104 1 -2.65512 -0.00638 0.00821 2 -0.00621 -2.65191 0.00007 3 0.00759 -0.00004 -2.80374 ion 105 1 -2.69963 -0.00112 -0.00501 2 -0.00087 -2.69696 0.00035 3 0.00205 -0.00004 -2.73338 ion 106 1 -2.69980 0.00087 -0.00515 2 0.00102 -2.69695 -0.00024 3 0.00194 0.00018 -2.73338 ion 107 1 -2.65524 0.00638 0.00816 2 0.00617 -2.65191 0.00010 3 0.00748 0.00006 -2.80382 ion 108 1 -2.65506 -0.00631 0.00825 2 -0.00618 -2.65195 -0.00005 3 0.00762 -0.00021 -2.80378 ion 109 1 -2.69960 -0.00116 -0.00504 2 -0.00099 -2.69699 0.00039 3 0.00205 -0.00019 -2.73334 ion 110 1 -2.69979 0.00092 -0.00517 2 0.00092 -2.69695 -0.00030 3 0.00188 0.00026 -2.73333 ion 111 1 -2.65512 0.00632 0.00821 2 0.00632 -2.65171 0.00015 3 0.00760 -0.00006 -2.80396 ion 112 1 -2.65516 -0.00611 0.00824 2 -0.00622 -2.65189 0.00004 3 0.00764 -0.00009 -2.80392 ion 113 1 -2.69959 -0.00113 -0.00513 2 -0.00085 -2.69696 0.00018 3 0.00200 -0.00025 -2.73342 ion 114 1 -2.69983 0.00097 -0.00511 2 0.00089 -2.69699 -0.00030 3 0.00195 0.00014 -2.73336 ion 115 1 -2.65516 0.00630 0.00809 2 0.00628 -2.65176 0.00004 3 0.00762 0.00000 -2.80398 ion 116 1 -2.65511 -0.00627 0.00809 2 -0.00621 -2.65194 -0.00009 3 0.00769 0.00000 -2.80376 ion 117 1 -2.69955 -0.00112 -0.00502 2 -0.00093 -2.69696 0.00028 3 0.00211 -0.00008 -2.73341 ion 118 1 -2.69978 0.00086 -0.00524 2 0.00081 -2.69687 -0.00019 3 0.00197 0.00030 -2.73323 ion 119 1 -2.65523 0.00632 0.00829 2 0.00629 -2.65184 0.00000 3 0.00766 0.00018 -2.80402 ion 120 1 -2.65516 -0.00614 0.00823 2 -0.00617 -2.65196 -0.00001 3 0.00756 0.00003 -2.80400 ion 121 1 -2.69978 -0.00082 -0.00521 2 -0.00103 -2.69700 0.00029 3 0.00193 -0.00003 -2.73340 ion 122 1 -2.69974 0.00086 -0.00508 2 0.00089 -2.69690 -0.00025 3 0.00200 0.00022 -2.73337 ion 123 1 -2.65517 0.00637 0.00833 2 0.00629 -2.65184 0.00014 3 0.00760 0.00001 -2.80409 ion 124 1 -2.65517 -0.00611 0.00815 2 -0.00606 -2.65195 0.00002 3 0.00758 -0.00007 -2.80395 ion 125 1 -2.69985 -0.00074 -0.00528 2 -0.00108 -2.69688 0.00032 3 0.00197 -0.00004 -2.73336 ion 126 1 -2.69980 0.00092 -0.00516 2 0.00100 -2.69687 -0.00023 3 0.00188 0.00013 -2.73328 ion 127 1 -2.65513 0.00625 0.00807 2 0.00632 -2.65173 0.00009 3 0.00776 0.00001 -2.80395 ion 128 1 -2.65510 -0.00626 0.00812 2 -0.00631 -2.65193 -0.00008 3 0.00756 -0.00011 -2.80390 -------------------------------------------------------------------------------------------------------- LOOP+: cpu time 12094.2347: real time 12116.6270 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): 12143.381 User time (sec): 11993.518 System time (sec): 149.864 Elapsed time (sec): 12166.080 Maximum memory used (kb): 11812496. Average memory used (kb): N/A Minor page faults: 24727259 Major page faults: 0 Voluntary context switches: 227707