vasp.6.4.2 20Jul23 (build Jun 11 2024 05:00:41) complex executed on LinuxNV date 2024.11.23 11:25:46 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 0.125 0.084 0.250- 71 1.87 65 1.90 67 1.90 83 1.90 8 3.08 7 3.08 5 3.09 21 3.09 13 3.09 29 3.09 17 3.09 49 3.09 20 3.10 4 3.10 3 3.10 19 3.10 2 0.125 0.417 0.750- 76 1.88 92 1.88 66 1.90 72 1.92 6 3.09 14 3.09 22 3.09 30 3.09 18 3.09 50 3.09 11 3.09 27 3.09 12 3.09 28 3.09 7 3.10 8 3.10 3 0.000 0.999 1.000- 74 1.88 122 1.88 67 1.90 70 1.92 13 3.08 7 3.09 15 3.09 55 3.09 63 3.09 19 3.09 51 3.09 58 3.09 10 3.09 1 3.10 49 3.10 6 3.10 4 0.000 0.999 0.500- 77 1.86 68 1.90 65 1.90 113 1.90 13 3.08 16 3.09 64 3.09 56 3.09 8 3.09 20 3.09 52 3.09 58 3.09 10 3.09 1 3.10 49 3.10 6 3.10 5 0.000 0.334 0.250- 75 1.87 69 1.90 71 1.90 119 1.90 12 3.08 11 3.08 1 3.09 49 3.09 9 3.09 57 3.09 53 3.09 21 3.09 56 3.10 8 3.10 7 3.10 55 3.10 6 0.000 0.167 0.750- 72 1.88 120 1.88 70 1.90 68 1.92 2 3.09 10 3.09 50 3.09 58 3.09 54 3.09 22 3.09 55 3.09 7 3.09 56 3.09 8 3.09 3 3.10 4 3.10 7 0.125 0.249 1.000- 70 1.88 86 1.88 71 1.90 66 1.92 1 3.08 3 3.09 11 3.09 19 3.09 27 3.09 23 3.09 55 3.09 22 3.09 6 3.09 5 3.10 21 3.10 2 3.10 8 0.125 0.249 0.500- 65 1.86 72 1.90 69 1.90 85 1.90 1 3.08 12 3.09 28 3.09 20 3.09 4 3.09 24 3.09 56 3.09 22 3.09 6 3.09 5 3.10 21 3.10 2 3.10 9 0.125 0.584 0.250- 79 1.87 73 1.90 75 1.90 91 1.90 16 3.08 15 3.08 5 3.09 13 3.09 21 3.09 29 3.09 25 3.09 57 3.09 12 3.10 28 3.10 27 3.10 11 3.10 10 0.125 0.917 0.750- 68 1.88 84 1.88 74 1.90 80 1.92 6 3.09 14 3.09 22 3.09 30 3.09 26 3.09 58 3.09 3 3.09 19 3.09 4 3.09 20 3.09 15 3.10 16 3.10 11 0.000 0.499 1.000- 66 1.88 114 1.88 75 1.90 78 1.92 5 3.08 7 3.09 15 3.09 55 3.09 63 3.09 59 3.09 27 3.09 50 3.09 2 3.09 9 3.10 57 3.10 14 3.10 12 0.000 0.499 0.500- 69 1.86 76 1.90 73 1.90 121 1.90 5 3.08 8 3.09 16 3.09 56 3.09 64 3.09 60 3.09 28 3.09 50 3.09 2 3.09 9 3.10 57 3.10 14 3.10 13 0.000 0.834 0.250- 67 1.87 77 1.90 79 1.90 127 1.90 4 3.08 3 3.08 9 3.09 57 3.09 49 3.09 1 3.09 29 3.09 61 3.09 16 3.10 64 3.10 63 3.10 15 3.10 14 0.000 0.667 0.750- 80 1.88 128 1.88 78 1.90 76 1.92 2 3.09 10 3.09 50 3.09 58 3.09 30 3.09 62 3.09 15 3.09 63 3.09 16 3.09 64 3.09 11 3.10 12 3.10 15 0.125 0.749 1.000- 78 1.88 94 1.88 79 1.90 74 1.92 9 3.08 3 3.09 11 3.09 19 3.09 27 3.09 31 3.09 63 3.09 14 3.09 30 3.09 29 3.10 13 3.10 10 3.10 16 0.125 0.749 0.500- 73 1.86 80 1.90 77 1.90 93 1.90 9 3.08 4 3.09 20 3.09 12 3.09 28 3.09 32 3.09 64 3.09 14 3.09 30 3.09 29 3.10 13 3.10 10 3.10 17 0.375 0.084 0.250- 87 1.87 81 1.90 83 1.90 99 1.90 24 3.08 23 3.08 21 3.09 37 3.09 29 3.09 45 3.09 1 3.09 33 3.09 20 3.10 36 3.10 35 3.10 19 3.10 18 0.375 0.417 0.750- 92 1.88 108 1.88 82 1.90 88 1.92 22 3.09 30 3.09 38 3.09 46 3.09 2 3.09 34 3.09 43 3.09 27 3.09 44 3.09 28 3.09 23 3.10 24 3.10 19 0.250 0.999 1.000- 74 1.88 90 1.88 83 1.90 86 1.92 29 3.08 15 3.09 23 3.09 7 3.09 31 3.09 3 3.09 35 3.09 26 3.09 10 3.09 17 3.10 1 3.10 22 3.10 20 0.250 0.999 0.500- 93 1.86 84 1.90 65 1.90 81 1.90 29 3.08 16 3.09 32 3.09 8 3.09 24 3.09 4 3.09 36 3.09 26 3.09 10 3.09 17 3.10 1 3.10 22 3.10 21 0.250 0.334 0.250- 91 1.87 85 1.90 87 1.90 71 1.90 28 3.08 27 3.08 1 3.09 17 3.09 9 3.09 25 3.09 5 3.09 37 3.09 8 3.10 24 3.10 23 3.10 7 3.10 22 0.250 0.167 0.750- 72 1.88 88 1.88 86 1.90 84 1.92 2 3.09 10 3.09 18 3.09 26 3.09 6 3.09 38 3.09 7 3.09 23 3.09 8 3.09 24 3.09 19 3.10 20 3.10 23 0.375 0.249 1.000- 86 1.88 102 1.88 87 1.90 82 1.92 17 3.08 19 3.09 27 3.09 35 3.09 43 3.09 39 3.09 7 3.09 22 3.09 38 3.09 37 3.10 21 3.10 18 3.10 24 0.375 0.249 0.500- 81 1.86 88 1.90 85 1.90 101 1.90 17 3.08 28 3.09 44 3.09 36 3.09 20 3.09 40 3.09 8 3.09 22 3.09 38 3.09 37 3.10 21 3.10 18 3.10 25 0.375 0.584 0.250- 95 1.87 89 1.90 91 1.90 107 1.90 32 3.08 31 3.08 21 3.09 29 3.09 37 3.09 45 3.09 41 3.09 9 3.09 44 3.10 28 3.10 27 3.10 43 3.10 26 0.375 0.917 0.750- 84 1.88 100 1.88 90 1.90 96 1.92 22 3.09 30 3.09 38 3.09 46 3.09 42 3.09 10 3.09 35 3.09 19 3.09 36 3.09 20 3.09 31 3.10 32 3.10 27 0.250 0.499 1.000- 66 1.88 82 1.88 91 1.90 94 1.92 21 3.08 15 3.09 7 3.09 23 3.09 31 3.09 11 3.09 43 3.09 2 3.09 18 3.09 9 3.10 25 3.10 30 3.10 28 0.250 0.499 0.500- 85 1.86 92 1.90 89 1.90 73 1.90 21 3.08 16 3.09 8 3.09 24 3.09 32 3.09 12 3.09 44 3.09 2 3.09 18 3.09 9 3.10 25 3.10 30 3.10 29 0.250 0.834 0.250- 83 1.87 93 1.90 79 1.90 95 1.90 20 3.08 19 3.08 9 3.09 25 3.09 17 3.09 1 3.09 13 3.09 45 3.09 32 3.10 16 3.10 15 3.10 31 3.10 30 0.250 0.667 0.750- 80 1.88 96 1.88 94 1.90 92 1.92 2 3.09 10 3.09 18 3.09 26 3.09 14 3.09 46 3.09 31 3.09 15 3.09 32 3.09 16 3.09 27 3.10 28 3.10 31 0.375 0.749 1.000- 94 1.88 110 1.88 95 1.90 90 1.92 25 3.08 19 3.09 27 3.09 35 3.09 43 3.09 15 3.09 47 3.09 46 3.09 30 3.09 29 3.10 45 3.10 26 3.10 32 0.375 0.749 0.500- 89 1.86 96 1.90 93 1.90 109 1.90 25 3.08 20 3.09 36 3.09 28 3.09 44 3.09 16 3.09 48 3.09 46 3.09 30 3.09 29 3.10 45 3.10 26 3.10 33 0.625 0.084 0.250- 103 1.87 97 1.90 99 1.90 115 1.90 40 3.08 39 3.08 37 3.09 53 3.09 45 3.09 61 3.09 17 3.09 49 3.09 36 3.10 52 3.10 51 3.10 35 3.10 34 0.625 0.417 0.750- 108 1.88 124 1.88 98 1.90 104 1.92 38 3.09 46 3.09 54 3.09 62 3.09 18 3.09 50 3.09 59 3.09 43 3.09 60 3.09 44 3.09 39 3.10 40 3.10 35 0.500 0.999 1.000- 90 1.88 106 1.88 99 1.90 102 1.92 45 3.08 31 3.09 39 3.09 23 3.09 47 3.09 19 3.09 51 3.09 42 3.09 26 3.09 33 3.10 17 3.10 38 3.10 36 0.500 0.999 0.500- 109 1.86 100 1.90 81 1.90 97 1.90 45 3.08 32 3.09 48 3.09 24 3.09 40 3.09 20 3.09 52 3.09 42 3.09 26 3.09 33 3.10 17 3.10 38 3.10 37 0.500 0.334 0.250- 107 1.87 101 1.90 103 1.90 87 1.90 44 3.08 43 3.08 17 3.09 33 3.09 25 3.09 41 3.09 21 3.09 53 3.09 24 3.10 40 3.10 39 3.10 23 3.10 38 0.500 0.167 0.750- 88 1.88 104 1.88 102 1.90 100 1.92 18 3.09 26 3.09 34 3.09 42 3.09 22 3.09 54 3.09 23 3.09 39 3.09 24 3.09 40 3.09 35 3.10 36 3.10 39 0.625 0.249 1.000- 102 1.88 118 1.88 103 1.90 98 1.92 33 3.08 35 3.09 43 3.09 51 3.09 59 3.09 55 3.09 23 3.09 38 3.09 54 3.09 53 3.10 37 3.10 34 3.10 40 0.625 0.249 0.500- 97 1.86 104 1.90 101 1.90 117 1.90 33 3.08 44 3.09 60 3.09 52 3.09 36 3.09 56 3.09 24 3.09 38 3.09 54 3.09 53 3.10 37 3.10 34 3.10 41 0.625 0.584 0.250- 111 1.87 105 1.90 107 1.90 123 1.90 48 3.08 47 3.08 37 3.09 45 3.09 53 3.09 61 3.09 57 3.09 25 3.09 60 3.10 44 3.10 43 3.10 59 3.10 42 0.625 0.917 0.750- 100 1.88 116 1.88 106 1.90 112 1.92 38 3.09 46 3.09 54 3.09 62 3.09 58 3.09 26 3.09 51 3.09 35 3.09 52 3.09 36 3.09 47 3.10 48 3.10 43 0.500 0.499 1.000- 82 1.88 98 1.88 107 1.90 110 1.92 37 3.08 31 3.09 23 3.09 39 3.09 47 3.09 27 3.09 59 3.09 18 3.09 34 3.09 25 3.10 41 3.10 46 3.10 44 0.500 0.499 0.500- 101 1.86 108 1.90 105 1.90 89 1.90 37 3.08 32 3.09 24 3.09 40 3.09 48 3.09 28 3.09 60 3.09 18 3.09 34 3.09 25 3.10 41 3.10 46 3.10 45 0.500 0.834 0.250- 99 1.87 109 1.90 95 1.90 111 1.90 36 3.08 35 3.08 25 3.09 41 3.09 33 3.09 17 3.09 29 3.09 61 3.09 48 3.10 32 3.10 31 3.10 47 3.10 46 0.500 0.667 0.750- 96 1.88 112 1.88 110 1.90 108 1.92 18 3.09 26 3.09 34 3.09 42 3.09 30 3.09 62 3.09 47 3.09 31 3.09 48 3.09 32 3.09 43 3.10 44 3.10 47 0.625 0.749 1.000- 110 1.88 126 1.88 111 1.90 106 1.92 41 3.08 35 3.09 43 3.09 51 3.09 59 3.09 31 3.09 63 3.09 62 3.09 46 3.09 45 3.10 61 3.10 42 3.10 48 0.625 0.749 0.500- 105 1.86 112 1.90 109 1.90 125 1.90 41 3.08 36 3.09 52 3.09 44 3.09 60 3.09 32 3.09 64 3.09 62 3.09 46 3.09 45 3.10 61 3.10 42 3.10 49 0.875 0.084 0.250- 119 1.87 113 1.90 115 1.90 67 1.90 56 3.08 55 3.08 5 3.09 53 3.09 13 3.09 61 3.09 1 3.09 33 3.09 4 3.10 52 3.10 51 3.10 3 3.10 50 0.875 0.417 0.750- 76 1.88 124 1.88 114 1.90 120 1.92 6 3.09 14 3.09 54 3.09 62 3.09 2 3.09 34 3.09 59 3.09 11 3.09 60 3.09 12 3.09 55 3.10 56 3.10 51 0.750 0.999 1.000- 106 1.88 122 1.88 115 1.90 118 1.92 61 3.08 47 3.09 55 3.09 39 3.09 63 3.09 35 3.09 3 3.09 42 3.09 58 3.09 33 3.10 49 3.10 54 3.10 52 0.750 0.999 0.500- 125 1.86 116 1.90 97 1.90 113 1.90 61 3.08 48 3.09 64 3.09 40 3.09 56 3.09 36 3.09 4 3.09 42 3.09 58 3.09 33 3.10 49 3.10 54 3.10 53 0.750 0.334 0.250- 123 1.87 117 1.90 119 1.90 103 1.90 60 3.08 59 3.08 33 3.09 49 3.09 41 3.09 57 3.09 37 3.09 5 3.09 56 3.10 40 3.10 39 3.10 55 3.10 54 0.750 0.167 0.750- 104 1.88 120 1.88 118 1.90 116 1.92 34 3.09 42 3.09 50 3.09 58 3.09 38 3.09 6 3.09 55 3.09 39 3.09 56 3.09 40 3.09 51 3.10 52 3.10 55 0.875 0.249 1.000- 70 1.88 118 1.88 119 1.90 114 1.92 49 3.08 11 3.09 3 3.09 51 3.09 59 3.09 39 3.09 7 3.09 54 3.09 6 3.09 5 3.10 53 3.10 50 3.10 56 0.875 0.249 0.500- 113 1.86 120 1.90 117 1.90 69 1.90 49 3.08 12 3.09 60 3.09 52 3.09 4 3.09 40 3.09 8 3.09 54 3.09 6 3.09 5 3.10 53 3.10 50 3.10 57 0.875 0.584 0.250- 127 1.87 121 1.90 123 1.90 75 1.90 64 3.08 63 3.08 53 3.09 61 3.09 5 3.09 13 3.09 9 3.09 41 3.09 60 3.10 12 3.10 11 3.10 59 3.10 58 0.875 0.917 0.750- 68 1.88 116 1.88 122 1.90 128 1.92 6 3.09 14 3.09 54 3.09 62 3.09 10 3.09 42 3.09 3 3.09 51 3.09 4 3.09 52 3.09 63 3.10 64 3.10 59 0.750 0.499 1.000- 98 1.88 114 1.88 123 1.90 126 1.92 53 3.08 47 3.09 39 3.09 55 3.09 63 3.09 11 3.09 43 3.09 50 3.09 34 3.09 57 3.10 41 3.10 62 3.10 60 0.750 0.499 0.500- 117 1.86 124 1.90 121 1.90 105 1.90 53 3.08 48 3.09 40 3.09 56 3.09 64 3.09 12 3.09 44 3.09 50 3.09 34 3.09 57 3.10 41 3.10 62 3.10 61 0.750 0.834 0.250- 115 1.87 125 1.90 111 1.90 127 1.90 52 3.08 51 3.08 41 3.09 57 3.09 49 3.09 33 3.09 13 3.09 45 3.09 48 3.10 64 3.10 63 3.10 47 3.10 62 0.750 0.667 0.750- 112 1.88 128 1.88 126 1.90 124 1.92 34 3.09 42 3.09 50 3.09 58 3.09 14 3.09 46 3.09 47 3.09 63 3.09 48 3.09 64 3.09 59 3.10 60 3.10 63 0.875 0.749 1.000- 78 1.88 126 1.88 127 1.90 122 1.92 57 3.08 11 3.09 51 3.09 3 3.09 59 3.09 47 3.09 15 3.09 14 3.09 62 3.09 61 3.10 13 3.10 58 3.10 64 0.875 0.749 0.500- 121 1.86 128 1.90 125 1.90 77 1.90 57 3.08 52 3.09 4 3.09 12 3.09 60 3.09 48 3.09 16 3.09 14 3.09 62 3.09 61 3.10 13 3.10 58 3.10 65 0.125 0.085 0.438- 8 1.86 1 1.90 4 1.90 20 1.90 66 0.125 0.419 0.938- 11 1.88 27 1.88 2 1.90 7 1.92 67 0.000 0.998 0.187- 13 1.87 3 1.90 1 1.90 49 1.90 68 0.000 0.998 0.687- 10 1.88 58 1.88 4 1.90 6 1.92 69 0.000 0.335 0.438- 12 1.86 5 1.90 8 1.90 56 1.90 70 0.000 0.169 0.938- 7 1.88 55 1.88 6 1.90 3 1.92 71 0.125 0.248 0.187- 1 1.87 7 1.90 5 1.90 21 1.90 72 0.125 0.248 0.687- 6 1.88 22 1.88 8 1.90 2 1.92 73 0.125 0.585 0.438- 16 1.86 9 1.90 12 1.90 28 1.90 74 0.125 0.919 0.938- 3 1.88 19 1.88 10 1.90 15 1.92 75 0.000 0.498 0.187- 5 1.87 11 1.90 9 1.90 57 1.90 76 0.000 0.498 0.687- 2 1.88 50 1.88 12 1.90 14 1.92 77 0.000 0.835 0.438- 4 1.86 13 1.90 16 1.90 64 1.90 78 0.000 0.669 0.938- 15 1.88 63 1.88 14 1.90 11 1.92 79 0.125 0.748 0.187- 9 1.87 15 1.90 13 1.90 29 1.90 80 0.125 0.748 0.687- 14 1.88 30 1.88 16 1.90 10 1.92 81 0.375 0.085 0.438- 24 1.86 17 1.90 20 1.90 36 1.90 82 0.375 0.419 0.938- 27 1.88 43 1.88 18 1.90 23 1.92 83 0.250 0.998 0.187- 29 1.87 19 1.90 1 1.90 17 1.90 84 0.250 0.998 0.687- 10 1.88 26 1.88 20 1.90 22 1.92 85 0.250 0.335 0.438- 28 1.86 21 1.90 24 1.90 8 1.90 86 0.250 0.169 0.938- 7 1.88 23 1.88 22 1.90 19 1.92 87 0.375 0.248 0.187- 17 1.87 23 1.90 21 1.90 37 1.90 88 0.375 0.248 0.687- 22 1.88 38 1.88 24 1.90 18 1.92 89 0.375 0.585 0.438- 32 1.86 25 1.90 28 1.90 44 1.90 90 0.375 0.919 0.938- 19 1.88 35 1.88 26 1.90 31 1.92 91 0.250 0.498 0.187- 21 1.87 27 1.90 25 1.90 9 1.90 92 0.250 0.498 0.687- 2 1.88 18 1.88 28 1.90 30 1.92 93 0.250 0.835 0.438- 20 1.86 29 1.90 16 1.90 32 1.90 94 0.250 0.669 0.938- 15 1.88 31 1.88 30 1.90 27 1.92 95 0.375 0.748 0.187- 25 1.87 31 1.90 29 1.90 45 1.90 96 0.375 0.748 0.687- 30 1.88 46 1.88 32 1.90 26 1.92 97 0.625 0.085 0.438- 40 1.86 33 1.90 36 1.90 52 1.90 98 0.625 0.419 0.938- 43 1.88 59 1.88 34 1.90 39 1.92 99 0.500 0.998 0.187- 45 1.87 35 1.90 17 1.90 33 1.90 100 0.500 0.998 0.687- 26 1.88 42 1.88 36 1.90 38 1.92 101 0.500 0.335 0.438- 44 1.86 37 1.90 40 1.90 24 1.90 102 0.500 0.169 0.938- 23 1.88 39 1.88 38 1.90 35 1.92 103 0.625 0.248 0.187- 33 1.87 39 1.90 37 1.90 53 1.90 104 0.625 0.248 0.687- 38 1.88 54 1.88 40 1.90 34 1.92 105 0.625 0.585 0.438- 48 1.86 41 1.90 44 1.90 60 1.90 106 0.625 0.919 0.938- 35 1.88 51 1.88 42 1.90 47 1.92 107 0.500 0.498 0.187- 37 1.87 43 1.90 41 1.90 25 1.90 108 0.500 0.498 0.687- 18 1.88 34 1.88 44 1.90 46 1.92 109 0.500 0.835 0.438- 36 1.86 45 1.90 32 1.90 48 1.90 110 0.500 0.669 0.938- 31 1.88 47 1.88 46 1.90 43 1.92 111 0.625 0.748 0.187- 41 1.87 47 1.90 45 1.90 61 1.90 112 0.625 0.748 0.687- 46 1.88 62 1.88 48 1.90 42 1.92 113 0.875 0.085 0.438- 56 1.86 49 1.90 52 1.90 4 1.90 114 0.875 0.419 0.938- 11 1.88 59 1.88 50 1.90 55 1.92 115 0.750 0.998 0.187- 61 1.87 51 1.90 33 1.90 49 1.90 116 0.750 0.998 0.687- 42 1.88 58 1.88 52 1.90 54 1.92 117 0.750 0.335 0.438- 60 1.86 53 1.90 56 1.90 40 1.90 118 0.750 0.169 0.938- 39 1.88 55 1.88 54 1.90 51 1.92 119 0.875 0.248 0.187- 49 1.87 55 1.90 53 1.90 5 1.90 120 0.875 0.248 0.687- 6 1.88 54 1.88 56 1.90 50 1.92 121 0.875 0.585 0.438- 64 1.86 57 1.90 60 1.90 12 1.90 122 0.875 0.919 0.938- 3 1.88 51 1.88 58 1.90 63 1.92 123 0.750 0.498 0.187- 53 1.87 59 1.90 57 1.90 41 1.90 124 0.750 0.498 0.687- 34 1.88 50 1.88 60 1.90 62 1.92 125 0.750 0.835 0.438- 52 1.86 61 1.90 48 1.90 64 1.90 126 0.750 0.669 0.938- 47 1.88 63 1.88 62 1.90 59 1.92 127 0.875 0.748 0.187- 57 1.87 63 1.90 61 1.90 13 1.90 128 0.875 0.748 0.687- 14 1.88 62 1.88 64 1.90 58 1.92 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1335.8603 direct lattice vectors reciprocal lattice vectors 12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000 0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000 0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925 length of vectors 12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925 position of ions in fractional coordinates (direct lattice) 0.125000000 0.084025200 0.249905000 0.125000000 0.417358000 0.749905000 0.000000000 0.999277000 0.999848000 0.000000000 0.999276927 0.499848000 0.000000000 0.334025000 0.249905000 0.000000000 0.167358000 0.749905000 0.125000000 0.249277000 0.999848000 0.125000000 0.249277000 0.499848000 0.125000000 0.584025000 0.249905000 0.125000000 0.917358000 0.749905000 0.000000000 0.499277000 0.999848000 0.000000000 0.499277000 0.499848000 0.000000000 0.834025000 0.249905000 0.000000000 0.667358000 0.749905000 0.125000000 0.749277000 0.999848000 0.125000000 0.749277000 0.499848000 0.375000000 0.084025200 0.249905000 0.375000000 0.417358000 0.749905000 0.250000000 0.999277000 0.999848000 0.250000000 0.999276927 0.499848000 0.250000000 0.334025000 0.249905000 0.250000000 0.167358000 0.749905000 0.375000000 0.249277000 0.999848000 0.375000000 0.249277000 0.499848000 0.375000000 0.584025000 0.249905000 0.375000000 0.917358000 0.749905000 0.250000000 0.499277000 0.999848000 0.250000000 0.499277000 0.499848000 0.250000000 0.834025000 0.249905000 0.250000000 0.667358000 0.749905000 0.375000000 0.749277000 0.999848000 0.375000000 0.749277000 0.499848000 0.625000000 0.084025200 0.249905000 0.625000000 0.417358000 0.749905000 0.500000000 0.999277000 0.999848000 0.500000000 0.999276927 0.499848000 0.500000000 0.334025000 0.249905000 0.500000000 0.167358000 0.749905000 0.625000000 0.249277000 0.999848000 0.625000000 0.249277000 0.499848000 0.625000000 0.584025000 0.249905000 0.625000000 0.917358000 0.749905000 0.500000000 0.499277000 0.999848000 0.500000000 0.499277000 0.499848000 0.500000000 0.834025000 0.249905000 0.500000000 0.667358000 0.749905000 0.625000000 0.749277000 0.999848000 0.625000000 0.749277000 0.499848000 0.875000000 0.084025200 0.249905000 0.875000000 0.417358000 0.749905000 0.750000000 0.999277000 0.999848000 0.750000000 0.999276927 0.499848000 0.750000000 0.334025000 0.249905000 0.750000000 0.167358000 0.749905000 0.875000000 0.249277000 0.999848000 0.875000000 0.249277000 0.499848000 0.875000000 0.584025000 0.249905000 0.875000000 0.917358000 0.749905000 0.750000000 0.499277000 0.999848000 0.750000000 0.499277000 0.499848000 0.750000000 0.834025000 0.249905000 0.750000000 0.667358000 0.749905000 0.875000000 0.749277000 0.999848000 0.875000000 0.749277000 0.499848000 0.125000000 0.085203100 0.437941000 0.125000000 0.418536000 0.937941000 0.000000000 0.998204000 0.187296000 0.000000000 0.998203510 0.687296000 0.000000000 0.335203000 0.437941000 0.000000000 0.168536000 0.937941000 0.125000000 0.248204000 0.187296000 0.125000000 0.248204000 0.687296000 0.125000000 0.585203000 0.437941000 0.125000000 0.918536000 0.937941000 0.000000000 0.498204000 0.187296000 0.000000000 0.498204000 0.687296000 0.000000000 0.835203000 0.437941000 0.000000000 0.668536000 0.937941000 0.125000000 0.748204000 0.187296000 0.125000000 0.748204000 0.687296000 0.375000000 0.085203100 0.437941000 0.375000000 0.418536000 0.937941000 0.250000000 0.998204000 0.187296000 0.250000000 0.998203510 0.687296000 0.250000000 0.335203000 0.437941000 0.250000000 0.168536000 0.937941000 0.375000000 0.248204000 0.187296000 0.375000000 0.248204000 0.687296000 0.375000000 0.585203000 0.437941000 0.375000000 0.918536000 0.937941000 0.250000000 0.498204000 0.187296000 0.250000000 0.498204000 0.687296000 0.250000000 0.835203000 0.437941000 0.250000000 0.668536000 0.937941000 0.375000000 0.748204000 0.187296000 0.375000000 0.748204000 0.687296000 0.625000000 0.085203100 0.437941000 0.625000000 0.418536000 0.937941000 0.500000000 0.998204000 0.187296000 0.500000000 0.998203510 0.687296000 0.500000000 0.335203000 0.437941000 0.500000000 0.168536000 0.937941000 0.625000000 0.248204000 0.187296000 0.625000000 0.248204000 0.687296000 0.625000000 0.585203000 0.437941000 0.625000000 0.918536000 0.937941000 0.500000000 0.498204000 0.187296000 0.500000000 0.498204000 0.687296000 0.500000000 0.835203000 0.437941000 0.500000000 0.668536000 0.937941000 0.625000000 0.748204000 0.187296000 0.625000000 0.748204000 0.687296000 0.875000000 0.085203100 0.437941000 0.875000000 0.418536000 0.937941000 0.750000000 0.998204000 0.187296000 0.750000000 0.998203510 0.687296000 0.750000000 0.335203000 0.437941000 0.750000000 0.168536000 0.937941000 0.875000000 0.248204000 0.187296000 0.875000000 0.248204000 0.687296000 0.875000000 0.585203000 0.437941000 0.875000000 0.918536000 0.937941000 0.750000000 0.498204000 0.187296000 0.750000000 0.498204000 0.687296000 0.750000000 0.835203000 0.437941000 0.750000000 0.668536000 0.937941000 0.875000000 0.748204000 0.187296000 0.875000000 0.748204000 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) 0.12500000 0.08402520 0.24990500 0.12500000 0.41735800 0.74990500 0.00000000 0.99927700 0.99984800 0.00000000 0.99927693 0.49984800 0.00000000 0.33402500 0.24990500 0.00000000 0.16735800 0.74990500 0.12500000 0.24927700 0.99984800 0.12500000 0.24927700 0.49984800 0.12500000 0.58402500 0.24990500 0.12500000 0.91735800 0.74990500 0.00000000 0.49927700 0.99984800 0.00000000 0.49927700 0.49984800 0.00000000 0.83402500 0.24990500 0.00000000 0.66735800 0.74990500 0.12500000 0.74927700 0.99984800 0.12500000 0.74927700 0.49984800 0.37500000 0.08402520 0.24990500 0.37500000 0.41735800 0.74990500 0.25000000 0.99927700 0.99984800 0.25000000 0.99927693 0.49984800 0.25000000 0.33402500 0.24990500 0.25000000 0.16735800 0.74990500 0.37500000 0.24927700 0.99984800 0.37500000 0.24927700 0.49984800 0.37500000 0.58402500 0.24990500 0.37500000 0.91735800 0.74990500 0.25000000 0.49927700 0.99984800 0.25000000 0.49927700 0.49984800 0.25000000 0.83402500 0.24990500 0.25000000 0.66735800 0.74990500 0.37500000 0.74927700 0.99984800 0.37500000 0.74927700 0.49984800 0.62500000 0.08402520 0.24990500 0.62500000 0.41735800 0.74990500 0.50000000 0.99927700 0.99984800 0.50000000 0.99927693 0.49984800 0.50000000 0.33402500 0.24990500 0.50000000 0.16735800 0.74990500 0.62500000 0.24927700 0.99984800 0.62500000 0.24927700 0.49984800 0.62500000 0.58402500 0.24990500 0.62500000 0.91735800 0.74990500 0.50000000 0.49927700 0.99984800 0.50000000 0.49927700 0.49984800 0.50000000 0.83402500 0.24990500 0.50000000 0.66735800 0.74990500 0.62500000 0.74927700 0.99984800 0.62500000 0.74927700 0.49984800 0.87500000 0.08402520 0.24990500 0.87500000 0.41735800 0.74990500 0.75000000 0.99927700 0.99984800 0.75000000 0.99927693 0.49984800 0.75000000 0.33402500 0.24990500 0.75000000 0.16735800 0.74990500 0.87500000 0.24927700 0.99984800 0.87500000 0.24927700 0.49984800 0.87500000 0.58402500 0.24990500 0.87500000 0.91735800 0.74990500 0.75000000 0.49927700 0.99984800 0.75000000 0.49927700 0.49984800 0.75000000 0.83402500 0.24990500 0.75000000 0.66735800 0.74990500 0.87500000 0.74927700 0.99984800 0.87500000 0.74927700 0.49984800 0.12500000 0.08520310 0.43794100 0.12500000 0.41853600 0.93794100 0.00000000 0.99820400 0.18729600 0.00000000 0.99820351 0.68729600 0.00000000 0.33520300 0.43794100 0.00000000 0.16853600 0.93794100 0.12500000 0.24820400 0.18729600 0.12500000 0.24820400 0.68729600 0.12500000 0.58520300 0.43794100 0.12500000 0.91853600 0.93794100 0.00000000 0.49820400 0.18729600 0.00000000 0.49820400 0.68729600 0.00000000 0.83520300 0.43794100 0.00000000 0.66853600 0.93794100 0.12500000 0.74820400 0.18729600 0.12500000 0.74820400 0.68729600 0.37500000 0.08520310 0.43794100 0.37500000 0.41853600 0.93794100 0.25000000 0.99820400 0.18729600 0.25000000 0.99820351 0.68729600 0.25000000 0.33520300 0.43794100 0.25000000 0.16853600 0.93794100 0.37500000 0.24820400 0.18729600 0.37500000 0.24820400 0.68729600 0.37500000 0.58520300 0.43794100 0.37500000 0.91853600 0.93794100 0.25000000 0.49820400 0.18729600 0.25000000 0.49820400 0.68729600 0.25000000 0.83520300 0.43794100 0.25000000 0.66853600 0.93794100 0.37500000 0.74820400 0.18729600 0.37500000 0.74820400 0.68729600 0.62500000 0.08520310 0.43794100 0.62500000 0.41853600 0.93794100 0.50000000 0.99820400 0.18729600 0.50000000 0.99820351 0.68729600 0.50000000 0.33520300 0.43794100 0.50000000 0.16853600 0.93794100 0.62500000 0.24820400 0.18729600 0.62500000 0.24820400 0.68729600 0.62500000 0.58520300 0.43794100 0.62500000 0.91853600 0.93794100 0.50000000 0.49820400 0.18729600 0.50000000 0.49820400 0.68729600 0.50000000 0.83520300 0.43794100 0.50000000 0.66853600 0.93794100 0.62500000 0.74820400 0.18729600 0.62500000 0.74820400 0.68729600 0.87500000 0.08520310 0.43794100 0.87500000 0.41853600 0.93794100 0.75000000 0.99820400 0.18729600 0.75000000 0.99820351 0.68729600 0.75000000 0.33520300 0.43794100 0.75000000 0.16853600 0.93794100 0.87500000 0.24820400 0.18729600 0.87500000 0.24820400 0.68729600 0.87500000 0.58520300 0.43794100 0.87500000 0.91853600 0.93794100 0.75000000 0.49820400 0.18729600 0.75000000 0.49820400 0.68729600 0.75000000 0.83520300 0.43794100 0.75000000 0.66853600 0.93794100 0.87500000 0.74820400 0.18729600 0.87500000 0.74820400 0.68729600 position of ions in cartesian coordinates (Angst): 1.54402500 0.89884277 2.52648957 1.54402500 4.46460373 7.58138957 0.00000000 10.68956585 10.10826331 0.00000000 10.68956507 5.05336331 0.00000000 3.57316563 2.52648957 0.00000000 1.79027873 7.58138957 1.54402500 2.66659085 10.10826331 1.54402500 2.66659085 5.05336331 1.54402500 6.24749063 2.52648957 1.54402500 9.81325373 7.58138957 0.00000000 5.34091585 10.10826331 0.00000000 5.34091585 5.05336331 0.00000000 8.92181563 2.52648957 0.00000000 7.13892873 7.58138957 1.54402500 8.01524085 10.10826331 1.54402500 8.01524085 5.05336331 4.63207500 0.89884277 2.52648957 4.63207500 4.46460373 7.58138957 3.08805000 10.68956585 10.10826331 3.08805000 10.68956507 5.05336331 3.08805000 3.57316563 2.52648957 3.08805000 1.79027873 7.58138957 4.63207500 2.66659085 10.10826331 4.63207500 2.66659085 5.05336331 4.63207500 6.24749063 2.52648957 4.63207500 9.81325373 7.58138957 3.08805000 5.34091585 10.10826331 3.08805000 5.34091585 5.05336331 3.08805000 8.92181563 2.52648957 3.08805000 7.13892873 7.58138957 4.63207500 8.01524085 10.10826331 4.63207500 8.01524085 5.05336331 7.72012500 0.89884277 2.52648957 7.72012500 4.46460373 7.58138957 6.17610000 10.68956585 10.10826331 6.17610000 10.68956507 5.05336331 6.17610000 3.57316563 2.52648957 6.17610000 1.79027873 7.58138957 7.72012500 2.66659085 10.10826331 7.72012500 2.66659085 5.05336331 7.72012500 6.24749063 2.52648957 7.72012500 9.81325373 7.58138957 6.17610000 5.34091585 10.10826331 6.17610000 5.34091585 5.05336331 6.17610000 8.92181563 2.52648957 6.17610000 7.13892873 7.58138957 7.72012500 8.01524085 10.10826331 7.72012500 8.01524085 5.05336331 10.80817500 0.89884277 2.52648957 10.80817500 4.46460373 7.58138957 9.26415000 10.68956585 10.10826331 9.26415000 10.68956507 5.05336331 9.26415000 3.57316563 2.52648957 9.26415000 1.79027873 7.58138957 10.80817500 2.66659085 10.10826331 10.80817500 2.66659085 5.05336331 10.80817500 6.24749063 2.52648957 10.80817500 9.81325373 7.58138957 9.26415000 5.34091585 10.10826331 9.26415000 5.34091585 5.05336331 9.26415000 8.92181563 2.52648957 9.26415000 7.13892873 7.58138957 10.80817500 8.01524085 10.10826331 10.80817500 8.01524085 5.05336331 1.54402500 0.91144312 4.42749592 1.54402500 4.47720515 9.48239592 0.00000000 10.67808765 1.89352510 0.00000000 10.67808241 6.94842510 0.00000000 3.58576705 4.42749592 0.00000000 1.80288015 9.48239592 1.54402500 2.65511265 1.89352510 1.54402500 2.65511265 6.94842510 1.54402500 6.26009205 4.42749592 1.54402500 9.82585515 9.48239592 0.00000000 5.32943765 1.89352510 0.00000000 5.32943765 6.94842510 0.00000000 8.93441705 4.42749592 0.00000000 7.15153015 9.48239592 1.54402500 8.00376265 1.89352510 1.54402500 8.00376265 6.94842510 4.63207500 0.91144312 4.42749592 4.63207500 4.47720515 9.48239592 3.08805000 10.67808765 1.89352510 3.08805000 10.67808241 6.94842510 3.08805000 3.58576705 4.42749592 3.08805000 1.80288015 9.48239592 4.63207500 2.65511265 1.89352510 4.63207500 2.65511265 6.94842510 4.63207500 6.26009205 4.42749592 4.63207500 9.82585515 9.48239592 3.08805000 5.32943765 1.89352510 3.08805000 5.32943765 6.94842510 3.08805000 8.93441705 4.42749592 3.08805000 7.15153015 9.48239592 4.63207500 8.00376265 1.89352510 4.63207500 8.00376265 6.94842510 7.72012500 0.91144312 4.42749592 7.72012500 4.47720515 9.48239592 6.17610000 10.67808765 1.89352510 6.17610000 10.67808241 6.94842510 6.17610000 3.58576705 4.42749592 6.17610000 1.80288015 9.48239592 7.72012500 2.65511265 1.89352510 7.72012500 2.65511265 6.94842510 7.72012500 6.26009205 4.42749592 7.72012500 9.82585515 9.48239592 6.17610000 5.32943765 1.89352510 6.17610000 5.32943765 6.94842510 6.17610000 8.93441705 4.42749592 6.17610000 7.15153015 9.48239592 7.72012500 8.00376265 1.89352510 7.72012500 8.00376265 6.94842510 10.80817500 0.91144312 4.42749592 10.80817500 4.47720515 9.48239592 9.26415000 10.67808765 1.89352510 9.26415000 10.67808241 6.94842510 9.26415000 3.58576705 4.42749592 9.26415000 1.80288015 9.48239592 10.80817500 2.65511265 1.89352510 10.80817500 2.65511265 6.94842510 10.80817500 6.26009205 4.42749592 10.80817500 9.82585515 9.48239592 9.26415000 5.32943765 1.89352510 9.26415000 5.32943765 6.94842510 9.26415000 8.93441705 4.42749592 9.26415000 7.15153015 9.48239592 10.80817500 8.00376265 1.89352510 10.80817500 8.00376265 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 1.0867: real time 1.1919 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 10036 (set IRDMAX) -------------------------------------------------------------------------------------------------------- initial charge from wavefunction First call to EWALD: gamma= 0.161 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 FEWALD: cpu time 0.0753: real time 0.0753 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.1626: real time 0.1628 SETDIJ: cpu time 0.0816: real time 0.0816 EDDAV: cpu time 86.7682: real time 86.8274 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 2.2984: real time 2.3009 MIXING: cpu time 0.0694: real time 0.0694 -------------------------------------------- LOOP: cpu time 89.3854: real time 89.4475 eigenvalue-minimisations : 10501 total energy-change (2. order) :-0.9537841E+03 (-0.1200800E+03) number of electron 512.0000012 magnetization augmentation part -8.0570195 magnetization Broyden mixing: rms(total) = 0.22895E+01 rms(broyden)= 0.22892E+01 rms(prec ) = 0.23420E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.87532204 -Hartree energ DENC = -2058.13175485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.01457792 PAW double counting = 85660.79899225 -84582.11597684 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1102.98556852 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.78411749 eV energy without entropy = -953.78411749 energy(sigma->0) = -953.78411749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- POTLOK: cpu time 0.1261: real time 0.1262 SETDIJ: cpu time 0.0872: real time 0.0875 EDDAV: cpu time 91.2973: real time 91.3787 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 2.2338: real time 2.2354 MIXING: cpu time 0.0321: real time 0.0322 -------------------------------------------- LOOP: cpu time 93.7818: real time 93.8653 eigenvalue-minimisations : 10622 total energy-change (2. order) :-0.1053058E+02 (-0.1232549E+02) number of electron 512.0000012 magnetization augmentation part -7.7922069 magnetization Broyden mixing: rms(total) = 0.16863E+01 rms(broyden)= 0.16863E+01 rms(prec ) = 0.17119E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7493 1.7493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.87532204 -Hartree energ DENC = -2039.87113681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.74599173 PAW double counting = 80800.19672827 -79721.38614922 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1075.33539299 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.31469754 eV energy without entropy = -964.31469754 energy(sigma->0) = -964.31469754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- POTLOK: cpu time 0.1215: real time 0.1214 SETDIJ: cpu time 0.0819: real time 0.0821 EDDAV: cpu time 92.7931: real time 92.8937 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 2.3668: real time 2.3695 MIXING: cpu time 0.0539: real time 0.0542 -------------------------------------------- LOOP: cpu time 95.4228: real time 95.5264 eigenvalue-minimisations : 10630 total energy-change (2. order) : 0.5223521E+00 (-0.4157468E+00) number of electron 512.0000012 magnetization augmentation part -7.9010744 magnetization Broyden mixing: rms(total) = 0.54904E+00 rms(broyden)= 0.54904E+00 rms(prec ) = 0.55021E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7301 0.9869 2.4733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.87532204 -Hartree energ DENC = -2062.69112012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.42844899 PAW double counting = 70719.46557668 -69641.09733677 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1097.43761029 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.79234542 eV energy without entropy = -963.79234542 energy(sigma->0) = -963.79234542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- POTLOK: cpu time 0.1499: real time 0.1500 SETDIJ: cpu time 0.0830: real time 0.0832 EDDAV: cpu time 95.2938: real time 95.3823 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 2.3814: real time 2.3849 MIXING: cpu time 0.0574: real time 0.0576 -------------------------------------------- LOOP: cpu time 97.9710: real time 98.0635 eigenvalue-minimisations : 10976 total energy-change (2. order) :-0.7771223E-01 (-0.7459699E-01) number of electron 512.0000012 magnetization augmentation part -7.9157870 magnetization Broyden mixing: rms(total) = 0.11825E+00 rms(broyden)= 0.11825E+00 rms(prec ) = 0.13344E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5720 2.5147 1.0486 1.1526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.87532204 -Hartree energ DENC = -2062.94585304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.44253559 PAW double counting = 66325.47440041 -65247.28239128 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1097.77677515 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.87005766 eV energy without entropy = -963.87005766 energy(sigma->0) = -963.87005766 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- POTLOK: cpu time 0.1369: real time 0.1371 SETDIJ: cpu time 0.0828: real time 0.0830 EDDAV: cpu time 91.4146: real time 91.5089 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 2.2692: real time 2.2723 MIXING: cpu time 0.0710: real time 0.0712 -------------------------------------------- LOOP: cpu time 93.9801: real time 94.0780 eigenvalue-minimisations : 10432 total energy-change (2. order) : 0.2657843E-01 (-0.8692433E-02) number of electron 512.0000012 magnetization augmentation part -7.8822584 magnetization Broyden mixing: rms(total) = 0.45536E-01 rms(broyden)= 0.45531E-01 rms(prec ) = 0.48203E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6137 2.5904 0.9734 1.4455 1.4455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.87532204 -Hartree energ DENC = -2058.53431013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.10472055 PAW double counting = 65971.22312518 -64893.02377176 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1093.72228143 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.84347922 eV energy without entropy = -963.84347922 energy(sigma->0) = -963.84347922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.1404: real time 0.1406 SETDIJ: cpu time 0.0824: real time 0.0826 EDDAV: cpu time 93.4536: real time 93.5767 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 2.2849: real time 2.2874 MIXING: cpu time 0.0436: real time 0.0437 -------------------------------------------- LOOP: cpu time 96.0103: real time 96.1364 eigenvalue-minimisations : 10712 total energy-change (2. order) : 0.2082873E-03 (-0.1445454E-02) number of electron 512.0000012 magnetization augmentation part -7.8839336 magnetization Broyden mixing: rms(total) = 0.11884E-01 rms(broyden)= 0.11882E-01 rms(prec ) = 0.12829E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5527 2.5677 1.0275 1.0275 1.5703 1.5703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.87532204 -Hartree energ DENC = -2059.23134563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.15586077 PAW double counting = 65857.61902926 -64779.42040502 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.36911418 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.84327094 eV energy without entropy = -963.84327094 energy(sigma->0) = -963.84327094 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.1498: real time 0.1500 SETDIJ: cpu time 0.0796: real time 0.0797 EDDAV: cpu time 92.6665: real time 92.8213 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 2.2740: real time 2.2784 MIXING: cpu time 0.0556: real time 0.0558 -------------------------------------------- LOOP: cpu time 95.2309: real time 95.3908 eigenvalue-minimisations : 10608 total energy-change (2. order) : 0.6020617E-04 (-0.1328731E-03) number of electron 512.0000012 magnetization augmentation part -7.8828485 magnetization Broyden mixing: rms(total) = 0.28043E-02 rms(broyden)= 0.28033E-02 rms(prec ) = 0.30435E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4789 2.5594 1.6425 1.6425 0.9191 1.0548 1.0548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.87532204 -Hartree energ DENC = -2059.07880831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.14558517 PAW double counting = 65892.93879229 -64814.73458899 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.22133361 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.84321073 eV energy without entropy = -963.84321073 energy(sigma->0) = -963.84321073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.1378: real time 0.1381 SETDIJ: cpu time 0.0842: real time 0.0845 EDDAV: cpu time 92.2045: real time 92.3152 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 2.3132: real time 2.3151 MIXING: cpu time 0.0432: real time 0.0433 -------------------------------------------- LOOP: cpu time 94.7882: real time 94.9016 eigenvalue-minimisations : 10568 total energy-change (2. order) :-0.2687573E-05 (-0.9989184E-05) number of electron 512.0000012 magnetization augmentation part -7.8827324 magnetization Broyden mixing: rms(total) = 0.13181E-02 rms(broyden)= 0.13180E-02 rms(prec ) = 0.14341E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4376 2.5527 1.6480 1.6480 1.0111 1.0111 1.0961 1.0961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.87532204 -Hartree energ DENC = -2059.06173887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.14469295 PAW double counting = 65900.06744064 -64821.86198750 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.20390386 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.84321342 eV energy without entropy = -963.84321342 energy(sigma->0) = -963.84321342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.1442: real time 0.1444 SETDIJ: cpu time 0.0852: real time 0.0853 EDDAV: cpu time 92.2397: real time 92.3271 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 2.3858: real time 2.3880 MIXING: cpu time 0.0353: real time 0.0354 -------------------------------------------- LOOP: cpu time 94.8957: real time 94.9857 eigenvalue-minimisations : 10592 total energy-change (2. order) : 0.2628121E-07 (-0.2045267E-05) number of electron 512.0000012 magnetization augmentation part -7.8823967 magnetization Broyden mixing: rms(total) = 0.58964E-03 rms(broyden)= 0.58944E-03 rms(prec ) = 0.62254E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4653 2.5244 2.1285 1.5027 1.5027 0.9588 0.9588 1.0733 1.0733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.87532204 -Hartree energ DENC = -2059.02679117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.14245892 PAW double counting = 65906.86558664 -64828.65911636 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.17017308 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.84321339 eV energy without entropy = -963.84321339 energy(sigma->0) = -963.84321339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.1489: real time 0.1490 SETDIJ: cpu time 0.0785: real time 0.0786 EDDAV: cpu time 94.2455: real time 94.3440 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 2.3318: real time 2.3345 MIXING: cpu time 0.0563: real time 0.0564 -------------------------------------------- LOOP: cpu time 96.8662: real time 96.9678 eigenvalue-minimisations : 10840 total energy-change (2. order) : 0.5250815E-06 (-0.2011778E-06) number of electron 512.0000012 magnetization augmentation part -7.8824713 magnetization Broyden mixing: rms(total) = 0.20308E-03 rms(broyden)= 0.20306E-03 rms(prec ) = 0.21287E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4687 2.5306 2.5306 1.6071 1.6071 1.0317 1.0317 0.9607 0.9592 0.9592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.87532204 -Hartree energ DENC = -2059.03155710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.14315136 PAW double counting = 65911.07672025 -64832.86962524 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.17362237 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.84321287 eV energy without entropy = -963.84321287 energy(sigma->0) = -963.84321287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.1284: real time 0.1284 SETDIJ: cpu time 0.0817: real time 0.0818 EDDAV: cpu time 90.8360: real time 90.9096 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 2.2568: real time 2.2587 MIXING: cpu time 0.0593: real time 0.0595 -------------------------------------------- LOOP: cpu time 93.3675: real time 93.4433 eigenvalue-minimisations : 10359 total energy-change (2. order) :-0.2736465E-07 (-0.3058529E-07) number of electron 512.0000012 magnetization augmentation part -7.8824201 magnetization Broyden mixing: rms(total) = 0.85832E-04 rms(broyden)= 0.85822E-04 rms(prec ) = 0.92137E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4467 2.5870 2.5870 1.6452 1.6452 1.0025 1.0025 0.9290 0.9290 1.0700 1.0700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.87532204 -Hartree energ DENC = -2059.02260362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.14263288 PAW double counting = 65912.08849005 -64833.88115780 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.16495010 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.84321289 eV energy without entropy = -963.84321289 energy(sigma->0) = -963.84321289 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.1214: real time 0.1215 SETDIJ: cpu time 0.0799: real time 0.0800 EDDAV: cpu time 92.1321: real time 92.2420 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 2.3141: real time 2.3172 MIXING: cpu time 0.0571: real time 0.0572 -------------------------------------------- LOOP: cpu time 94.7100: real time 94.8234 eigenvalue-minimisations : 10528 total energy-change (2. order) : 0.6857749E-07 (-0.2714325E-08) number of electron 512.0000012 magnetization augmentation part -7.8824218 magnetization Broyden mixing: rms(total) = 0.46564E-04 rms(broyden)= 0.46563E-04 rms(prec ) = 0.48967E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4570 2.5456 2.5456 1.7535 1.7535 1.3230 1.3230 1.0170 1.0170 0.9497 0.8997 0.8997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.87532204 -Hartree energ DENC = -2059.02489889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.14283807 PAW double counting = 65912.13280787 -64833.92548307 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.16704770 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.84321283 eV energy without entropy = -963.84321283 energy(sigma->0) = -963.84321283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.1255: real time 0.1257 SETDIJ: cpu time 0.0813: real time 0.0816 EDDAV: cpu time 88.3782: real time 88.4893 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 2.3027: real time 2.3052 MIXING: cpu time 0.0566: real time 0.0568 -------------------------------------------- LOOP: cpu time 90.9497: real time 91.0638 eigenvalue-minimisations : 9998 total energy-change (2. order) : 0.4196863E-07 (-0.9396386E-09) number of electron 512.0000012 magnetization augmentation part -7.8824374 magnetization Broyden mixing: rms(total) = 0.13069E-04 rms(broyden)= 0.13066E-04 rms(prec ) = 0.13583E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4593 2.6305 2.4489 1.9285 1.9285 1.3432 1.3432 0.9997 0.9997 1.0962 0.9715 0.9715 0.8501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.87532204 -Hartree energ DENC = -2059.02704052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.14300633 PAW double counting = 65912.00052653 -64833.79323779 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.16905717 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.84321278 eV energy without entropy = -963.84321278 energy(sigma->0) = -963.84321278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.1226: real time 0.1228 SETDIJ: cpu time 0.0841: real time 0.0843 EDDAV: cpu time 59.0612: real time 59.1443 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 2.3474: real time 2.3512 MIXING: cpu time 0.0634: real time 0.0637 -------------------------------------------- LOOP: cpu time 61.6842: real time 61.7717 eigenvalue-minimisations : 5838 total energy-change (2. order) :-0.6732989E-08 (-0.1074533E-09) number of electron 512.0000012 magnetization augmentation part -7.8824344 magnetization Broyden mixing: rms(total) = 0.55142E-05 rms(broyden)= 0.55140E-05 rms(prec ) = 0.65806E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4896 2.6322 2.6322 2.5072 1.6321 1.6321 1.2731 1.2731 1.0139 1.0139 1.0051 0.9345 0.9345 0.8806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.87532204 -Hartree energ DENC = -2059.02649273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.14296967 PAW double counting = 65911.91918802 -64833.71190441 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.16855115 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.84321279 eV energy without entropy = -963.84321279 energy(sigma->0) = -963.84321279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 0.1270: real time 0.1272 SETDIJ: cpu time 0.0800: real time 0.0803 EDDAV: cpu time 58.3749: real time 58.4640 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 2.2995: real time 2.3032 MIXING: cpu time 0.0596: real time 0.0597 -------------------------------------------- LOOP: cpu time 60.9462: real time 61.0396 eigenvalue-minimisations : 5746 total energy-change (2. order) : 0.1006492E-07 (-0.2317408E-10) number of electron 512.0000012 magnetization augmentation part -7.8824345 magnetization Broyden mixing: rms(total) = 0.31947E-05 rms(broyden)= 0.31946E-05 rms(prec ) = 0.36409E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4816 2.7075 2.5842 2.4486 1.7530 1.7530 1.3378 1.3378 1.0055 1.0055 1.0511 0.9790 0.9182 0.9309 0.9309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.87532204 -Hartree energ DENC = -2059.02682074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.14299697 PAW double counting = 65911.92803312 -64833.72075261 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.16885497 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.84321278 eV energy without entropy = -963.84321278 energy(sigma->0) = -963.84321278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- POTLOK: cpu time 0.1271: real time 0.1274 SETDIJ: cpu time 0.0822: real time 0.0824 EDDAV: cpu time 58.2448: real time 58.3255 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 2.3548: real time 2.3578 MIXING: cpu time 0.0700: real time 0.0700 -------------------------------------------- LOOP: cpu time 60.8843: real time 60.9683 eigenvalue-minimisations : 5727 total energy-change (2. order) : 0.3741661E-08 (-0.2245040E-10) number of electron 512.0000012 magnetization augmentation part -7.8824353 magnetization Broyden mixing: rms(total) = 0.12518E-05 rms(broyden)= 0.12516E-05 rms(prec ) = 0.14066E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4006 2.7374 2.5745 2.4413 1.7486 1.7486 1.3441 1.3441 1.0061 1.0061 1.0351 0.9552 0.9552 0.9191 0.9191 0.2753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.87532204 -Hartree energ DENC = -2059.02693736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.14300563 PAW double counting = 65911.92821338 -64833.72093200 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.16896207 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.84321278 eV energy without entropy = -963.84321278 energy(sigma->0) = -963.84321278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- POTLOK: cpu time 0.1323: real time 0.1324 SETDIJ: cpu time 0.0805: real time 0.0806 EDDAV: cpu time 58.2059: real time 58.2759 DOS: cpu time 0.0056: real time 0.0056 -------------------------------------------- LOOP: cpu time 58.4242: real time 58.4945 eigenvalue-minimisations : 5736 total energy-change (2. order) : 0.8321877E-10 (-0.8193385E-11) number of electron 512.0000012 magnetization augmentation part -7.8824353 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.87532204 -Hartree energ DENC = -2059.02692373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.14300462 PAW double counting = 65911.92806249 -64833.72078103 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.16894938 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.84321278 eV energy without entropy = -963.84321278 energy(sigma->0) = -963.84321278 -------------------------------------------------------------------------------------------------------- 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 -80.4757 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 -80.4757 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 -80.4757 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 -80.4757 53 -80.5177 54 -80.5177 55 -80.4757 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 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2.00000 5 -6.2807 2.00000 6 -6.1700 2.00000 7 -6.1341 2.00000 8 -5.5226 2.00000 9 -5.5226 2.00000 10 -5.5226 2.00000 11 -5.5226 2.00000 12 -5.4030 2.00000 13 -5.4030 2.00000 14 -5.3626 2.00000 15 -5.3626 2.00000 16 -5.1569 2.00000 17 -5.1569 2.00000 18 -5.1143 2.00000 19 -5.1143 2.00000 20 -4.4508 2.00000 21 -4.4508 2.00000 22 -4.4508 2.00000 23 -4.4508 2.00000 24 -4.4005 2.00000 25 -4.4005 2.00000 26 -4.4005 2.00000 27 -4.4005 2.00000 28 -4.3571 2.00000 29 -4.3571 2.00000 30 -3.9590 2.00000 31 -3.9554 2.00000 32 -3.9554 2.00000 33 -3.8070 2.00000 34 -3.4426 2.00000 35 -3.4426 2.00000 36 -3.4186 2.00000 37 -3.4186 2.00000 38 -3.4131 2.00000 39 -3.3787 2.00000 40 -3.3787 2.00000 41 -3.2959 2.00000 42 -3.2959 2.00000 43 -3.1746 2.00000 44 -3.1741 2.00000 45 -3.1741 2.00000 46 -3.1562 2.00000 47 -3.1562 2.00000 48 -2.9626 2.00000 49 -2.9626 2.00000 50 -2.8960 2.00000 51 -2.8960 2.00000 52 -2.7455 2.00000 53 -2.7455 2.00000 54 -2.4729 2.00000 55 -2.4729 2.00000 56 -2.4729 2.00000 57 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0.499503 -0.012541 10.80818 2.65511 6.94843 -0.000000 0.462586 -0.011767 10.80818 6.26009 4.42750 0.000000 -0.522611 -0.016351 10.80818 9.82586 9.48240 -0.000000 -0.479158 -0.015385 9.26415 5.32944 1.89353 -0.000000 0.499478 -0.012534 9.26415 5.32944 6.94843 -0.000000 0.462590 -0.011765 9.26415 8.93442 4.42750 0.000000 -0.522618 -0.016360 9.26415 7.15153 9.48240 -0.000000 -0.479163 -0.015383 10.80818 8.00376 1.89353 -0.000000 0.499479 -0.012534 10.80818 8.00376 6.94843 -0.000000 0.462585 -0.011763 ----------------------------------------------------------------------------------- total drift: -0.000000 0.005578 0.006288 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -963.84321278 eV energy without entropy= -963.84321278 energy(sigma->0) = -963.84321278 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.2852: real time 0.2857 -------------------------------------------------------------------------------------------------------- stress matrix after NEB project (eV) 1.21010 0.00000 -0.00000 0.00000 2.05423 0.87585 -0.00000 0.87585 0.80829 FORCES: max atom, RMS 0.522892 0.468353 FORCE total and by dimension 5.298809 0.522637 Stress total and by dimension 2.805667 2.054229 Linear response reoptimize wavefunctions Linear response G [H, r] |phi>, progress : Direction: 1 ----------------------------------------- Iteration 1( 1) --------------------------------------- HAMIL1: cpu time 587.5527: real time 588.5058 LRDIAG: cpu time 9.4342: real time 9.4436 LRDIIS: cpu time 108.4997: real time 108.5923 -------------------------------------------- LOOP: cpu time 705.4869: real time 706.5419 free energy TOTEN = -2843.04672599 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- HAMIL1: cpu time 593.2688: real time 594.1166 LRDIAG: cpu time 8.8403: real time 8.8493 LRDIIS: cpu time 65.7163: real time 65.7587 -------------------------------------------- LOOP: cpu time 667.8254: real time 668.7246 free energy TOTEN = -1861.54739852 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- HAMIL1: cpu time 703.5617: real time 705.0585 LRDIAG: cpu time 6.7427: real time 6.7633 LRDIIS: cpu time 70.4891: real time 70.6263 -------------------------------------------- LOOP: cpu time 780.7935: real time 782.4482 free energy TOTEN = -1865.60170997 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- LRDIAG: cpu time 7.8571: real time 7.8645 LRDIIS: cpu time 73.8132: real time 73.8610 -------------------------------------------- LOOP: cpu time 81.6703: real time 81.7255 free energy TOTEN = -1865.79778895 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- LRDIAG: cpu time 7.3292: real time 7.3298 LRDIIS: cpu time 75.8027: real time 75.8472 -------------------------------------------- LOOP: cpu time 83.1318: real time 83.1770 free energy TOTEN = -1865.80779559 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- LRDIAG: cpu time 7.4871: real time 7.4935 LRDIIS: cpu time 79.5813: real time 79.6288 -------------------------------------------- LOOP: cpu time 87.0685: real time 87.1223 free energy TOTEN = -1865.81410099 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- LRDIAG: cpu time 7.1081: real time 7.1087 LRDIIS: cpu time 87.5118: real time 87.5703 -------------------------------------------- LOOP: cpu time 94.6198: real time 94.6789 free energy TOTEN = -1865.81292875 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- LRDIAG: cpu time 7.3059: real time 7.3063 LRDIIS: cpu time 89.7411: real time 89.8033 -------------------------------------------- LOOP: cpu time 97.0470: real time 97.1096 free energy TOTEN = -1865.80883325 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- LRDIAG: cpu time 6.4651: real time 6.4656 LRDIIS: cpu time 92.9016: real time 92.9499 -------------------------------------------- LOOP: cpu time 99.3669: real time 99.4157 free energy TOTEN = -1865.80883402 eV --------------------------------------------------- ------------------------ aborting loop because EDIFF is reached ---------------------------------------- -------------------------------------------------------------------------------------------------------- Linear response G [H, r] |phi>, progress : Direction: 2 ----------------------------------------- Iteration 2( 1) --------------------------------------- HAMIL1: cpu time 572.3261: real time 573.2373 LRDIAG: cpu time 9.1274: real time 9.1341 LRDIIS: cpu time 108.0370: real time 108.1146 -------------------------------------------- LOOP: cpu time 689.4907: real time 690.4862 free energy TOTEN = -2662.24199134 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- HAMIL1: cpu time 570.8979: real time 571.6090 LRDIAG: cpu time 8.9903: real time 8.9932 LRDIIS: cpu time 64.2197: real time 64.2542 -------------------------------------------- LOOP: cpu time 644.1078: real time 644.8564 free energy TOTEN = -1858.47461875 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- HAMIL1: cpu time 690.5393: real time 691.9487 LRDIAG: cpu time 6.8689: real time 6.8887 LRDIIS: cpu time 66.9578: real time 67.0178 -------------------------------------------- LOOP: cpu time 764.3661: real time 765.8553 free energy TOTEN = -1862.38416285 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- LRDIAG: cpu time 7.1194: real time 7.1236 LRDIIS: cpu time 72.9736: real time 73.0141 -------------------------------------------- LOOP: cpu time 80.0930: real time 80.1377 free energy TOTEN = -1862.59755906 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- LRDIAG: cpu time 7.1816: real time 7.1863 LRDIIS: cpu time 75.2996: real time 75.3458 -------------------------------------------- LOOP: cpu time 82.4813: real time 82.5322 free energy TOTEN = -1862.65367429 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- LRDIAG: cpu time 7.4475: real time 7.4493 LRDIIS: cpu time 81.0554: real time 81.1120 -------------------------------------------- LOOP: cpu time 88.5028: real time 88.5612 free energy TOTEN = -1862.74305850 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 7) --------------------------------------- LRDIAG: cpu time 6.5898: real time 6.5968 LRDIIS: cpu time 86.4479: real time 86.5168 -------------------------------------------- LOOP: cpu time 93.0378: real time 93.1136 free energy TOTEN = -1862.73510959 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 8) --------------------------------------- LRDIAG: cpu time 7.0699: real time 7.0757 LRDIIS: cpu time 89.4345: real time 89.5134 -------------------------------------------- LOOP: cpu time 96.5043: real time 96.5891 free energy TOTEN = -1862.85626313 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 9) --------------------------------------- LRDIAG: cpu time 7.5761: real time 7.5825 LRDIIS: cpu time 93.9046: real time 93.9599 -------------------------------------------- LOOP: cpu time 101.4808: real time 101.5424 free energy TOTEN = -1862.65287739 eV --------------------------------------------------- ------------------------ aborting loop because EDIFF is reached ---------------------------------------- -------------------------------------------------------------------------------------------------------- Linear response G [H, r] |phi>, progress : Direction: 3 ----------------------------------------- Iteration 3( 1) --------------------------------------- HAMIL1: cpu time 591.2407: real time 591.9299 LRDIAG: cpu time 9.6040: real time 9.6121 LRDIIS: cpu time 112.0188: real time 112.0701 -------------------------------------------- LOOP: cpu time 712.8638: real time 713.6124 free energy TOTEN = -2805.09198604 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- HAMIL1: cpu time 578.3289: real time 579.1070 LRDIAG: cpu time 8.7818: real time 8.7854 LRDIIS: cpu time 63.8143: real time 63.8584 -------------------------------------------- LOOP: cpu time 650.9248: real time 651.7507 free energy TOTEN = -1861.40090125 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- HAMIL1: cpu time 576.0470: real time 576.9856 LRDIAG: cpu time 7.2854: real time 7.2920 LRDIIS: cpu time 66.3202: real time 66.3547 -------------------------------------------- LOOP: cpu time 649.6527: real time 650.6324 free energy TOTEN = -1864.97197737 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- LRDIAG: cpu time 6.7575: real time 6.7576 LRDIIS: cpu time 73.8248: real time 73.9040 -------------------------------------------- LOOP: cpu time 80.5822: real time 80.6615 free energy TOTEN = -1865.05463910 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- LRDIAG: cpu time 6.7672: real time 6.7698 LRDIIS: cpu time 74.8455: real time 74.8825 -------------------------------------------- LOOP: cpu time 81.6127: real time 81.6524 free energy TOTEN = -1865.06878110 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 6) --------------------------------------- LRDIAG: cpu time 6.9018: real time 6.9048 LRDIIS: cpu time 78.9823: real time 79.0597 -------------------------------------------- LOOP: cpu time 85.8841: real time 85.9646 free energy TOTEN = -1865.08937834 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 7) --------------------------------------- LRDIAG: cpu time 6.6731: real time 6.6762 LRDIIS: cpu time 84.6775: real time 84.7398 -------------------------------------------- LOOP: cpu time 91.3506: real time 91.4161 free energy TOTEN = -1865.09606947 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 8) --------------------------------------- LRDIAG: cpu time 7.2543: real time 7.2569 LRDIIS: cpu time 88.0828: real time 88.1395 -------------------------------------------- LOOP: cpu time 95.3370: real time 95.3964 free energy TOTEN = -1865.09248583 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 9) --------------------------------------- LRDIAG: cpu time 6.5865: real time 6.5879 LRDIIS: cpu time 92.2225: real time 92.2896 -------------------------------------------- LOOP: cpu time 98.8090: real time 98.8775 free energy TOTEN = -1865.09586542 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 4.6038: real time 4.6119 HAMIL1: cpu time 24.8798: real time 24.8934 LRDIAG: cpu time 7.2590: real time 7.2666 LRDIIS: cpu time 79.8794: real time 79.9566 LRDIAG: cpu time 9.5360: real time 9.5620 -------------------------------------------- LOOP: cpu time 126.1588: real time 126.2913 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 = -22.48498077 --------------------------------------------------- free energy TOTEN = -22.48498077 eV energy without entropy = -22.48498077 ----------------------------------------- Iteration 1( 2) --------------------------------------- POT+DIJ: cpu time 6.8603: real time 6.8931 HAMIL1: cpu time 25.9413: real time 25.9644 LRDIAG: cpu time 7.2904: real time 7.2937 LRDIIS: cpu time 68.5927: real time 68.6413 LRDIAG: cpu time 9.6972: real time 9.7031 -------------------------------------------- LOOP: cpu time 118.3822: real time 118.4960 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 = -23.07589513 --------------------------------------------------- free energy TOTEN = -23.07589513 eV energy without entropy = -23.07589513 ----------------------------------------- Iteration 1( 3) --------------------------------------- POT+DIJ: cpu time 5.0789: real time 5.0867 HAMIL1: cpu time 26.5484: real time 26.5637 LRDIAG: cpu time 7.8578: real time 7.8623 LRDIIS: cpu time 70.1578: real time 70.2180 LRDIAG: cpu time 7.5366: real time 7.5450 -------------------------------------------- LOOP: cpu time 117.1798: real time 117.2758 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 = -23.08510825 --------------------------------------------------- free energy TOTEN = -23.08510825 eV energy without entropy = -23.08510825 ----------------------------------------- Iteration 1( 4) --------------------------------------- POT+DIJ: cpu time 5.0484: real time 5.0613 HAMIL1: cpu time 26.5497: real time 26.5736 LRDIAG: cpu time 7.9894: real time 7.9995 LRDIIS: cpu time 72.0005: real time 72.0608 LRDIAG: cpu time 6.6794: real time 6.6797 -------------------------------------------- LOOP: cpu time 118.2679: real time 118.3754 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 = -23.08551277 --------------------------------------------------- free energy TOTEN = -23.08551277 eV energy without entropy = -23.08551277 ----------------------------------------- Iteration 1( 5) --------------------------------------- POT+DIJ: cpu time 4.9912: real time 4.9971 HAMIL1: cpu time 26.5776: real time 26.5811 LRDIAG: cpu time 7.8385: real time 7.8429 LRDIIS: cpu time 73.6600: real time 73.7221 LRDIAG: cpu time 7.6477: real time 7.6557 -------------------------------------------- LOOP: cpu time 120.7154: real time 120.7992 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 = -23.08554176 --------------------------------------------------- free energy TOTEN = -23.08554176 eV energy without entropy = -23.08554176 ----------------------------------------- Iteration 1( 6) --------------------------------------- POT+DIJ: cpu time 5.0467: real time 5.0577 HAMIL1: cpu time 26.5498: real time 26.5755 LRDIAG: cpu time 7.7438: real time 7.7523 LRDIIS: cpu time 76.5591: real time 76.6612 LRDIAG: cpu time 7.6277: real time 7.6313 -------------------------------------------- LOOP: cpu time 123.5272: real time 123.6783 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 = -23.08554145 --------------------------------------------------- free energy TOTEN = -23.08554145 eV energy without entropy = -23.08554145 ----------------------------------------- Iteration 1( 7) --------------------------------------- POT+DIJ: cpu time 5.1862: real time 5.1958 HAMIL1: cpu time 26.4892: real time 26.5099 LRDIAG: cpu time 7.8714: real time 7.8802 LRDIIS: cpu time 78.3824: real time 78.4312 LRDIAG: cpu time 7.6871: real time 7.6906 -------------------------------------------- LOOP: cpu time 125.6165: real time 125.7079 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 = -23.08554662 --------------------------------------------------- free energy TOTEN = -23.08554662 eV energy without entropy = -23.08554662 ----------------------------------------- Iteration 1( 8) --------------------------------------- POT+DIJ: cpu time 4.3349: real time 4.3402 HAMIL1: cpu time 26.2697: real time 26.2761 LRDIAG: cpu time 8.0476: real time 8.0495 LRDIIS: cpu time 79.4774: real time 79.5207 LRDIAG: cpu time 6.5892: real time 6.5892 -------------------------------------------- LOOP: cpu time 124.7193: real time 124.7761 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 = -23.08554761 --------------------------------------------------- free energy TOTEN = -23.08554761 eV energy without entropy = -23.08554761 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 1 : 46.169 0.000 -0.001 dielectric tensor component 1 : 7.254 0.000 -0.000 -------------------------------------------------------------------------------------------------------- Linear response to external field (no local field effect), progress : Direction: 2 ----------------------------------------- Iteration 2( 1) --------------------------------------- POT+DIJ: cpu time 5.3321: real time 5.3382 HAMIL1: cpu time 26.0291: real time 26.0440 LRDIAG: cpu time 7.9616: real time 7.9666 LRDIIS: cpu time 81.1827: real time 81.2348 LRDIAG: cpu time 9.8275: real time 9.8381 -------------------------------------------- LOOP: cpu time 130.3333: real time 130.4221 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 = -22.50024691 --------------------------------------------------- free energy TOTEN = -22.50024691 eV energy without entropy = -22.50024691 ----------------------------------------- Iteration 2( 2) --------------------------------------- POT+DIJ: cpu time 5.3207: real time 5.3269 HAMIL1: cpu time 26.1074: real time 26.1203 LRDIAG: cpu time 7.8011: real time 7.8061 LRDIIS: cpu time 68.7871: real time 68.8421 LRDIAG: cpu time 8.8466: real time 8.8535 -------------------------------------------- LOOP: cpu time 116.8631: real time 116.9492 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 = -23.08887219 --------------------------------------------------- free energy TOTEN = -23.08887219 eV energy without entropy = -23.08887219 ----------------------------------------- Iteration 2( 3) --------------------------------------- POT+DIJ: cpu time 5.1316: real time 5.1403 HAMIL1: cpu time 26.4384: real time 26.4518 LRDIAG: cpu time 7.1982: real time 7.2029 LRDIIS: cpu time 70.4812: real time 70.5452 LRDIAG: cpu time 7.5895: real time 7.5977 -------------------------------------------- LOOP: cpu time 116.8392: real time 116.9384 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 = -23.09800180 --------------------------------------------------- free energy TOTEN = -23.09800180 eV energy without entropy = -23.09800180 ----------------------------------------- Iteration 2( 4) --------------------------------------- POT+DIJ: cpu time 5.1872: real time 5.1996 HAMIL1: cpu time 26.5176: real time 26.5418 LRDIAG: cpu time 7.8611: real time 7.8678 LRDIIS: cpu time 71.8689: real time 71.9322 LRDIAG: cpu time 7.3341: real time 7.3364 -------------------------------------------- LOOP: cpu time 118.7691: real time 118.8783 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 = -23.09840113 --------------------------------------------------- free energy TOTEN = -23.09840113 eV energy without entropy = -23.09840113 ----------------------------------------- Iteration 2( 5) --------------------------------------- POT+DIJ: cpu time 5.0918: real time 5.1053 HAMIL1: cpu time 26.5555: real time 26.5804 LRDIAG: cpu time 7.9776: real time 7.9913 LRDIIS: cpu time 74.0768: real time 74.1433 LRDIAG: cpu time 7.7750: real time 7.7813 -------------------------------------------- LOOP: cpu time 121.4769: real time 121.6019 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 = -23.09842950 --------------------------------------------------- free energy TOTEN = -23.09842950 eV energy without entropy = -23.09842950 ----------------------------------------- Iteration 2( 6) --------------------------------------- POT+DIJ: cpu time 5.6945: real time 5.7056 HAMIL1: cpu time 26.1490: real time 26.1784 LRDIAG: cpu time 7.9681: real time 7.9777 LRDIIS: cpu time 76.3461: real time 76.4277 LRDIAG: cpu time 7.6037: real time 7.6104 -------------------------------------------- LOOP: cpu time 123.7615: real time 123.8999 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 = -23.09843101 --------------------------------------------------- free energy TOTEN = -23.09843101 eV energy without entropy = -23.09843101 ----------------------------------------- Iteration 2( 7) --------------------------------------- POT+DIJ: cpu time 5.1270: real time 5.1384 HAMIL1: cpu time 26.5902: real time 26.6171 LRDIAG: cpu time 7.9667: real time 7.9778 LRDIIS: cpu time 79.1426: real time 79.2208 LRDIAG: cpu time 7.5770: real time 7.5843 -------------------------------------------- LOOP: cpu time 126.4037: real time 126.5387 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 = -23.09843459 --------------------------------------------------- free energy TOTEN = -23.09843459 eV energy without entropy = -23.09843459 ----------------------------------------- Iteration 2( 8) --------------------------------------- POT+DIJ: cpu time 5.0856: real time 5.0971 HAMIL1: cpu time 26.3868: real time 26.4188 LRDIAG: cpu time 7.7505: real time 7.7597 LRDIIS: cpu time 80.3224: real time 80.3853 LRDIAG: cpu time 7.6298: real time 7.6406 -------------------------------------------- LOOP: cpu time 127.1755: real time 127.3021 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 = -23.09843562 --------------------------------------------------- free energy TOTEN = -23.09843562 eV energy without entropy = -23.09843562 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 2 : 0.000 46.194 -0.009 dielectric tensor component 2 : 0.000 7.257 -0.001 -------------------------------------------------------------------------------------------------------- Linear response to external field (no local field effect), progress : Direction: 3 ----------------------------------------- Iteration 3( 1) --------------------------------------- POT+DIJ: cpu time 5.0603: real time 5.0717 HAMIL1: cpu time 25.8694: real time 25.8894 LRDIAG: cpu time 7.4904: real time 7.4959 LRDIIS: cpu time 80.2156: real time 80.2683 LRDIAG: cpu time 9.1318: real time 9.1365 -------------------------------------------- LOOP: cpu time 127.7678: real time 127.8621 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 = -23.41741323 --------------------------------------------------- free energy TOTEN = -23.41741323 eV energy without entropy = -23.41741323 ----------------------------------------- Iteration 3( 2) --------------------------------------- POT+DIJ: cpu time 4.2615: real time 4.2673 HAMIL1: cpu time 26.4939: real time 26.5079 LRDIAG: cpu time 7.4094: real time 7.4133 LRDIIS: cpu time 68.4601: real time 68.5008 LRDIAG: cpu time 8.6644: real time 8.6682 -------------------------------------------- LOOP: cpu time 115.2896: real time 115.3579 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 = -24.13725659 --------------------------------------------------- free energy TOTEN = -24.13725659 eV energy without entropy = -24.13725659 ----------------------------------------- Iteration 3( 3) --------------------------------------- POT+DIJ: cpu time 5.5718: real time 5.5812 HAMIL1: cpu time 26.0775: real time 26.0891 LRDIAG: cpu time 7.5366: real time 7.5451 LRDIIS: cpu time 69.3260: real time 69.3717 LRDIAG: cpu time 7.6734: real time 7.6785 -------------------------------------------- LOOP: cpu time 116.1857: real time 116.2659 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 = -24.14819178 --------------------------------------------------- free energy TOTEN = -24.14819178 eV energy without entropy = -24.14819178 ----------------------------------------- Iteration 3( 4) --------------------------------------- POT+DIJ: cpu time 5.2124: real time 5.2173 HAMIL1: cpu time 26.6270: real time 26.6404 LRDIAG: cpu time 8.0014: real time 8.0083 LRDIIS: cpu time 72.1010: real time 72.1286 LRDIAG: cpu time 7.6118: real time 7.6189 -------------------------------------------- LOOP: cpu time 119.5540: real time 119.6138 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 = -24.14860046 --------------------------------------------------- free energy TOTEN = -24.14860046 eV energy without entropy = -24.14860046 ----------------------------------------- Iteration 3( 5) --------------------------------------- POT+DIJ: cpu time 5.0900: real time 5.1011 HAMIL1: cpu time 25.7136: real time 25.7377 LRDIAG: cpu time 7.7406: real time 7.7529 LRDIIS: cpu time 73.8460: real time 73.9099 LRDIAG: cpu time 7.5926: real time 7.5982 -------------------------------------------- LOOP: cpu time 119.9830: real time 120.1001 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 = -24.14862931 --------------------------------------------------- free energy TOTEN = -24.14862931 eV energy without entropy = -24.14862931 ----------------------------------------- Iteration 3( 6) --------------------------------------- POT+DIJ: cpu time 4.9704: real time 4.9787 HAMIL1: cpu time 26.5056: real time 26.5263 LRDIAG: cpu time 7.7611: real time 7.7715 LRDIIS: cpu time 75.9860: real time 76.0469 LRDIAG: cpu time 7.6352: real time 7.6410 -------------------------------------------- LOOP: cpu time 122.8586: real time 122.9646 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 = -24.14863552 --------------------------------------------------- free energy TOTEN = -24.14863552 eV energy without entropy = -24.14863552 ----------------------------------------- Iteration 3( 7) --------------------------------------- POT+DIJ: cpu time 4.8293: real time 4.8377 HAMIL1: cpu time 25.4063: real time 25.4240 LRDIAG: cpu time 7.7496: real time 7.7562 LRDIIS: cpu time 78.2286: real time 78.2848 LRDIAG: cpu time 7.9866: real time 7.9898 -------------------------------------------- LOOP: cpu time 124.2007: real time 124.2929 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 = -24.14863846 --------------------------------------------------- free energy TOTEN = -24.14863846 eV energy without entropy = -24.14863846 ----------------------------------------- Iteration 3( 8) --------------------------------------- POT+DIJ: cpu time 4.5558: real time 4.5625 HAMIL1: cpu time 26.1118: real time 26.1325 LRDIAG: cpu time 8.5051: real time 8.5109 LRDIIS: cpu time 78.2204: real time 78.2701 LRDIAG: cpu time 7.8686: real time 7.8719 -------------------------------------------- LOOP: cpu time 125.2621: real time 125.3481 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 = -24.14863915 --------------------------------------------------- free energy TOTEN = -24.14863915 eV energy without entropy = -24.14863915 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 3 : -0.001 -0.009 48.294 dielectric tensor component 3 : -0.000 -0.001 7.542 -------------------------------------------------------------------------------------------------------- HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects) ------------------------------------------------------ 7.254001 0.000051 -0.000090 0.000049 7.257355 -0.001191 -0.000081 -0.001173 7.541860 ------------------------------------------------------ -------------------------------------------------------------------------------------------------------- Linear response to external field, progress : Direction: 1 ----------------------------------------- Iteration 1( 1) --------------------------------------- POT+DIJ: cpu time 4.4210: real time 4.4285 HAMIL1: cpu time 26.5605: real time 26.5835 LRDIAG: cpu time 6.7032: real time 6.7065 LRDIIS: cpu time 81.0491: real time 81.0986 LRDIAG: cpu time 9.6664: real time 9.6733 -------------------------------------------- LOOP: cpu time 128.4006: real time 128.4909 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 = -22.48498077 --------------------------------------------------- free energy TOTEN = -22.48498077 eV energy without entropy = -22.48498077 ----------------------------------------- Iteration 1( 2) --------------------------------------- POT+DIJ: cpu time 5.1398: real time 5.1502 HAMIL1: cpu time 26.2304: real time 26.2440 LRDIAG: cpu time 7.5919: real time 7.5995 LRDIIS: cpu time 69.3288: real time 69.3647 LRDIAG: cpu time 9.6103: real time 9.6171 MIXING: cpu time 0.0695: real time 0.0697 -------------------------------------------- LOOP: cpu time 123.8640: real time 123.9468 Broyden mixing: rms(total) = 0.69591E+00 rms(broyden)= 0.69580E+00 rms(prec ) = 0.82033E+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 = -23.07589513 --------------------------------------------------- free energy TOTEN = -23.07589513 eV energy without entropy = -23.07589513 ----------------------------------------- Iteration 1( 3) --------------------------------------- POT+DIJ: cpu time 4.4600: real time 4.4660 HAMIL1: cpu time 26.3038: real time 26.3329 LRDIAG: cpu time 7.7766: real time 7.7798 LRDIIS: cpu time 69.9769: real time 70.0183 LRDIAG: cpu time 7.6188: real time 7.6266 MIXING: cpu time 0.0784: real time 0.0793 -------------------------------------------- LOOP: cpu time 122.9429: real time 123.0361 Broyden mixing: rms(total) = 0.41097E+00 rms(broyden)= 0.41096E+00 rms(prec ) = 0.47818E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3590 2.3590 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.43834972 -V(xc)+E(xc) XCENC = 0.25238151 PAW double counting = 1.95233379 -1.95017308 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.24225967 --------------------------------------------------- free energy TOTEN = -22.42606717 eV energy without entropy = -22.42606717 ----------------------------------------- Iteration 1( 4) --------------------------------------- POT+DIJ: cpu time 4.9115: real time 4.9169 HAMIL1: cpu time 26.2878: real time 26.2965 LRDIAG: cpu time 7.8085: real time 7.8117 LRDIIS: cpu time 70.5636: real time 70.5935 LRDIAG: cpu time 6.4149: real time 6.4190 MIXING: cpu time 0.0783: real time 0.0783 -------------------------------------------- LOOP: cpu time 122.7376: real time 122.7908 Broyden mixing: rms(total) = 0.64103E-01 rms(broyden)= 0.64100E-01 rms(prec ) = 0.72829E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.2201 2.0644 2.3757 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.33048391 -V(xc)+E(xc) XCENC = 1.41749566 PAW double counting = 10.44866721 -10.43533501 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.43549886 --------------------------------------------------- free energy TOTEN = -22.33515491 eV energy without entropy = -22.33515491 ----------------------------------------- Iteration 1( 5) --------------------------------------- POT+DIJ: cpu time 4.9631: real time 4.9688 HAMIL1: cpu time 26.4051: real time 26.4163 LRDIAG: cpu time 7.9157: real time 7.9184 LRDIIS: cpu time 70.6964: real time 70.7215 LRDIAG: cpu time 6.2818: real time 6.2818 MIXING: cpu time 0.0638: real time 0.0639 -------------------------------------------- LOOP: cpu time 123.1447: real time 123.1900 Broyden mixing: rms(total) = 0.76457E-02 rms(broyden)= 0.76447E-02 rms(prec ) = 0.83546E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0219 1.5024 2.4733 2.0900 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.40556792 -V(xc)+E(xc) XCENC = 1.54834495 PAW double counting = 10.35349157 -10.33799971 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52939363 --------------------------------------------------- free energy TOTEN = -22.37112473 eV energy without entropy = -22.37112473 ----------------------------------------- Iteration 1( 6) --------------------------------------- POT+DIJ: cpu time 4.9599: real time 4.9722 HAMIL1: cpu time 26.3858: real time 26.3938 LRDIAG: cpu time 7.4671: real time 7.4719 LRDIIS: cpu time 72.7144: real time 72.7590 LRDIAG: cpu time 6.7568: real time 6.7615 MIXING: cpu time 0.0629: real time 0.0629 -------------------------------------------- LOOP: cpu time 124.1095: real time 124.1868 Broyden mixing: rms(total) = 0.37165E-02 rms(broyden)= 0.37162E-02 rms(prec ) = 0.39874E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1194 1.0582 3.0503 1.8656 2.5035 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41881601 -V(xc)+E(xc) XCENC = 1.56239059 PAW double counting = 10.15104773 -10.13559542 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53524689 --------------------------------------------------- free energy TOTEN = -22.37622000 eV energy without entropy = -22.37622000 ----------------------------------------- Iteration 1( 7) --------------------------------------- POT+DIJ: cpu time 4.4064: real time 4.4118 HAMIL1: cpu time 25.6537: real time 25.6669 LRDIAG: cpu time 7.1607: real time 7.1644 LRDIIS: cpu time 71.7351: real time 71.7734 LRDIAG: cpu time 6.8411: real time 6.8426 MIXING: cpu time 0.0600: real time 0.0602 -------------------------------------------- LOOP: cpu time 120.9238: real time 120.9866 Broyden mixing: rms(total) = 0.77479E-03 rms(broyden)= 0.77467E-03 rms(prec ) = 0.91153E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8670 2.8461 2.4394 1.9718 1.1575 0.9199 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42205393 -V(xc)+E(xc) XCENC = 1.56879223 PAW double counting = 9.94832651 -9.93296699 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.54176164 --------------------------------------------------- free energy TOTEN = -22.37966382 eV energy without entropy = -22.37966382 ----------------------------------------- Iteration 1( 8) --------------------------------------- POT+DIJ: cpu time 4.0773: real time 4.0808 HAMIL1: cpu time 25.4482: real time 25.4679 LRDIAG: cpu time 6.9963: real time 6.9990 LRDIIS: cpu time 73.7584: real time 73.9733 LRDIAG: cpu time 6.8304: real time 6.8319 MIXING: cpu time 0.0618: real time 0.0619 -------------------------------------------- LOOP: cpu time 123.0616: real time 123.3061 Broyden mixing: rms(total) = 0.20176E-03 rms(broyden)= 0.20172E-03 rms(prec ) = 0.23579E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8917 2.9063 2.4534 2.0188 2.0188 0.9763 0.9763 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42470852 -V(xc)+E(xc) XCENC = 1.56947899 PAW double counting = 9.97386146 -9.95849379 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53964025 --------------------------------------------------- free energy TOTEN = -22.37950211 eV energy without entropy = -22.37950211 ----------------------------------------- Iteration 1( 9) --------------------------------------- POT+DIJ: cpu time 4.1286: real time 4.1356 HAMIL1: cpu time 25.4486: real time 25.4754 LRDIAG: cpu time 6.6410: real time 6.6452 LRDIIS: cpu time 75.7572: real time 75.8314 LRDIAG: cpu time 6.8720: real time 6.8764 MIXING: cpu time 0.0518: real time 0.0518 -------------------------------------------- LOOP: cpu time 124.7902: real time 124.9083 Broyden mixing: rms(total) = 0.41693E-04 rms(broyden)= 0.41682E-04 rms(prec ) = 0.47275E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8254 2.8892 2.5059 2.3247 1.9166 1.1964 1.0173 0.9278 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42429052 -V(xc)+E(xc) XCENC = 1.56944808 PAW double counting = 9.97636159 -9.96098374 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.54009801 --------------------------------------------------- free energy TOTEN = -22.37956261 eV energy without entropy = -22.37956261 ----------------------------------------- Iteration 1( 10) --------------------------------------- POT+DIJ: cpu time 4.1084: real time 4.1144 HAMIL1: cpu time 25.4177: real time 25.4383 LRDIAG: cpu time 6.9364: real time 6.9391 LRDIIS: cpu time 80.4372: real time 80.5421 LRDIAG: cpu time 6.5708: real time 6.5716 MIXING: cpu time 0.0441: real time 0.0442 -------------------------------------------- LOOP: cpu time 129.0777: real time 129.2138 Broyden mixing: rms(total) = 0.19384E-04 rms(broyden)= 0.19383E-04 rms(prec ) = 0.20835E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8777 2.9293 2.6937 2.4628 2.1496 1.8721 1.0107 0.9519 0.9519 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42429372 -V(xc)+E(xc) XCENC = 1.56942712 PAW double counting = 9.97631100 -9.96093393 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.54007819 --------------------------------------------------- free energy TOTEN = -22.37956771 eV energy without entropy = -22.37956771 ----------------------------------------- Iteration 1( 11) --------------------------------------- POT+DIJ: cpu time 3.1680: real time 3.1721 HAMIL1: cpu time 25.2060: real time 25.2217 LRDIAG: cpu time 6.8709: real time 6.8775 LRDIIS: cpu time 84.5236: real time 84.6258 LRDIAG: cpu time 6.7335: real time 6.7432 MIXING: cpu time 0.0464: real time 0.0462 -------------------------------------------- LOOP: cpu time 132.5465: real time 132.6863 Broyden mixing: rms(total) = 0.61665E-05 rms(broyden)= 0.61659E-05 rms(prec ) = 0.74053E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7820 2.9185 2.7380 2.4467 2.1455 1.9114 1.0348 1.0348 0.9474 0.8605 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42427985 -V(xc)+E(xc) XCENC = 1.56943337 PAW double counting = 9.97741872 -9.96204048 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.54010205 --------------------------------------------------- free energy TOTEN = -22.37957029 eV energy without entropy = -22.37957029 ----------------------------------------- Iteration 1( 12) --------------------------------------- POT+DIJ: cpu time 3.5895: real time 3.5933 HAMIL1: cpu time 24.6585: real time 24.6882 LRDIAG: cpu time 6.9514: real time 6.9571 LRDIIS: cpu time 89.0573: real time 89.1230 LRDIAG: cpu time 7.0965: real time 7.0968 MIXING: cpu time 0.0914: real time 0.0915 -------------------------------------------- LOOP: cpu time 137.7706: real time 137.8817 Broyden mixing: rms(total) = 0.14216E-05 rms(broyden)= 0.14213E-05 rms(prec ) = 0.15984E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7146 2.9287 2.7175 2.4396 2.1551 1.9033 1.1446 1.1446 0.9170 0.9170 0.8786 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42428637 -V(xc)+E(xc) XCENC = 1.56943302 PAW double counting = 9.97735154 -9.96197351 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.54009482 --------------------------------------------------- free energy TOTEN = -22.37957014 eV energy without entropy = -22.37957014 ----------------------------------------- Iteration 1( 13) --------------------------------------- POT+DIJ: cpu time 5.1035: real time 5.1150 HAMIL1: cpu time 26.2913: real time 26.3026 LRDIAG: cpu time 7.8995: real time 7.9025 LRDIIS: cpu time 91.9064: real time 91.9572 LRDIAG: cpu time 7.6278: real time 7.6277 MIXING: cpu time 0.0875: real time 0.0875 -------------------------------------------- LOOP: cpu time 145.6620: real time 145.7408 Broyden mixing: rms(total) = 0.10688E-05 rms(broyden)= 0.10687E-05 rms(prec ) = 0.12320E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6711 2.9400 2.7297 2.4385 2.1761 1.8788 1.5806 1.1293 0.9710 0.9710 0.9228 0.6442 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42428752 -V(xc)+E(xc) XCENC = 1.56943347 PAW double counting = 9.97733453 -9.96195655 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.54009424 --------------------------------------------------- free energy TOTEN = -22.37957032 eV energy without entropy = -22.37957032 ----------------------------------------- Iteration 1( 14) --------------------------------------- POT+DIJ: cpu time 5.0223: real time 5.0281 HAMIL1: cpu time 26.3363: real time 26.3469 LRDIAG: cpu time 7.6845: real time 7.6886 LRDIIS: cpu time 95.0643: real time 95.1122 LRDIAG: cpu time 7.0646: real time 7.0635 MIXING: cpu time 0.0956: real time 0.0958 -------------------------------------------- LOOP: cpu time 147.9654: real time 148.0359 Broyden mixing: rms(total) = 0.52173E-06 rms(broyden)= 0.52167E-06 rms(prec ) = 0.58423E-06 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6251 2.9420 2.7437 2.4395 2.2165 1.8751 1.8751 1.1117 0.9910 0.9910 0.9252 0.7670 0.6233 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42428850 -V(xc)+E(xc) XCENC = 1.56943363 PAW double counting = 9.97733534 -9.96195736 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.54009336 --------------------------------------------------- free energy TOTEN = -22.37957024 eV energy without entropy = -22.37957024 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 1 : 44.360 0.000 -0.001 dielectric tensor component 1 : 7.009 0.000 -0.000 -------------------------------------------------------------------------------------------------------- FORLOC: cpu time 0.0401: real time 0.0401 FORNL : cpu time 33.6825: real time 33.6886 STRESS: cpu time 70.6492: real time 70.7433 FORCOR: cpu time 0.1346: real time 0.1346 OFIELD: cpu time 0.0103: real time 0.0103 FORLOC: cpu time 0.0411: real time 0.0412 FORNL : cpu time 35.2198: real time 35.2269 STRESS: cpu time 70.5758: real time 70.6361 FORCOR: cpu time 0.1296: real time 0.1296 OFIELD: cpu time 0.0032: real time 0.0032 FORNLD: cpu time 901.8555: real time 903.1601 PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst) ----------------------------------------------------------------------------- -0.00023 -0.29907 48.57897 ( -0.00003 -0.00176 1.91249) -0.29904 -0.00149 -0.00024 ( -0.00176 -0.00002 -0.00000) 48.57901 -0.00022 0.00128 ( 1.91249 -0.00000 -0.00002) PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2) ----------------------------------------------------------------------------- -0.00000 -0.00359 0.58264 -0.00359 -0.00002 -0.00000 0.58264 -0.00000 0.00002 POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic) ----------------------------------------------------------------------------------------- 1.54402 0.89884 2.52649 2.66887 -0.00000 0.00007 ( 0.21286 4.00000) 1.54402 4.46460 7.58139 2.67422 -0.00014 -0.00001 ( 0.21286 4.00000) 0.00000 10.68957 10.10826 2.68251 0.00002 -0.00007 ( 0.21281 4.00000) 0.00000 10.68957 5.05336 2.67566 -0.00002 0.00006 ( 0.21281 4.00000) 0.00000 3.57317 2.52649 2.66878 0.00002 0.00002 ( 0.21286 4.00000) 0.00000 1.79028 7.58139 2.67428 -0.00003 -0.00007 ( 0.21286 4.00000) 1.54402 2.66659 10.10826 2.68254 -0.00003 -0.00002 ( 0.21281 4.00000) 1.54402 2.66659 5.05336 2.67568 -0.00003 -0.00001 ( 0.21281 4.00000) 1.54402 6.24749 2.52649 2.66885 0.00003 -0.00003 ( 0.21286 4.00000) 1.54402 9.81325 7.58139 2.67428 -0.00007 -0.00006 ( 0.21286 4.00000) 0.00000 5.34092 10.10826 2.68250 0.00004 -0.00003 ( 0.21281 4.00000) 0.00000 5.34092 5.05336 2.67564 -0.00005 0.00000 ( 0.21281 4.00000) 0.00000 8.92182 2.52649 2.66889 0.00002 0.00009 ( 0.21286 4.00000) 0.00000 7.13893 7.58139 2.67429 0.00000 -0.00001 ( 0.21286 4.00000) 1.54402 8.01524 10.10826 2.68251 -0.00000 -0.00008 ( 0.21281 4.00000) 1.54402 8.01524 5.05336 2.67559 0.00001 -0.00003 ( 0.21281 4.00000) 4.63208 0.89884 2.52649 2.66890 -0.00004 0.00001 ( 0.21286 4.00000) 4.63208 4.46460 7.58139 2.67426 -0.00014 -0.00001 ( 0.21286 4.00000) 3.08805 10.68957 10.10826 2.68254 0.00003 0.00005 ( 0.21281 4.00000) 3.08805 10.68957 5.05336 2.67561 -0.00006 0.00013 ( 0.21281 4.00000) 3.08805 3.57317 2.52649 2.66875 -0.00005 0.00011 ( 0.21286 4.00000) 3.08805 1.79028 7.58139 2.67421 -0.00002 -0.00000 ( 0.21286 4.00000) 4.63208 2.66659 10.10826 2.68253 -0.00003 -0.00004 ( 0.21281 4.00000) 4.63208 2.66659 5.05336 2.67559 0.00002 0.00004 ( 0.21281 4.00000) 4.63208 6.24749 2.52649 2.66885 -0.00007 0.00007 ( 0.21286 4.00000) 4.63208 9.81325 7.58139 2.67427 -0.00005 -0.00002 ( 0.21286 4.00000) 3.08805 5.34092 10.10826 2.68252 0.00006 -0.00000 ( 0.21281 4.00000) 3.08805 5.34092 5.05336 2.67564 -0.00000 -0.00001 ( 0.21281 4.00000) 3.08805 8.92182 2.52649 2.66886 0.00003 0.00008 ( 0.21286 4.00000) 3.08805 7.13893 7.58139 2.67422 0.00009 -0.00005 ( 0.21286 4.00000) 4.63208 8.01524 10.10826 2.68251 -0.00000 0.00000 ( 0.21281 4.00000) 4.63208 8.01524 5.05336 2.67555 -0.00005 -0.00005 ( 0.21281 4.00000) 7.72012 0.89884 2.52649 2.66885 -0.00004 -0.00004 ( 0.21286 4.00000) 7.72012 4.46460 7.58139 2.67420 0.00002 -0.00000 ( 0.21286 4.00000) 6.17610 10.68957 10.10826 2.68251 0.00001 0.00000 ( 0.21281 4.00000) 6.17610 10.68957 5.05336 2.67565 -0.00007 0.00002 ( 0.21281 4.00000) 6.17610 3.57317 2.52649 2.66876 -0.00003 0.00016 ( 0.21286 4.00000) 6.17610 1.79028 7.58139 2.67426 -0.00003 -0.00004 ( 0.21286 4.00000) 7.72012 2.66659 10.10826 2.68249 -0.00003 0.00000 ( 0.21281 4.00000) 7.72012 2.66659 5.05336 2.67560 -0.00002 0.00004 ( 0.21281 4.00000) 7.72012 6.24749 2.52649 2.66885 -0.00007 0.00005 ( 0.21286 4.00000) 7.72012 9.81325 7.58139 2.67420 0.00000 -0.00004 ( 0.21286 4.00000) 6.17610 5.34092 10.10826 2.68250 0.00003 0.00001 ( 0.21281 4.00000) 6.17610 5.34092 5.05336 2.67560 -0.00001 -0.00005 ( 0.21281 4.00000) 6.17610 8.92182 2.52649 2.66882 0.00007 0.00008 ( 0.21286 4.00000) 6.17610 7.13893 7.58139 2.67418 0.00002 -0.00004 ( 0.21286 4.00000) 7.72012 8.01524 10.10826 2.68257 -0.00001 -0.00002 ( 0.21281 4.00000) 7.72012 8.01524 5.05336 2.67560 -0.00002 0.00002 ( 0.21281 4.00000) 10.80818 0.89884 2.52649 2.66882 -0.00001 0.00006 ( 0.21286 4.00000) 10.80818 4.46460 7.58139 2.67418 -0.00001 -0.00004 ( 0.21286 4.00000) 9.26415 10.68957 10.10826 2.68249 0.00002 0.00000 ( 0.21281 4.00000) 9.26415 10.68957 5.05336 2.67568 0.00001 -0.00005 ( 0.21281 4.00000) 9.26415 3.57317 2.52649 2.66880 0.00007 0.00004 ( 0.21286 4.00000) 9.26415 1.79028 7.58139 2.67428 -0.00008 -0.00001 ( 0.21286 4.00000) 10.80818 2.66659 10.10826 2.68249 -0.00002 -0.00003 ( 0.21281 4.00000) 10.80818 2.66659 5.05336 2.67561 -0.00002 -0.00002 ( 0.21281 4.00000) 10.80818 6.24749 2.52649 2.66883 -0.00001 0.00002 ( 0.21286 4.00000) 10.80818 9.81325 7.58139 2.67422 -0.00004 0.00008 ( 0.21286 4.00000) 9.26415 5.34092 10.10826 2.68248 -0.00000 -0.00002 ( 0.21281 4.00000) 9.26415 5.34092 5.05336 2.67557 0.00001 0.00004 ( 0.21281 4.00000) 9.26415 8.92182 2.52649 2.66891 0.00006 0.00006 ( 0.21286 4.00000) 9.26415 7.13893 7.58139 2.67428 -0.00007 -0.00005 ( 0.21286 4.00000) 10.80818 8.01524 10.10826 2.68257 0.00002 0.00001 ( 0.21281 4.00000) 10.80818 8.01524 5.05336 2.67559 0.00002 0.00004 ( 0.21281 4.00000) 1.54402 0.91144 4.42750 -2.69725 0.00010 0.00024 ( -0.08975 4.00000) 1.54402 4.47721 9.48240 -2.69526 -0.00005 -0.00003 ( -0.08975 4.00000) 0.00000 10.67809 1.89353 -2.64509 -0.00008 0.00015 ( -0.08959 4.00000) 0.00000 10.67808 6.94843 -2.65749 0.00011 0.00006 ( -0.08959 4.00000) 0.00000 3.58577 4.42750 -2.69728 -0.00001 -0.00000 ( -0.08975 4.00000) 0.00000 1.80288 9.48240 -2.69511 -0.00005 0.00013 ( -0.08975 4.00000) 1.54402 2.65511 1.89353 -2.64494 -0.00014 0.00014 ( -0.08959 4.00000) 1.54402 2.65511 6.94843 -2.65737 0.00000 0.00010 ( -0.08959 4.00000) 1.54402 6.26009 4.42750 -2.69719 0.00002 0.00004 ( -0.08975 4.00000) 1.54402 9.82586 9.48240 -2.69521 -0.00013 0.00001 ( -0.08975 4.00000) 0.00000 5.32944 1.89353 -2.64504 -0.00017 -0.00002 ( -0.08959 4.00000) 0.00000 5.32944 6.94843 -2.65746 0.00002 -0.00007 ( -0.08959 4.00000) 0.00000 8.93442 4.42750 -2.69710 -0.00008 0.00018 ( -0.08975 4.00000) 0.00000 7.15153 9.48240 -2.69519 -0.00005 0.00004 ( -0.08975 4.00000) 1.54402 8.00376 1.89353 -2.64510 -0.00016 0.00001 ( -0.08959 4.00000) 1.54402 8.00376 6.94843 -2.65740 0.00000 0.00009 ( -0.08959 4.00000) 4.63208 0.91144 4.42750 -2.69715 0.00001 0.00010 ( -0.08975 4.00000) 4.63208 4.47721 9.48240 -2.69520 0.00000 -0.00004 ( -0.08975 4.00000) 3.08805 10.67809 1.89353 -2.64503 -0.00018 -0.00002 ( -0.08959 4.00000) 3.08805 10.67808 6.94843 -2.65755 -0.00006 0.00002 ( -0.08959 4.00000) 3.08805 3.58577 4.42750 -2.69728 -0.00005 0.00008 ( -0.08975 4.00000) 3.08805 1.80288 9.48240 -2.69515 -0.00002 0.00015 ( -0.08975 4.00000) 4.63208 2.65511 1.89353 -2.64483 -0.00017 0.00022 ( -0.08959 4.00000) 4.63208 2.65511 6.94843 -2.65748 0.00007 0.00004 ( -0.08959 4.00000) 4.63208 6.26009 4.42750 -2.69716 0.00003 0.00013 ( -0.08975 4.00000) 4.63208 9.82586 9.48240 -2.69515 -0.00001 0.00005 ( -0.08975 4.00000) 3.08805 5.32944 1.89353 -2.64513 -0.00006 -0.00002 ( -0.08959 4.00000) 3.08805 5.32944 6.94843 -2.65747 -0.00008 -0.00004 ( -0.08959 4.00000) 3.08805 8.93442 4.42750 -2.69724 -0.00004 0.00005 ( -0.08975 4.00000) 3.08805 7.15153 9.48240 -2.69521 0.00004 0.00007 ( -0.08975 4.00000) 4.63208 8.00376 1.89353 -2.64504 -0.00012 0.00014 ( -0.08959 4.00000) 4.63208 8.00376 6.94843 -2.65740 0.00011 -0.00006 ( -0.08959 4.00000) 7.72012 0.91144 4.42750 -2.69721 0.00005 0.00014 ( -0.08975 4.00000) 7.72012 4.47721 9.48240 -2.69510 0.00003 0.00008 ( -0.08975 4.00000) 6.17610 10.67809 1.89353 -2.64505 -0.00016 -0.00003 ( -0.08959 4.00000) 6.17610 10.67808 6.94843 -2.65747 -0.00008 0.00014 ( -0.08959 4.00000) 6.17610 3.58577 4.42750 -2.69721 0.00008 0.00011 ( -0.08975 4.00000) 6.17610 1.80288 9.48240 -2.69515 -0.00005 0.00003 ( -0.08975 4.00000) 7.72012 2.65511 1.89353 -2.64496 -0.00022 0.00011 ( -0.08959 4.00000) 7.72012 2.65511 6.94843 -2.65754 0.00002 -0.00003 ( -0.08959 4.00000) 7.72012 6.26009 4.42750 -2.69724 -0.00004 0.00017 ( -0.08975 4.00000) 7.72012 9.82586 9.48240 -2.69511 0.00006 0.00001 ( -0.08975 4.00000) 6.17610 5.32944 1.89353 -2.64508 -0.00007 0.00015 ( -0.08959 4.00000) 6.17610 5.32944 6.94843 -2.65746 -0.00012 0.00024 ( -0.08959 4.00000) 6.17610 8.93442 4.42750 -2.69727 0.00006 -0.00003 ( -0.08975 4.00000) 6.17610 7.15153 9.48240 -2.69529 0.00002 0.00015 ( -0.08975 4.00000) 7.72012 8.00376 1.89353 -2.64501 -0.00005 0.00012 ( -0.08959 4.00000) 7.72012 8.00376 6.94843 -2.65746 0.00007 -0.00014 ( -0.08959 4.00000) 10.80818 0.91144 4.42750 -2.69734 0.00004 -0.00001 ( -0.08975 4.00000) 10.80818 4.47721 9.48240 -2.69521 0.00004 -0.00002 ( -0.08975 4.00000) 9.26415 10.67809 1.89353 -2.64516 -0.00019 0.00006 ( -0.08959 4.00000) 9.26415 10.67808 6.94843 -2.65735 0.00002 0.00007 ( -0.08959 4.00000) 9.26415 3.58577 4.42750 -2.69722 0.00002 0.00005 ( -0.08975 4.00000) 9.26415 1.80288 9.48240 -2.69510 -0.00006 0.00005 ( -0.08975 4.00000) 10.80818 2.65511 1.89353 -2.64507 -0.00011 0.00006 ( -0.08959 4.00000) 10.80818 2.65511 6.94843 -2.65744 -0.00001 0.00000 ( -0.08959 4.00000) 10.80818 6.26009 4.42750 -2.69726 0.00004 -0.00012 ( -0.08975 4.00000) 10.80818 9.82586 9.48240 -2.69522 -0.00012 0.00014 ( -0.08975 4.00000) 9.26415 5.32944 1.89353 -2.64507 -0.00022 -0.00001 ( -0.08959 4.00000) 9.26415 5.32944 6.94843 -2.65741 0.00006 0.00007 ( -0.08959 4.00000) 9.26415 8.93442 4.42750 -2.69710 0.00004 0.00000 ( -0.08975 4.00000) 9.26415 7.15153 9.48240 -2.69528 -0.00010 -0.00001 ( -0.08975 4.00000) 10.80818 8.00376 1.89353 -2.64505 -0.00012 0.00004 ( -0.08959 4.00000) 10.80818 8.00376 6.94843 -2.65745 -0.00003 -0.00001 ( -0.08959 4.00000) ----------------------------------------------------------------------------------------- total drift (improves with k-points): 0.10107 -0.00305 0.00394 -------------------------------------------------------------------------------------------------------- Linear response to external field, progress : Direction: 2 ----------------------------------------- Iteration 2( 1) --------------------------------------- POT+DIJ: cpu time 5.5803: real time 5.5841 HAMIL1: cpu time 25.5864: real time 25.5981 LRDIAG: cpu time 7.2738: real time 7.2778 LRDIIS: cpu time 81.3430: real time 81.3914 LRDIAG: cpu time 10.3569: real time 10.3640 -------------------------------------------- LOOP: cpu time 130.1408: real time 130.2157 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 = -22.50024691 --------------------------------------------------- free energy TOTEN = -22.50024691 eV energy without entropy = -22.50024691 ----------------------------------------- Iteration 2( 2) --------------------------------------- POT+DIJ: cpu time 5.4090: real time 5.4174 HAMIL1: cpu time 26.3604: real time 26.3818 LRDIAG: cpu time 8.4523: real time 8.4613 LRDIIS: cpu time 69.2335: real time 69.2809 LRDIAG: cpu time 10.2008: real time 10.2084 MIXING: cpu time 0.0696: real time 0.0697 -------------------------------------------- LOOP: cpu time 126.1699: real time 126.2658 Broyden mixing: rms(total) = 0.69673E+00 rms(broyden)= 0.69642E+00 rms(prec ) = 0.82130E+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 = -23.08887219 --------------------------------------------------- free energy TOTEN = -23.08887219 eV energy without entropy = -23.08887219 ----------------------------------------- Iteration 2( 3) --------------------------------------- POT+DIJ: cpu time 4.4757: real time 4.4809 HAMIL1: cpu time 26.5927: real time 26.6019 LRDIAG: cpu time 7.8459: real time 7.8488 LRDIIS: cpu time 69.6174: real time 69.6679 LRDIAG: cpu time 7.8613: real time 7.8633 MIXING: cpu time 0.0591: real time 0.0592 -------------------------------------------- LOOP: cpu time 122.3229: real time 122.3954 Broyden mixing: rms(total) = 0.41111E+00 rms(broyden)= 0.41109E+00 rms(prec ) = 0.47833E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3519 2.3519 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.43996714 -V(xc)+E(xc) XCENC = 0.25321482 PAW double counting = 1.97414784 -1.97199191 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.25013616 --------------------------------------------------- free energy TOTEN = -22.43473256 eV energy without entropy = -22.43473256 ----------------------------------------- Iteration 2( 4) --------------------------------------- POT+DIJ: cpu time 4.8090: real time 4.8129 HAMIL1: cpu time 26.3643: real time 26.3742 LRDIAG: cpu time 6.7035: real time 6.7056 LRDIIS: cpu time 69.7609: real time 69.8053 LRDIAG: cpu time 6.6474: real time 6.6527 MIXING: cpu time 0.1027: real time 0.1029 -------------------------------------------- LOOP: cpu time 120.7348: real time 120.8020 Broyden mixing: rms(total) = 0.64742E-01 rms(broyden)= 0.64736E-01 rms(prec ) = 0.73511E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1715 1.9489 2.3941 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.32406956 -V(xc)+E(xc) XCENC = 1.41301724 PAW double counting = 10.56477311 -10.55150354 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.44597098 --------------------------------------------------- free energy TOTEN = -22.34375372 eV energy without entropy = -22.34375372 ----------------------------------------- Iteration 2( 5) --------------------------------------- POT+DIJ: cpu time 5.9706: real time 5.9751 HAMIL1: cpu time 26.9061: real time 26.9144 LRDIAG: cpu time 7.8983: real time 7.8995 LRDIIS: cpu time 71.5719: real time 71.6201 LRDIAG: cpu time 8.3085: real time 8.3155 MIXING: cpu time 0.1072: real time 0.1074 -------------------------------------------- LOOP: cpu time 128.3866: real time 128.4636 Broyden mixing: rms(total) = 0.10023E-01 rms(broyden)= 0.10022E-01 rms(prec ) = 0.11144E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9850 1.3843 2.4509 2.1198 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.40984550 -V(xc)+E(xc) XCENC = 1.54613536 PAW double counting = 10.59090331 -10.57549432 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53067907 --------------------------------------------------- free energy TOTEN = -22.37898021 eV energy without entropy = -22.37898021 ----------------------------------------- Iteration 2( 6) --------------------------------------- POT+DIJ: cpu time 5.9329: real time 5.9386 HAMIL1: cpu time 26.9133: real time 26.9331 LRDIAG: cpu time 8.3748: real time 8.3840 LRDIIS: cpu time 72.4765: real time 72.5277 LRDIAG: cpu time 7.2887: real time 7.2906 MIXING: cpu time 0.0613: real time 0.0614 -------------------------------------------- LOOP: cpu time 128.7759: real time 128.8682 Broyden mixing: rms(total) = 0.37447E-02 rms(broyden)= 0.37441E-02 rms(prec ) = 0.40497E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9213 1.0727 2.4672 2.4672 1.6778 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42105852 -V(xc)+E(xc) XCENC = 1.56349096 PAW double counting = 10.36695486 -10.35149438 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.54327659 --------------------------------------------------- free energy TOTEN = -22.38538367 eV energy without entropy = -22.38538367 ----------------------------------------- Iteration 2( 7) --------------------------------------- POT+DIJ: cpu time 4.3267: real time 4.3340 HAMIL1: cpu time 25.9990: real time 26.0365 LRDIAG: cpu time 8.0581: real time 8.0645 LRDIIS: cpu time 73.0254: real time 73.0574 LRDIAG: cpu time 7.4362: real time 7.4401 MIXING: cpu time 0.0816: real time 0.0817 -------------------------------------------- LOOP: cpu time 125.1217: real time 125.2119 Broyden mixing: rms(total) = 0.12696E-02 rms(broyden)= 0.12694E-02 rms(prec ) = 0.14534E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8916 2.8064 2.4241 1.9648 0.9629 1.3001 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42400609 -V(xc)+E(xc) XCENC = 1.56797336 PAW double counting = 10.23221270 -10.21681891 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.54702530 --------------------------------------------------- free energy TOTEN = -22.38766424 eV energy without entropy = -22.38766424 ----------------------------------------- Iteration 2( 8) --------------------------------------- POT+DIJ: cpu time 5.1570: real time 5.1639 HAMIL1: cpu time 26.4465: real time 26.4656 LRDIAG: cpu time 7.4579: real time 7.4636 LRDIIS: cpu time 74.3182: real time 74.3658 LRDIAG: cpu time 7.4320: real time 7.4308 MIXING: cpu time 0.0603: real time 0.0603 -------------------------------------------- LOOP: cpu time 127.3004: real time 127.3790 Broyden mixing: rms(total) = 0.14592E-03 rms(broyden)= 0.14575E-03 rms(prec ) = 0.16701E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7617 2.8551 2.4453 1.9470 1.0190 1.0190 1.2846 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42817650 -V(xc)+E(xc) XCENC = 1.57126010 PAW double counting = 10.18354071 -10.16817442 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.54724155 --------------------------------------------------- free energy TOTEN = -22.38879166 eV energy without entropy = -22.38879166 ----------------------------------------- Iteration 2( 9) --------------------------------------- POT+DIJ: cpu time 4.6067: real time 4.6122 HAMIL1: cpu time 26.1825: real time 26.1940 LRDIAG: cpu time 7.6810: real time 7.6815 LRDIIS: cpu time 78.3748: real time 78.4170 LRDIAG: cpu time 6.7553: real time 6.7568 MIXING: cpu time 0.0471: real time 0.0472 -------------------------------------------- LOOP: cpu time 130.4136: real time 130.4782 Broyden mixing: rms(total) = 0.82959E-04 rms(broyden)= 0.82945E-04 rms(prec ) = 0.89049E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7920 2.8316 2.3972 2.1801 1.8546 1.2081 1.1299 0.9422 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42799030 -V(xc)+E(xc) XCENC = 1.57126799 PAW double counting = 10.18050238 -10.16513534 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.54749874 --------------------------------------------------- free energy TOTEN = -22.38885401 eV energy without entropy = -22.38885401 ----------------------------------------- Iteration 2( 10) --------------------------------------- POT+DIJ: cpu time 4.5372: real time 4.5441 HAMIL1: cpu time 25.9173: real time 25.9375 LRDIAG: cpu time 7.4799: real time 7.4852 LRDIIS: cpu time 82.5387: real time 82.5714 LRDIAG: cpu time 7.2577: real time 7.2573 MIXING: cpu time 0.0598: real time 0.0598 -------------------------------------------- LOOP: cpu time 134.1216: real time 134.1880 Broyden mixing: rms(total) = 0.22900E-04 rms(broyden)= 0.22895E-04 rms(prec ) = 0.26683E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7683 2.9066 2.5184 2.3746 1.9863 1.2579 1.1169 0.9928 0.9928 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42809518 -V(xc)+E(xc) XCENC = 1.57131467 PAW double counting = 10.18378365 -10.16841285 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.54745130 --------------------------------------------------- free energy TOTEN = -22.38886101 eV energy without entropy = -22.38886101 ----------------------------------------- Iteration 2( 11) --------------------------------------- POT+DIJ: cpu time 4.3629: real time 4.3684 HAMIL1: cpu time 25.4386: real time 25.4526 LRDIAG: cpu time 7.8334: real time 7.8386 LRDIIS: cpu time 85.3735: real time 85.4146 LRDIAG: cpu time 7.4519: real time 7.4546 MIXING: cpu time 0.0786: real time 0.0787 -------------------------------------------- LOOP: cpu time 136.8659: real time 136.9357 Broyden mixing: rms(total) = 0.89452E-05 rms(broyden)= 0.89439E-05 rms(prec ) = 0.10297E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7657 2.8672 2.6365 2.4231 1.8741 1.8741 1.2563 1.1002 0.9584 0.9014 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42803456 -V(xc)+E(xc) XCENC = 1.57130831 PAW double counting = 10.18381536 -10.16844389 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.54751674 --------------------------------------------------- free energy TOTEN = -22.38887152 eV energy without entropy = -22.38887152 ----------------------------------------- Iteration 2( 12) --------------------------------------- POT+DIJ: cpu time 5.3344: real time 5.3396 HAMIL1: cpu time 24.8133: real time 24.8229 LRDIAG: cpu time 7.6052: real time 7.6093 LRDIIS: cpu time 90.0377: real time 90.0778 LRDIAG: cpu time 7.3176: real time 7.3214 MIXING: cpu time 0.0599: real time 0.0601 -------------------------------------------- LOOP: cpu time 141.2794: real time 141.3457 Broyden mixing: rms(total) = 0.25850E-05 rms(broyden)= 0.25839E-05 rms(prec ) = 0.29494E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7177 2.9188 2.6811 2.4354 2.0967 1.9076 1.1730 1.1730 0.9574 0.9574 0.8766 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42804705 -V(xc)+E(xc) XCENC = 1.57130877 PAW double counting = 10.18409608 -10.16872473 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.54750366 --------------------------------------------------- free energy TOTEN = -22.38887059 eV energy without entropy = -22.38887059 ----------------------------------------- Iteration 2( 13) --------------------------------------- POT+DIJ: cpu time 4.6199: real time 4.6276 HAMIL1: cpu time 26.3297: real time 26.3478 LRDIAG: cpu time 7.5681: real time 7.5708 LRDIIS: cpu time 93.9756: real time 94.0304 LRDIAG: cpu time 7.2590: real time 7.2621 MIXING: cpu time 0.0789: real time 0.0790 -------------------------------------------- LOOP: cpu time 146.1824: real time 146.2717 Broyden mixing: rms(total) = 0.12016E-05 rms(broyden)= 0.12012E-05 rms(prec ) = 0.14288E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6584 2.9342 2.6793 2.4257 2.1838 1.9190 1.2095 1.2095 0.9593 1.0051 1.0051 0.7118 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42804629 -V(xc)+E(xc) XCENC = 1.57131034 PAW double counting = 10.18418280 -10.16881138 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.54750680 --------------------------------------------------- free energy TOTEN = -22.38887133 eV energy without entropy = -22.38887133 ----------------------------------------- Iteration 2( 14) --------------------------------------- POT+DIJ: cpu time 4.4389: real time 4.4441 HAMIL1: cpu time 25.6099: real time 25.6259 LRDIAG: cpu time 7.7700: real time 7.7747 LRDIIS: cpu time 95.5215: real time 95.5765 LRDIAG: cpu time 8.1594: real time 8.1595 MIXING: cpu time 0.0722: real time 0.0723 -------------------------------------------- LOOP: cpu time 148.5550: real time 148.6397 Broyden mixing: rms(total) = 0.56062E-06 rms(broyden)= 0.56047E-06 rms(prec ) = 0.60673E-06 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6077 2.9257 2.6926 2.4214 2.2035 1.9386 1.2789 1.2789 1.0886 1.0886 0.9543 0.8355 0.5861 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42804685 -V(xc)+E(xc) XCENC = 1.57131040 PAW double counting = 10.18418531 -10.16881390 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.54750623 --------------------------------------------------- free energy TOTEN = -22.38887128 eV energy without entropy = -22.38887128 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 2 : 0.000 44.377 -0.006 dielectric tensor component 2 : 0.000 7.011 -0.001 -------------------------------------------------------------------------------------------------------- FORLOC: cpu time 0.0368: real time 0.0368 FORNL : cpu time 34.0794: real time 34.0888 STRESS: cpu time 70.7450: real time 70.8227 FORCOR: cpu time 0.1357: real time 0.1357 OFIELD: cpu time 0.0182: real time 0.0182 FORLOC: cpu time 0.0383: real time 0.0383 FORNL : cpu time 35.6608: real time 35.6772 STRESS: cpu time 70.6936: real time 70.7677 FORCOR: cpu time 0.1443: real time 0.1451 OFIELD: cpu time 0.0124: real time 0.0125 FORNLD: cpu time 878.7775: real time 879.7653 PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst) ----------------------------------------------------------------------------- 0.19516 0.00101 0.00060 ( 0.00590 0.00000 0.00000) 0.00100 -0.40059 48.67676 ( 0.00000 0.00410 1.91182) 0.00064 48.67674 0.17048 ( 0.00000 1.91182 0.00365) PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2) ----------------------------------------------------------------------------- 0.00234 0.00001 0.00001 0.00001 -0.00480 0.58381 0.00001 0.58381 0.00204 POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic) ----------------------------------------------------------------------------------------- 1.54402 0.89884 2.52649 -0.00003 2.67740 -0.01231 ( 0.21286 4.00000) 1.54402 4.46460 7.58139 0.00002 2.67184 -0.01190 ( 0.21286 4.00000) 0.00000 10.68957 10.10826 -0.00007 2.67884 0.00922 ( 0.21281 4.00000) 0.00000 10.68957 5.05336 -0.00002 2.68575 0.00929 ( 0.21281 4.00000) 0.00000 3.57317 2.52649 0.00001 2.67735 -0.01238 ( 0.21286 4.00000) 0.00000 1.79028 7.58139 0.00007 2.67184 -0.01192 ( 0.21286 4.00000) 1.54402 2.66659 10.10826 -0.00003 2.67888 0.00914 ( 0.21281 4.00000) 1.54402 2.66659 5.05336 0.00004 2.68572 0.00920 ( 0.21281 4.00000) 1.54402 6.24749 2.52649 -0.00002 2.67734 -0.01234 ( 0.21286 4.00000) 1.54402 9.81325 7.58139 -0.00004 2.67182 -0.01198 ( 0.21286 4.00000) 0.00000 5.34092 10.10826 -0.00006 2.67887 0.00915 ( 0.21281 4.00000) 0.00000 5.34092 5.05336 0.00001 2.68571 0.00925 ( 0.21281 4.00000) 0.00000 8.92182 2.52649 0.00002 2.67727 -0.01237 ( 0.21286 4.00000) 0.00000 7.13893 7.58139 0.00004 2.67178 -0.01189 ( 0.21286 4.00000) 1.54402 8.01524 10.10826 0.00001 2.67875 0.00914 ( 0.21281 4.00000) 1.54402 8.01524 5.05336 0.00002 2.68571 0.00917 ( 0.21281 4.00000) 4.63208 0.89884 2.52649 -0.00007 2.67733 -0.01235 ( 0.21286 4.00000) 4.63208 4.46460 7.58139 -0.00010 2.67186 -0.01190 ( 0.21286 4.00000) 3.08805 10.68957 10.10826 0.00003 2.67884 0.00920 ( 0.21281 4.00000) 3.08805 10.68957 5.05336 -0.00001 2.68572 0.00921 ( 0.21281 4.00000) 3.08805 3.57317 2.52649 0.00000 2.67735 -0.01242 ( 0.21286 4.00000) 3.08805 1.79028 7.58139 0.00000 2.67186 -0.01189 ( 0.21286 4.00000) 4.63208 2.66659 10.10826 -0.00003 2.67888 0.00911 ( 0.21281 4.00000) 4.63208 2.66659 5.05336 -0.00001 2.68572 0.00918 ( 0.21281 4.00000) 4.63208 6.24749 2.52649 -0.00009 2.67730 -0.01238 ( 0.21286 4.00000) 4.63208 9.81325 7.58139 -0.00002 2.67177 -0.01195 ( 0.21286 4.00000) 3.08805 5.34092 10.10826 0.00002 2.67884 0.00913 ( 0.21281 4.00000) 3.08805 5.34092 5.05336 -0.00002 2.68569 0.00928 ( 0.21281 4.00000) 3.08805 8.92182 2.52649 -0.00002 2.67731 -0.01235 ( 0.21286 4.00000) 3.08805 7.13893 7.58139 -0.00000 2.67180 -0.01191 ( 0.21286 4.00000) 4.63208 8.01524 10.10826 -0.00006 2.67884 0.00914 ( 0.21281 4.00000) 4.63208 8.01524 5.05336 -0.00005 2.68573 0.00919 ( 0.21281 4.00000) 7.72012 0.89884 2.52649 0.00000 2.67734 -0.01245 ( 0.21286 4.00000) 7.72012 4.46460 7.58139 -0.00005 2.67182 -0.01191 ( 0.21286 4.00000) 6.17610 10.68957 10.10826 0.00002 2.67885 0.00916 ( 0.21281 4.00000) 6.17610 10.68957 5.05336 -0.00004 2.68568 0.00917 ( 0.21281 4.00000) 6.17610 3.57317 2.52649 -0.00002 2.67740 -0.01238 ( 0.21286 4.00000) 6.17610 1.79028 7.58139 -0.00001 2.67184 -0.01195 ( 0.21286 4.00000) 7.72012 2.66659 10.10826 -0.00000 2.67894 0.00913 ( 0.21281 4.00000) 7.72012 2.66659 5.05336 -0.00008 2.68568 0.00919 ( 0.21281 4.00000) 7.72012 6.24749 2.52649 -0.00003 2.67728 -0.01248 ( 0.21286 4.00000) 7.72012 9.81325 7.58139 -0.00005 2.67182 -0.01202 ( 0.21286 4.00000) 6.17610 5.34092 10.10826 0.00007 2.67879 0.00913 ( 0.21281 4.00000) 6.17610 5.34092 5.05336 0.00000 2.68568 0.00918 ( 0.21281 4.00000) 6.17610 8.92182 2.52649 0.00000 2.67736 -0.01232 ( 0.21286 4.00000) 6.17610 7.13893 7.58139 0.00000 2.67181 -0.01196 ( 0.21286 4.00000) 7.72012 8.01524 10.10826 -0.00001 2.67884 0.00913 ( 0.21281 4.00000) 7.72012 8.01524 5.05336 -0.00007 2.68577 0.00929 ( 0.21281 4.00000) 10.80818 0.89884 2.52649 0.00001 2.67734 -0.01238 ( 0.21286 4.00000) 10.80818 4.46460 7.58139 -0.00001 2.67184 -0.01195 ( 0.21286 4.00000) 9.26415 10.68957 10.10826 -0.00003 2.67887 0.00916 ( 0.21281 4.00000) 9.26415 10.68957 5.05336 -0.00002 2.68570 0.00921 ( 0.21281 4.00000) 9.26415 3.57317 2.52649 -0.00005 2.67741 -0.01241 ( 0.21286 4.00000) 9.26415 1.79028 7.58139 -0.00001 2.67173 -0.01194 ( 0.21286 4.00000) 10.80818 2.66659 10.10826 -0.00002 2.67895 0.00914 ( 0.21281 4.00000) 10.80818 2.66659 5.05336 -0.00000 2.68572 0.00922 ( 0.21281 4.00000) 10.80818 6.24749 2.52649 -0.00001 2.67732 -0.01241 ( 0.21286 4.00000) 10.80818 9.81325 7.58139 -0.00004 2.67186 -0.01197 ( 0.21286 4.00000) 9.26415 5.34092 10.10826 0.00001 2.67884 0.00912 ( 0.21281 4.00000) 9.26415 5.34092 5.05336 0.00002 2.68572 0.00924 ( 0.21281 4.00000) 9.26415 8.92182 2.52649 -0.00002 2.67735 -0.01234 ( 0.21286 4.00000) 9.26415 7.13893 7.58139 -0.00001 2.67179 -0.01190 ( 0.21286 4.00000) 10.80818 8.01524 10.10826 0.00001 2.67882 0.00916 ( 0.21281 4.00000) 10.80818 8.01524 5.05336 0.00002 2.68576 0.00919 ( 0.21281 4.00000) 1.54402 0.91144 4.42750 0.00000 -2.69742 -0.00533 ( -0.08975 4.00000) 1.54402 4.47721 9.48240 0.00001 -2.69921 -0.00486 ( -0.08975 4.00000) 0.00000 10.67809 1.89353 -0.00019 -2.65983 0.00813 ( -0.08959 4.00000) 0.00000 10.67808 6.94843 -0.00001 -2.64767 0.00812 ( -0.08959 4.00000) 0.00000 3.58577 4.42750 0.00007 -2.69741 -0.00539 ( -0.08975 4.00000) 0.00000 1.80288 9.48240 0.00006 -2.69918 -0.00491 ( -0.08975 4.00000) 1.54402 2.65511 1.89353 -0.00020 -2.65977 0.00817 ( -0.08959 4.00000) 1.54402 2.65511 6.94843 -0.00009 -2.64763 0.00832 ( -0.08959 4.00000) 1.54402 6.26009 4.42750 0.00000 -2.69733 -0.00537 ( -0.08975 4.00000) 1.54402 9.82586 9.48240 0.00001 -2.69928 -0.00500 ( -0.08975 4.00000) 0.00000 5.32944 1.89353 -0.00015 -2.65988 0.00813 ( -0.08959 4.00000) 0.00000 5.32944 6.94843 -0.00014 -2.64757 0.00813 ( -0.08959 4.00000) 0.00000 8.93442 4.42750 0.00002 -2.69750 -0.00539 ( -0.08975 4.00000) 0.00000 7.15153 9.48240 -0.00006 -2.69930 -0.00475 ( -0.08975 4.00000) 1.54402 8.00376 1.89353 -0.00018 -2.65972 0.00813 ( -0.08959 4.00000) 1.54402 8.00376 6.94843 -0.00008 -2.64770 0.00832 ( -0.08959 4.00000) 4.63208 0.91144 4.42750 -0.00002 -2.69745 -0.00538 ( -0.08975 4.00000) 4.63208 4.47721 9.48240 -0.00002 -2.69916 -0.00493 ( -0.08975 4.00000) 3.08805 10.67809 1.89353 -0.00005 -2.65984 0.00818 ( -0.08959 4.00000) 3.08805 10.67808 6.94843 0.00008 -2.64763 0.00818 ( -0.08959 4.00000) 3.08805 3.58577 4.42750 0.00004 -2.69744 -0.00532 ( -0.08975 4.00000) 3.08805 1.80288 9.48240 0.00007 -2.69909 -0.00485 ( -0.08975 4.00000) 4.63208 2.65511 1.89353 -0.00023 -2.65977 0.00824 ( -0.08959 4.00000) 4.63208 2.65511 6.94843 -0.00009 -2.64770 0.00817 ( -0.08959 4.00000) 4.63208 6.26009 4.42750 0.00002 -2.69739 -0.00540 ( -0.08975 4.00000) 4.63208 9.82586 9.48240 -0.00004 -2.69925 -0.00496 ( -0.08975 4.00000) 3.08805 5.32944 1.89353 -0.00004 -2.65972 0.00821 ( -0.08959 4.00000) 3.08805 5.32944 6.94843 0.00006 -2.64764 0.00815 ( -0.08959 4.00000) 3.08805 8.93442 4.42750 0.00011 -2.69740 -0.00537 ( -0.08975 4.00000) 3.08805 7.15153 9.48240 -0.00008 -2.69916 -0.00491 ( -0.08975 4.00000) 4.63208 8.00376 1.89353 -0.00015 -2.65973 0.00809 ( -0.08959 4.00000) 4.63208 8.00376 6.94843 -0.00014 -2.64767 0.00821 ( -0.08959 4.00000) 7.72012 0.91144 4.42750 0.00005 -2.69733 -0.00530 ( -0.08975 4.00000) 7.72012 4.47721 9.48240 -0.00009 -2.69910 -0.00470 ( -0.08975 4.00000) 6.17610 10.67809 1.89353 -0.00002 -2.65973 0.00812 ( -0.08959 4.00000) 6.17610 10.67808 6.94843 0.00014 -2.64770 0.00819 ( -0.08959 4.00000) 6.17610 3.58577 4.42750 -0.00001 -2.69744 -0.00541 ( -0.08975 4.00000) 6.17610 1.80288 9.48240 0.00000 -2.69915 -0.00491 ( -0.08975 4.00000) 7.72012 2.65511 1.89353 -0.00011 -2.65982 0.00816 ( -0.08959 4.00000) 7.72012 2.65511 6.94843 -0.00012 -2.64766 0.00814 ( -0.08959 4.00000) 7.72012 6.26009 4.42750 -0.00003 -2.69741 -0.00527 ( -0.08975 4.00000) 7.72012 9.82586 9.48240 -0.00005 -2.69918 -0.00488 ( -0.08975 4.00000) 6.17610 5.32944 1.89353 -0.00001 -2.65974 0.00808 ( -0.08959 4.00000) 6.17610 5.32944 6.94843 0.00013 -2.64764 0.00827 ( -0.08959 4.00000) 6.17610 8.93442 4.42750 -0.00001 -2.69732 -0.00537 ( -0.08975 4.00000) 6.17610 7.15153 9.48240 -0.00001 -2.69919 -0.00489 ( -0.08975 4.00000) 7.72012 8.00376 1.89353 -0.00018 -2.65974 0.00816 ( -0.08959 4.00000) 7.72012 8.00376 6.94843 -0.00010 -2.64767 0.00813 ( -0.08959 4.00000) 10.80818 0.91144 4.42750 -0.00009 -2.69745 -0.00536 ( -0.08975 4.00000) 10.80818 4.47721 9.48240 -0.00003 -2.69917 -0.00476 ( -0.08975 4.00000) 9.26415 10.67809 1.89353 -0.00018 -2.65978 0.00814 ( -0.08959 4.00000) 9.26415 10.67808 6.94843 0.00003 -2.64764 0.00821 ( -0.08959 4.00000) 9.26415 3.58577 4.42750 0.00002 -2.69733 -0.00541 ( -0.08975 4.00000) 9.26415 1.80288 9.48240 -0.00002 -2.69917 -0.00488 ( -0.08975 4.00000) 10.80818 2.65511 1.89353 -0.00014 -2.65983 0.00813 ( -0.08959 4.00000) 10.80818 2.65511 6.94843 -0.00000 -2.64773 0.00823 ( -0.08959 4.00000) 10.80818 6.26009 4.42750 -0.00005 -2.69735 -0.00534 ( -0.08975 4.00000) 10.80818 9.82586 9.48240 -0.00003 -2.69919 -0.00476 ( -0.08975 4.00000) 9.26415 5.32944 1.89353 -0.00018 -2.65982 0.00816 ( -0.08959 4.00000) 9.26415 5.32944 6.94843 0.00007 -2.64767 0.00823 ( -0.08959 4.00000) 9.26415 8.93442 4.42750 -0.00000 -2.69735 -0.00534 ( -0.08975 4.00000) 9.26415 7.15153 9.48240 -0.00000 -2.69934 -0.00493 ( -0.08975 4.00000) 10.80818 8.00376 1.89353 -0.00021 -2.65979 0.00807 ( -0.08959 4.00000) 10.80818 8.00376 6.94843 0.00005 -2.64753 0.00837 ( -0.08959 4.00000) ----------------------------------------------------------------------------------------- total drift (improves with k-points): -0.00348 0.15526 0.00284 -------------------------------------------------------------------------------------------------------- Linear response to external field, progress : Direction: 3 ----------------------------------------- Iteration 3( 1) --------------------------------------- POT+DIJ: cpu time 4.8581: real time 4.8646 HAMIL1: cpu time 24.7490: real time 24.7712 LRDIAG: cpu time 7.2540: real time 7.2604 LRDIIS: cpu time 79.5595: real time 79.6062 LRDIAG: cpu time 9.0723: real time 9.0774 -------------------------------------------- LOOP: cpu time 125.4932: real time 125.5801 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 = -23.41741323 --------------------------------------------------- free energy TOTEN = -23.41741323 eV energy without entropy = -23.41741323 ----------------------------------------- Iteration 3( 2) --------------------------------------- POT+DIJ: cpu time 4.6252: real time 4.6321 HAMIL1: cpu time 25.7760: real time 25.7918 LRDIAG: cpu time 7.7212: real time 7.7294 LRDIIS: cpu time 68.9243: real time 68.9798 LRDIAG: cpu time 8.4793: real time 8.4862 MIXING: cpu time 0.0692: real time 0.0694 -------------------------------------------- LOOP: cpu time 122.1435: real time 122.2412 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 = -24.13725659 --------------------------------------------------- free energy TOTEN = -24.13725659 eV energy without entropy = -24.13725659 ----------------------------------------- Iteration 3( 3) --------------------------------------- POT+DIJ: cpu time 4.9437: real time 4.9529 HAMIL1: cpu time 26.0128: real time 26.0346 LRDIAG: cpu time 7.3838: real time 7.3916 LRDIIS: cpu time 69.2305: real time 69.2850 LRDIAG: cpu time 7.5608: real time 7.5672 MIXING: cpu time 0.0716: real time 0.0718 -------------------------------------------- LOOP: cpu time 121.6392: real time 121.7442 Broyden mixing: rms(total) = 0.41484E+00 rms(broyden)= 0.41482E+00 rms(prec ) = 0.48109E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3719 2.3719 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.43524458 -V(xc)+E(xc) XCENC = 0.25513198 PAW double counting = 1.95372287 -1.95134959 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -23.33659670 --------------------------------------------------- free energy TOTEN = -23.51433601 eV energy without entropy = -23.51433601 ----------------------------------------- Iteration 3( 4) --------------------------------------- POT+DIJ: cpu time 4.9512: real time 4.9620 HAMIL1: cpu time 26.1461: real time 26.1857 LRDIAG: cpu time 7.8734: real time 7.8824 LRDIIS: cpu time 70.5491: real time 70.6135 LRDIAG: cpu time 7.4269: real time 7.4327 MIXING: cpu time 0.1026: real time 0.1026 -------------------------------------------- LOOP: cpu time 123.4560: real time 123.5919 Broyden mixing: rms(total) = 0.62751E-01 rms(broyden)= 0.62747E-01 rms(prec ) = 0.71398E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1966 1.9964 2.3968 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.33653102 -V(xc)+E(xc) XCENC = 1.44161893 PAW double counting = 10.67491758 -10.66029458 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.55199982 --------------------------------------------------- free energy TOTEN = -23.43228890 eV energy without entropy = -23.43228890 ----------------------------------------- Iteration 3( 5) --------------------------------------- POT+DIJ: cpu time 5.5881: real time 5.5969 HAMIL1: cpu time 26.6090: real time 26.6333 LRDIAG: cpu time 7.5899: real time 7.5978 LRDIIS: cpu time 70.8101: real time 70.8719 LRDIAG: cpu time 7.9235: real time 7.9241 MIXING: cpu time 0.0995: real time 0.0996 -------------------------------------------- LOOP: cpu time 125.6550: real time 125.7616 Broyden mixing: rms(total) = 0.92125E-02 rms(broyden)= 0.92104E-02 rms(prec ) = 0.10206E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0002 1.4440 2.4396 2.1170 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41222872 -V(xc)+E(xc) XCENC = 1.56752317 PAW double counting = 10.74769014 -10.73094044 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.63723659 --------------------------------------------------- free energy TOTEN = -23.46519245 eV energy without entropy = -23.46519245 ----------------------------------------- Iteration 3( 6) --------------------------------------- POT+DIJ: cpu time 4.9387: real time 4.9510 HAMIL1: cpu time 27.5128: real time 27.5346 LRDIAG: cpu time 7.8251: real time 7.8355 LRDIIS: cpu time 73.0364: real time 73.1133 LRDIAG: cpu time 8.2835: real time 8.2914 MIXING: cpu time 0.0716: real time 0.0719 -------------------------------------------- LOOP: cpu time 128.6468: real time 128.7836 Broyden mixing: rms(total) = 0.37680E-02 rms(broyden)= 0.37672E-02 rms(prec ) = 0.40956E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8936 0.9871 2.4496 2.4496 1.6881 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42214850 -V(xc)+E(xc) XCENC = 1.58151218 PAW double counting = 10.54084643 -10.52410870 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.64676062 --------------------------------------------------- free energy TOTEN = -23.47065920 eV energy without entropy = -23.47065920 ----------------------------------------- Iteration 3( 7) --------------------------------------- POT+DIJ: cpu time 4.1251: real time 4.1350 HAMIL1: cpu time 25.8013: real time 25.8253 LRDIAG: cpu time 7.6687: real time 7.6776 LRDIIS: cpu time 73.4553: real time 73.5061 LRDIAG: cpu time 6.8408: real time 6.8420 MIXING: cpu time 0.0606: real time 0.0605 -------------------------------------------- LOOP: cpu time 123.7501: real time 123.8462 Broyden mixing: rms(total) = 0.13164E-02 rms(broyden)= 0.13162E-02 rms(prec ) = 0.15145E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8895 2.7822 2.4172 1.9810 0.9694 1.2979 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42530923 -V(xc)+E(xc) XCENC = 1.58617961 PAW double counting = 10.41906271 -10.40238417 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65046911 --------------------------------------------------- free energy TOTEN = -23.47292019 eV energy without entropy = -23.47292019 ----------------------------------------- Iteration 3( 8) --------------------------------------- POT+DIJ: cpu time 4.4325: real time 4.4372 HAMIL1: cpu time 25.7284: real time 25.7423 LRDIAG: cpu time 7.1529: real time 7.1556 LRDIIS: cpu time 74.8935: real time 74.9332 LRDIAG: cpu time 7.6337: real time 7.6381 MIXING: cpu time 0.0647: real time 0.0648 -------------------------------------------- LOOP: cpu time 126.4901: real time 126.5814 Broyden mixing: rms(total) = 0.18962E-03 rms(broyden)= 0.18944E-03 rms(prec ) = 0.21668E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7871 2.8699 2.4546 1.9285 1.3895 1.0401 1.0401 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42969266 -V(xc)+E(xc) XCENC = 1.58953689 PAW double counting = 10.37147557 -10.35482414 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65053115 --------------------------------------------------- free energy TOTEN = -23.47403550 eV energy without entropy = -23.47403550 ----------------------------------------- Iteration 3( 9) --------------------------------------- POT+DIJ: cpu time 4.6993: real time 4.7025 HAMIL1: cpu time 25.6712: real time 25.6787 LRDIAG: cpu time 7.3806: real time 7.3853 LRDIIS: cpu time 76.9330: real time 76.9772 LRDIAG: cpu time 7.5775: real time 7.5776 MIXING: cpu time 0.0743: real time 0.0743 -------------------------------------------- LOOP: cpu time 129.0054: real time 129.0699 Broyden mixing: rms(total) = 0.95600E-04 rms(broyden)= 0.95582E-04 rms(prec ) = 0.10366E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8038 2.8542 2.3960 2.2286 1.8516 1.2724 1.0790 0.9450 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42935581 -V(xc)+E(xc) XCENC = 1.58952684 PAW double counting = 10.36744018 -10.35078696 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65094239 --------------------------------------------------- free energy TOTEN = -23.47411814 eV energy without entropy = -23.47411814 ----------------------------------------- Iteration 3( 10) --------------------------------------- POT+DIJ: cpu time 5.2694: real time 5.2766 HAMIL1: cpu time 26.2251: real time 26.2379 LRDIAG: cpu time 7.4337: real time 7.4379 LRDIIS: cpu time 80.4992: real time 80.5432 LRDIAG: cpu time 7.8866: real time 7.8880 MIXING: cpu time 0.0584: real time 0.0584 -------------------------------------------- LOOP: cpu time 133.7610: real time 133.8335 Broyden mixing: rms(total) = 0.26820E-04 rms(broyden)= 0.26812E-04 rms(prec ) = 0.31430E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8044 2.9506 2.5497 2.3570 2.0219 1.2887 1.2887 0.9894 0.9894 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42950496 -V(xc)+E(xc) XCENC = 1.58958779 PAW double counting = 10.37040827 -10.35375143 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65086526 --------------------------------------------------- free energy TOTEN = -23.47412559 eV energy without entropy = -23.47412559 ----------------------------------------- Iteration 3( 11) --------------------------------------- POT+DIJ: cpu time 5.3119: real time 5.3173 HAMIL1: cpu time 25.9840: real time 25.9958 LRDIAG: cpu time 7.5119: real time 7.5160 LRDIIS: cpu time 83.7848: real time 83.8312 LRDIAG: cpu time 7.3358: real time 7.3385 MIXING: cpu time 0.0919: real time 0.0920 -------------------------------------------- LOOP: cpu time 137.3878: real time 137.4613 Broyden mixing: rms(total) = 0.15125E-04 rms(broyden)= 0.15123E-04 rms(prec ) = 0.18450E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7173 2.9360 2.6537 2.4247 1.9751 1.4048 1.2424 1.0651 0.9763 0.7775 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42942975 -V(xc)+E(xc) XCENC = 1.58957293 PAW double counting = 10.37081352 -10.35415562 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65093424 --------------------------------------------------- free energy TOTEN = -23.47413315 eV energy without entropy = -23.47413315 ----------------------------------------- Iteration 3( 12) --------------------------------------- POT+DIJ: cpu time 5.0225: real time 5.0292 HAMIL1: cpu time 25.9657: real time 25.9845 LRDIAG: cpu time 7.1491: real time 7.1532 LRDIIS: cpu time 87.7688: real time 87.8194 LRDIAG: cpu time 8.1824: real time 8.1835 MIXING: cpu time 0.0576: real time 0.0577 -------------------------------------------- LOOP: cpu time 140.4645: real time 140.5495 Broyden mixing: rms(total) = 0.42634E-05 rms(broyden)= 0.42624E-05 rms(prec ) = 0.49109E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7328 2.9736 2.6737 2.4510 2.1186 1.8744 1.3183 0.9861 0.9861 0.9732 0.9732 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42945196 -V(xc)+E(xc) XCENC = 1.58957642 PAW double counting = 10.37103458 -10.35437677 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65091422 --------------------------------------------------- free energy TOTEN = -23.47413196 eV energy without entropy = -23.47413196 ----------------------------------------- Iteration 3( 13) --------------------------------------- POT+DIJ: cpu time 4.5155: real time 4.5225 HAMIL1: cpu time 25.9023: real time 25.9170 LRDIAG: cpu time 7.8157: real time 7.8206 LRDIIS: cpu time 90.7740: real time 90.8390 LRDIAG: cpu time 7.0565: real time 7.0671 MIXING: cpu time 0.0643: real time 0.0646 -------------------------------------------- LOOP: cpu time 142.2015: real time 142.3072 Broyden mixing: rms(total) = 0.26568E-05 rms(broyden)= 0.26566E-05 rms(prec ) = 0.33047E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6928 3.0289 2.7415 2.4291 2.2706 1.9314 1.2462 1.2462 1.0204 1.0204 0.9686 0.7168 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42945877 -V(xc)+E(xc) XCENC = 1.58957928 PAW double counting = 10.37117504 -10.35451729 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65091051 --------------------------------------------------- free energy TOTEN = -23.47413225 eV energy without entropy = -23.47413225 ----------------------------------------- Iteration 3( 14) --------------------------------------- POT+DIJ: cpu time 4.3350: real time 4.3410 HAMIL1: cpu time 25.7322: real time 25.7485 LRDIAG: cpu time 7.7564: real time 7.7594 LRDIIS: cpu time 93.2905: real time 93.3394 LRDIAG: cpu time 6.8000: real time 6.7991 MIXING: cpu time 0.0613: real time 0.0614 -------------------------------------------- LOOP: cpu time 144.3469: real time 144.4187 Broyden mixing: rms(total) = 0.60912E-06 rms(broyden)= 0.60808E-06 rms(prec ) = 0.67565E-06 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6388 3.0220 2.7674 2.4168 2.2986 1.9508 1.2920 1.2920 1.0480 1.0480 0.9475 0.8385 0.7441 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42945964 -V(xc)+E(xc) XCENC = 1.58957888 PAW double counting = 10.37117976 -10.35452205 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65090919 --------------------------------------------------- free energy TOTEN = -23.47413224 eV energy without entropy = -23.47413224 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 3 : -0.001 -0.006 46.547 dielectric tensor component 3 : -0.000 -0.001 7.305 -------------------------------------------------------------------------------------------------------- FORLOC: cpu time 0.0369: real time 0.0368 FORNL : cpu time 34.0281: real time 34.0010 STRESS: cpu time 70.5023: real time 70.5533 FORCOR: cpu time 0.1364: real time 0.1362 OFIELD: cpu time 0.0121: real time 0.0122 FORLOC: cpu time 0.0419: real time 0.0418 FORNL : cpu time 35.4094: real time 35.3886 STRESS: cpu time 70.2144: real time 70.2690 FORCOR: cpu time 0.1358: real time 0.1358 OFIELD: cpu time 0.0095: real time 0.0095 FORNLD: cpu time 819.1197: real time 820.5303 PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst) ----------------------------------------------------------------------------- 43.48944 0.00041 -0.00087 ( 1.94658 -0.00000 -0.00001) 0.00039 43.47518 0.58767 ( -0.00000 1.94581 0.00011) -0.00088 0.58774-81.61539 ( -0.00001 0.00011 -3.82815) PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2) ----------------------------------------------------------------------------- 0.52159 0.00000 -0.00001 0.00000 0.52142 0.00705 -0.00001 0.00705 -0.97886 POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic) ----------------------------------------------------------------------------------------- 1.54402 0.89884 2.52649 0.00002 0.01045 2.62985 ( 0.21286 4.00000) 1.54402 4.46460 7.58139 -0.00004 0.00997 2.62987 ( 0.21286 4.00000) 0.00000 10.68957 10.10826 0.00007 -0.01974 2.90904 ( 0.21281 4.00000) 0.00000 10.68957 5.05336 -0.00004 -0.01969 2.90895 ( 0.21281 4.00000) 0.00000 3.57317 2.52649 0.00001 0.01027 2.62982 ( 0.21286 4.00000) 0.00000 1.79028 7.58139 -0.00001 0.00995 2.62999 ( 0.21286 4.00000) 1.54402 2.66659 10.10826 0.00001 -0.01971 2.90905 ( 0.21281 4.00000) 1.54402 2.66659 5.05336 -0.00002 -0.01969 2.90898 ( 0.21281 4.00000) 1.54402 6.24749 2.52649 -0.00000 0.01036 2.62989 ( 0.21286 4.00000) 1.54402 9.81325 7.58139 -0.00004 0.01002 2.62993 ( 0.21286 4.00000) 0.00000 5.34092 10.10826 0.00001 -0.01973 2.90898 ( 0.21281 4.00000) 0.00000 5.34092 5.05336 -0.00009 -0.01967 2.90896 ( 0.21281 4.00000) 0.00000 8.92182 2.52649 0.00005 0.01035 2.62988 ( 0.21286 4.00000) 0.00000 7.13893 7.58139 0.00004 0.00996 2.62998 ( 0.21286 4.00000) 1.54402 8.01524 10.10826 0.00013 -0.01964 2.90901 ( 0.21281 4.00000) 1.54402 8.01524 5.05336 -0.00009 -0.01967 2.90897 ( 0.21281 4.00000) 4.63208 0.89884 2.52649 0.00005 0.01039 2.62973 ( 0.21286 4.00000) 4.63208 4.46460 7.58139 0.00012 0.01005 2.62993 ( 0.21286 4.00000) 3.08805 10.68957 10.10826 -0.00001 -0.01980 2.90899 ( 0.21281 4.00000) 3.08805 10.68957 5.05336 0.00002 -0.01971 2.90897 ( 0.21281 4.00000) 3.08805 3.57317 2.52649 0.00006 0.01037 2.62989 ( 0.21286 4.00000) 3.08805 1.79028 7.58139 0.00002 0.01001 2.62998 ( 0.21286 4.00000) 4.63208 2.66659 10.10826 0.00002 -0.01973 2.90906 ( 0.21281 4.00000) 4.63208 2.66659 5.05336 -0.00006 -0.01971 2.90901 ( 0.21281 4.00000) 4.63208 6.24749 2.52649 0.00002 0.01034 2.62986 ( 0.21286 4.00000) 4.63208 9.81325 7.58139 0.00013 0.00999 2.62996 ( 0.21286 4.00000) 3.08805 5.34092 10.10826 -0.00002 -0.01975 2.90893 ( 0.21281 4.00000) 3.08805 5.34092 5.05336 0.00002 -0.01973 2.90895 ( 0.21281 4.00000) 3.08805 8.92182 2.52649 0.00003 0.01036 2.62987 ( 0.21286 4.00000) 3.08805 7.13893 7.58139 -0.00004 0.00994 2.62991 ( 0.21286 4.00000) 4.63208 8.01524 10.10826 0.00007 -0.01978 2.90904 ( 0.21281 4.00000) 4.63208 8.01524 5.05336 0.00001 -0.01962 2.90895 ( 0.21281 4.00000) 7.72012 0.89884 2.52649 -0.00004 0.01033 2.62979 ( 0.21286 4.00000) 7.72012 4.46460 7.58139 0.00002 0.01005 2.63004 ( 0.21286 4.00000) 6.17610 10.68957 10.10826 0.00003 -0.01974 2.90897 ( 0.21281 4.00000) 6.17610 10.68957 5.05336 0.00005 -0.01985 2.90902 ( 0.21281 4.00000) 6.17610 3.57317 2.52649 0.00000 0.01039 2.62996 ( 0.21286 4.00000) 6.17610 1.79028 7.58139 -0.00001 0.00997 2.62992 ( 0.21286 4.00000) 7.72012 2.66659 10.10826 0.00006 -0.01969 2.90903 ( 0.21281 4.00000) 7.72012 2.66659 5.05336 -0.00003 -0.01972 2.90900 ( 0.21281 4.00000) 7.72012 6.24749 2.52649 0.00002 0.01035 2.62989 ( 0.21286 4.00000) 7.72012 9.81325 7.58139 0.00003 0.00994 2.63002 ( 0.21286 4.00000) 6.17610 5.34092 10.10826 -0.00003 -0.01970 2.90896 ( 0.21281 4.00000) 6.17610 5.34092 5.05336 0.00014 -0.01974 2.90898 ( 0.21281 4.00000) 6.17610 8.92182 2.52649 0.00007 0.01041 2.62987 ( 0.21286 4.00000) 6.17610 7.13893 7.58139 -0.00004 0.00994 2.62993 ( 0.21286 4.00000) 7.72012 8.01524 10.10826 0.00001 -0.01979 2.90901 ( 0.21281 4.00000) 7.72012 8.01524 5.05336 -0.00006 -0.01972 2.90903 ( 0.21281 4.00000) 10.80818 0.89884 2.52649 0.00004 0.01035 2.62983 ( 0.21286 4.00000) 10.80818 4.46460 7.58139 -0.00010 0.00997 2.62987 ( 0.21286 4.00000) 9.26415 10.68957 10.10826 -0.00002 -0.01974 2.90898 ( 0.21281 4.00000) 9.26415 10.68957 5.05336 -0.00000 -0.01979 2.90900 ( 0.21281 4.00000) 9.26415 3.57317 2.52649 0.00001 0.01032 2.62986 ( 0.21286 4.00000) 9.26415 1.79028 7.58139 -0.00001 0.01001 2.62990 ( 0.21286 4.00000) 10.80818 2.66659 10.10826 0.00006 -0.01972 2.90900 ( 0.21281 4.00000) 10.80818 2.66659 5.05336 0.00000 -0.01975 2.90897 ( 0.21281 4.00000) 10.80818 6.24749 2.52649 0.00001 0.01030 2.62995 ( 0.21286 4.00000) 10.80818 9.81325 7.58139 -0.00002 0.00998 2.63002 ( 0.21286 4.00000) 9.26415 5.34092 10.10826 -0.00007 -0.01973 2.90904 ( 0.21281 4.00000) 9.26415 5.34092 5.05336 -0.00000 -0.01966 2.90908 ( 0.21281 4.00000) 9.26415 8.92182 2.52649 0.00006 0.01032 2.62986 ( 0.21286 4.00000) 9.26415 7.13893 7.58139 -0.00002 0.00995 2.62986 ( 0.21286 4.00000) 10.80818 8.01524 10.10826 0.00001 -0.01973 2.90898 ( 0.21281 4.00000) 10.80818 8.01524 5.05336 -0.00008 -0.01971 2.90896 ( 0.21281 4.00000) 1.54402 0.91144 4.42750 0.00004 0.00223 -2.73242 ( -0.08975 4.00000) 1.54402 4.47721 9.48240 0.00000 0.00194 -2.73227 ( -0.08975 4.00000) 0.00000 10.67809 1.89353 0.00006 0.00768 -2.80310 ( -0.08959 4.00000) 0.00000 10.67808 6.94843 0.00008 0.00780 -2.80297 ( -0.08959 4.00000) 0.00000 3.58577 4.42750 0.00001 0.00213 -2.73258 ( -0.08975 4.00000) 0.00000 1.80288 9.48240 0.00007 0.00194 -2.73232 ( -0.08975 4.00000) 1.54402 2.65511 1.89353 -0.00005 0.00767 -2.80315 ( -0.08959 4.00000) 1.54402 2.65511 6.94843 0.00011 0.00776 -2.80290 ( -0.08959 4.00000) 1.54402 6.26009 4.42750 -0.00009 0.00209 -2.73264 ( -0.08975 4.00000) 1.54402 9.82586 9.48240 0.00011 0.00188 -2.73225 ( -0.08975 4.00000) 0.00000 5.32944 1.89353 -0.00013 0.00766 -2.80316 ( -0.08959 4.00000) 0.00000 5.32944 6.94843 0.00005 0.00783 -2.80315 ( -0.08959 4.00000) 0.00000 8.93442 4.42750 0.00017 0.00210 -2.73249 ( -0.08975 4.00000) 0.00000 7.15153 9.48240 0.00008 0.00182 -2.73244 ( -0.08975 4.00000) 1.54402 8.00376 1.89353 0.00013 0.00763 -2.80311 ( -0.08959 4.00000) 1.54402 8.00376 6.94843 0.00002 0.00768 -2.80312 ( -0.08959 4.00000) 4.63208 0.91144 4.42750 0.00002 0.00221 -2.73238 ( -0.08975 4.00000) 4.63208 4.47721 9.48240 0.00005 0.00202 -2.73243 ( -0.08975 4.00000) 3.08805 10.67809 1.89353 0.00017 0.00745 -2.80314 ( -0.08959 4.00000) 3.08805 10.67808 6.94843 0.00004 0.00777 -2.80289 ( -0.08959 4.00000) 3.08805 3.58577 4.42750 0.00017 0.00212 -2.73248 ( -0.08975 4.00000) 3.08805 1.80288 9.48240 0.00007 0.00203 -2.73220 ( -0.08975 4.00000) 4.63208 2.65511 1.89353 0.00010 0.00777 -2.80297 ( -0.08959 4.00000) 4.63208 2.65511 6.94843 -0.00001 0.00774 -2.80308 ( -0.08959 4.00000) 4.63208 6.26009 4.42750 -0.00001 0.00200 -2.73256 ( -0.08975 4.00000) 4.63208 9.82586 9.48240 0.00012 0.00196 -2.73244 ( -0.08975 4.00000) 3.08805 5.32944 1.89353 0.00015 0.00746 -2.80298 ( -0.08959 4.00000) 3.08805 5.32944 6.94843 -0.00006 0.00782 -2.80306 ( -0.08959 4.00000) 3.08805 8.93442 4.42750 0.00016 0.00216 -2.73264 ( -0.08975 4.00000) 3.08805 7.15153 9.48240 -0.00007 0.00189 -2.73245 ( -0.08975 4.00000) 4.63208 8.00376 1.89353 -0.00004 0.00751 -2.80322 ( -0.08959 4.00000) 4.63208 8.00376 6.94843 0.00008 0.00779 -2.80324 ( -0.08959 4.00000) 7.72012 0.91144 4.42750 0.00004 0.00223 -2.73235 ( -0.08975 4.00000) 7.72012 4.47721 9.48240 0.00023 0.00186 -2.73245 ( -0.08975 4.00000) 6.17610 10.67809 1.89353 0.00024 0.00748 -2.80306 ( -0.08959 4.00000) 6.17610 10.67808 6.94843 -0.00007 0.00766 -2.80292 ( -0.08959 4.00000) 6.17610 3.58577 4.42750 0.00020 0.00214 -2.73241 ( -0.08975 4.00000) 6.17610 1.80288 9.48240 -0.00012 0.00187 -2.73230 ( -0.08975 4.00000) 7.72012 2.65511 1.89353 0.00009 0.00767 -2.80305 ( -0.08959 4.00000) 7.72012 2.65511 6.94843 0.00018 0.00769 -2.80297 ( -0.08959 4.00000) 7.72012 6.26009 4.42750 -0.00002 0.00206 -2.73232 ( -0.08975 4.00000) 7.72012 9.82586 9.48240 0.00011 0.00188 -2.73246 ( -0.08975 4.00000) 6.17610 5.32944 1.89353 0.00015 0.00758 -2.80310 ( -0.08959 4.00000) 6.17610 5.32944 6.94843 0.00002 0.00765 -2.80276 ( -0.08959 4.00000) 6.17610 8.93442 4.42750 0.00004 0.00215 -2.73252 ( -0.08975 4.00000) 6.17610 7.15153 9.48240 -0.00013 0.00191 -2.73244 ( -0.08975 4.00000) 7.72012 8.00376 1.89353 0.00005 0.00750 -2.80298 ( -0.08959 4.00000) 7.72012 8.00376 6.94843 0.00005 0.00772 -2.80311 ( -0.08959 4.00000) 10.80818 0.91144 4.42750 0.00019 0.00206 -2.73239 ( -0.08975 4.00000) 10.80818 4.47721 9.48240 0.00007 0.00180 -2.73252 ( -0.08975 4.00000) 9.26415 10.67809 1.89353 0.00001 0.00755 -2.80318 ( -0.08959 4.00000) 9.26415 10.67808 6.94843 0.00001 0.00760 -2.80302 ( -0.08959 4.00000) 9.26415 3.58577 4.42750 0.00008 0.00197 -2.73248 ( -0.08975 4.00000) 9.26415 1.80288 9.48240 -0.00002 0.00178 -2.73246 ( -0.08975 4.00000) 10.80818 2.65511 1.89353 0.00008 0.00769 -2.80318 ( -0.08959 4.00000) 10.80818 2.65511 6.94843 0.00016 0.00764 -2.80311 ( -0.08959 4.00000) 10.80818 6.26009 4.42750 0.00002 0.00208 -2.73234 ( -0.08975 4.00000) 10.80818 9.82586 9.48240 0.00011 0.00181 -2.73237 ( -0.08975 4.00000) 9.26415 5.32944 1.89353 0.00004 0.00764 -2.80300 ( -0.08959 4.00000) 9.26415 5.32944 6.94843 0.00001 0.00775 -2.80311 ( -0.08959 4.00000) 9.26415 8.93442 4.42750 0.00024 0.00204 -2.73242 ( -0.08975 4.00000) 9.26415 7.15153 9.48240 0.00004 0.00189 -2.73246 ( -0.08975 4.00000) 10.80818 8.00376 1.89353 0.00001 0.00762 -2.80304 ( -0.08959 4.00000) 10.80818 8.00376 6.94843 0.00012 0.00775 -2.80300 ( -0.08959 4.00000) ----------------------------------------------------------------------------------------- total drift (improves with k-points): 0.00439 0.00350 0.10924 -------------------------------------------------------------------------------------------------------- MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT) ------------------------------------------------------ 7.008862 0.000049 -0.000088 0.000048 7.011172 -0.000860 -0.000078 -0.000845 7.305162 ------------------------------------------------------ -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT) ------------------------------------------------------ 7.008862 0.000049 -0.000088 0.000048 7.011172 -0.000860 -0.000078 -0.000845 7.305162 ------------------------------------------------------ PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst) XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------- x -0.00023 -0.00149 0.00128 -0.29904 -0.00022 48.57897 y 0.19516 -0.40059 0.17048 0.00100 48.67674 0.00060 z 43.48944 43.47518 -81.61539 0.00039 0.58774 -0.00087 PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2) XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------- x -0.00000 -0.00002 0.00002 -0.00359 -0.00000 0.58264 y 0.00234 -0.00480 0.00204 0.00001 0.58381 0.00001 z 0.52159 0.52142 -0.97886 0.00000 0.00705 -0.00001 BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output) --------------------------------------------------------------------------------- ion 1 1 2.66808 0.00002 0.00004 2 0.00000 2.67618 -0.01233 3 -0.00001 0.01042 2.62900 ion 2 1 2.67343 -0.00011 -0.00004 2 0.00005 2.67063 -0.01192 3 -0.00007 0.00995 2.62902 ion 3 1 2.68172 0.00005 -0.00010 2 -0.00004 2.67763 0.00919 3 0.00003 -0.01977 2.90818 ion 4 1 2.67487 0.00000 0.00003 2 0.00001 2.68454 0.00926 3 -0.00007 -0.01972 2.90810 ion 5 1 2.66799 0.00004 -0.00001 2 0.00004 2.67614 -0.01240 3 -0.00002 0.01025 2.62897 ion 6 1 2.67349 -0.00000 -0.00011 2 0.00009 2.67062 -0.01194 3 -0.00004 0.00993 2.62913 ion 7 1 2.68175 -0.00001 -0.00005 2 -0.00001 2.67767 0.00912 3 -0.00002 -0.01974 2.90819 ion 8 1 2.67490 -0.00000 -0.00004 2 0.00006 2.68451 0.00918 3 -0.00006 -0.01972 2.90813 ion 9 1 2.66806 0.00005 -0.00006 2 0.00001 2.67613 -0.01236 3 -0.00004 0.01033 2.62903 ion 10 1 2.67349 -0.00005 -0.00009 2 -0.00002 2.67060 -0.01200 3 -0.00008 0.00999 2.62907 ion 11 1 2.68171 0.00007 -0.00006 2 -0.00003 2.67766 0.00913 3 -0.00003 -0.01976 2.90813 ion 12 1 2.67485 -0.00003 -0.00003 2 0.00004 2.68450 0.00923 3 -0.00012 -0.01970 2.90810 ion 13 1 2.66811 0.00004 0.00006 2 0.00005 2.67606 -0.01239 3 0.00001 0.01032 2.62903 ion 14 1 2.67350 0.00002 -0.00005 2 0.00007 2.67056 -0.01192 3 0.00001 0.00993 2.62913 ion 15 1 2.68172 0.00002 -0.00011 2 0.00004 2.67753 0.00912 3 0.00010 -0.01967 2.90816 ion 16 1 2.67480 0.00004 -0.00006 2 0.00005 2.68449 0.00915 3 -0.00012 -0.01970 2.90812 ion 17 1 2.66812 -0.00001 -0.00002 2 -0.00005 2.67611 -0.01237 3 0.00001 0.01036 2.62887 ion 18 1 2.67347 -0.00011 -0.00004 2 -0.00007 2.67065 -0.01192 3 0.00009 0.01002 2.62908 ion 19 1 2.68175 0.00005 0.00002 2 0.00006 2.67762 0.00918 3 -0.00005 -0.01983 2.90813 ion 20 1 2.67482 -0.00004 0.00009 2 0.00002 2.68451 0.00919 3 -0.00001 -0.01974 2.90812 ion 21 1 2.66796 -0.00003 0.00008 2 0.00003 2.67614 -0.01244 3 0.00002 0.01034 2.62904 ion 22 1 2.67342 0.00001 -0.00003 2 0.00003 2.67065 -0.01191 3 -0.00001 0.00998 2.62913 ion 23 1 2.68174 -0.00001 -0.00007 2 -0.00001 2.67767 0.00909 3 -0.00002 -0.01976 2.90821 ion 24 1 2.67480 0.00005 0.00001 2 0.00001 2.68450 0.00916 3 -0.00009 -0.01974 2.90816 ion 25 1 2.66806 -0.00005 0.00004 2 -0.00006 2.67609 -0.01241 3 -0.00002 0.01031 2.62901 ion 26 1 2.67348 -0.00003 -0.00005 2 0.00000 2.67056 -0.01197 3 0.00009 0.00997 2.62911 ion 27 1 2.68173 0.00008 -0.00003 2 0.00005 2.67762 0.00911 3 -0.00005 -0.01978 2.90808 ion 28 1 2.67485 0.00002 -0.00004 2 0.00001 2.68448 0.00926 3 -0.00001 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2.67481 0.00001 0.00001 2 -0.00005 2.68447 0.00916 3 -0.00006 -0.01975 2.90814 ion 41 1 2.66806 -0.00005 0.00001 2 -0.00001 2.67607 -0.01250 3 -0.00002 0.01032 2.62903 ion 42 1 2.67341 0.00003 -0.00007 2 -0.00002 2.67061 -0.01205 3 -0.00001 0.00991 2.62917 ion 43 1 2.68172 0.00006 -0.00002 2 0.00010 2.67758 0.00910 3 -0.00007 -0.01973 2.90811 ion 44 1 2.67481 0.00001 -0.00008 2 0.00003 2.68447 0.00916 3 0.00011 -0.01977 2.90813 ion 45 1 2.66803 0.00009 0.00005 2 0.00003 2.67614 -0.01234 3 0.00003 0.01039 2.62902 ion 46 1 2.67339 0.00004 -0.00007 2 0.00003 2.67060 -0.01198 3 -0.00008 0.00991 2.62907 ion 47 1 2.68178 0.00002 -0.00005 2 0.00001 2.67763 0.00911 3 -0.00002 -0.01981 2.90816 ion 48 1 2.67481 0.00000 -0.00001 2 -0.00004 2.68455 0.00926 3 -0.00010 -0.01975 2.90817 ion 49 1 2.66803 0.00001 0.00003 2 0.00004 2.67613 -0.01241 3 0.00001 0.01032 2.62898 ion 50 1 2.67339 0.00001 -0.00007 2 0.00001 2.67063 -0.01197 3 -0.00013 0.00994 2.62902 ion 51 1 2.68170 0.00004 -0.00003 2 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-2.73350 ion 74 1 -2.69600 -0.00011 -0.00002 2 0.00004 -2.70050 -0.00502 3 0.00007 0.00186 -2.73311 ion 75 1 -2.64583 -0.00015 -0.00005 2 -0.00013 -2.66109 0.00811 3 -0.00016 0.00763 -2.80401 ion 76 1 -2.65825 0.00004 -0.00010 2 -0.00011 -2.64878 0.00810 3 0.00002 0.00780 -2.80401 ion 77 1 -2.69789 -0.00006 0.00014 2 0.00005 -2.69871 -0.00541 3 0.00014 0.00207 -2.73335 ion 78 1 -2.69598 -0.00002 0.00001 2 -0.00003 -2.70051 -0.00477 3 0.00005 0.00179 -2.73330 ion 79 1 -2.64589 -0.00013 -0.00002 2 -0.00015 -2.66093 0.00811 3 0.00009 0.00761 -2.80396 ion 80 1 -2.65819 0.00003 0.00006 2 -0.00005 -2.64891 0.00830 3 -0.00001 0.00765 -2.80397 ion 81 1 -2.69794 0.00004 0.00007 2 0.00001 -2.69866 -0.00540 3 -0.00001 0.00218 -2.73323 ion 82 1 -2.69599 0.00003 -0.00008 2 0.00000 -2.70038 -0.00495 3 0.00002 0.00199 -2.73328 ion 83 1 -2.64582 -0.00016 -0.00005 2 -0.00002 -2.66105 0.00815 3 0.00014 0.00743 -2.80399 ion 84 1 -2.65834 -0.00004 -0.00001 2 0.00011 -2.64884 0.00815 3 0.00001 0.00775 -2.80374 ion 85 1 -2.69807 -0.00003 0.00005 2 0.00007 -2.69866 -0.00534 3 0.00014 0.00210 -2.73333 ion 86 1 -2.69594 -0.00000 0.00012 2 0.00009 -2.70030 -0.00487 3 0.00004 0.00200 -2.73305 ion 87 1 -2.64562 -0.00014 0.00019 2 -0.00020 -2.66099 0.00822 3 0.00006 0.00774 -2.80383 ion 88 1 -2.65827 0.00009 0.00001 2 -0.00006 -2.64891 0.00815 3 -0.00004 0.00771 -2.80393 ion 89 1 -2.69795 0.00005 0.00010 2 0.00005 -2.69860 -0.00542 3 -0.00005 0.00197 -2.73342 ion 90 1 -2.69594 0.00001 0.00001 2 -0.00002 -2.70046 -0.00498 3 0.00009 0.00193 -2.73329 ion 91 1 -2.64592 -0.00004 -0.00005 2 -0.00002 -2.66094 0.00818 3 0.00012 0.00743 -2.80384 ion 92 1 -2.65826 -0.00006 -0.00007 2 0.00008 -2.64886 0.00813 3 -0.00009 0.00779 -2.80392 ion 93 1 -2.69803 -0.00001 0.00002 2 0.00014 -2.69862 -0.00539 3 0.00013 0.00213 -2.73350 ion 94 1 -2.69600 0.00006 0.00004 2 -0.00006 -2.70038 -0.00493 3 -0.00011 0.00186 -2.73330 ion 95 1 -2.64583 -0.00009 0.00011 2 -0.00013 -2.66094 0.00807 3 -0.00008 0.00748 -2.80407 ion 96 1 -2.65819 0.00013 -0.00009 2 -0.00011 -2.64888 0.00818 3 0.00005 0.00776 -2.80410 ion 97 1 -2.69800 0.00007 0.00011 2 0.00008 -2.69854 -0.00532 3 0.00001 0.00220 -2.73321 ion 98 1 -2.69589 0.00005 0.00004 2 -0.00006 -2.70031 -0.00472 3 0.00020 0.00184 -2.73330 ion 99 1 -2.64584 -0.00013 -0.00006 2 0.00001 -2.66094 0.00810 3 0.00021 0.00746 -2.80391 ion 100 1 -2.65826 -0.00006 0.00011 2 0.00017 -2.64891 0.00817 3 -0.00010 0.00764 -2.80377 ion 101 1 -2.69800 0.00011 0.00008 2 0.00001 -2.69866 -0.00543 3 0.00016 0.00212 -2.73326 ion 102 1 -2.69594 -0.00003 -0.00000 2 0.00003 -2.70036 -0.00493 3 -0.00015 0.00184 -2.73315 ion 103 1 -2.64575 -0.00020 0.00008 2 -0.00008 -2.66103 0.00814 3 0.00006 0.00764 -2.80391 ion 104 1 -2.65833 0.00005 -0.00006 2 -0.00009 -2.64887 0.00812 3 0.00014 0.00766 -2.80382 ion 105 1 -2.69803 -0.00001 0.00014 2 0.00000 -2.69862 -0.00529 3 -0.00006 0.00203 -2.73317 ion 106 1 -2.69590 0.00009 -0.00002 2 -0.00003 -2.70039 -0.00490 3 0.00007 0.00185 -2.73332 ion 107 1 -2.64587 -0.00005 0.00012 2 0.00001 -2.66095 0.00805 3 0.00011 0.00755 -2.80395 ion 108 1 -2.65825 -0.00009 0.00021 2 0.00016 -2.64885 0.00825 3 -0.00001 0.00762 -2.80361 ion 109 1 -2.69806 0.00009 -0.00006 2 0.00002 -2.69853 -0.00539 3 0.00001 0.00213 -2.73337 ion 110 1 -2.69608 0.00004 0.00012 2 0.00002 -2.70040 -0.00491 3 -0.00017 0.00188 -2.73330 ion 111 1 -2.64580 -0.00003 0.00009 2 -0.00015 -2.66095 0.00813 3 0.00001 0.00747 -2.80383 ion 112 1 -2.65825 0.00010 -0.00017 2 -0.00008 -2.64888 0.00811 3 0.00001 0.00769 -2.80396 ion 113 1 -2.69813 0.00007 -0.00004 2 -0.00006 -2.69866 -0.00539 3 0.00015 0.00203 -2.73325 ion 114 1 -2.69600 0.00007 -0.00005 2 -0.00000 -2.70038 -0.00478 3 0.00003 0.00177 -2.73337 ion 115 1 -2.64595 -0.00017 0.00003 2 -0.00016 -2.66099 0.00812 3 -0.00003 0.00752 -2.80403 ion 116 1 -2.65814 0.00005 0.00004 2 0.00005 -2.64885 0.00818 3 -0.00002 0.00758 -2.80387 ion 117 1 -2.69801 0.00004 0.00002 2 0.00004 -2.69854 -0.00544 3 0.00005 0.00194 -2.73333 ion 118 1 -2.69589 -0.00003 0.00002 2 0.00001 -2.70038 -0.00491 3 -0.00005 0.00176 -2.73331 ion 119 1 -2.64586 -0.00008 0.00003 2 -0.00012 -2.66104 0.00810 3 0.00005 0.00766 -2.80403 ion 120 1 -2.65823 0.00001 -0.00003 2 0.00002 -2.64894 0.00821 3 0.00012 0.00761 -2.80396 ion 121 1 -2.69805 0.00006 -0.00015 2 -0.00003 -2.69856 -0.00536 3 -0.00002 0.00206 -2.73320 ion 122 1 -2.69601 -0.00010 0.00011 2 -0.00001 -2.70040 -0.00478 3 0.00007 0.00179 -2.73323 ion 123 1 -2.64586 -0.00019 -0.00004 2 -0.00015 -2.66103 0.00814 3 0.00001 0.00762 -2.80385 ion 124 1 -2.65820 0.00008 0.00004 2 0.00010 -2.64888 0.00821 3 -0.00003 0.00772 -2.80397 ion 125 1 -2.69789 0.00007 -0.00003 2 0.00003 -2.69857 -0.00536 3 0.00021 0.00202 -2.73327 ion 126 1 -2.69607 -0.00008 -0.00004 2 0.00003 -2.70055 -0.00495 3 0.00001 0.00186 -2.73331 ion 127 1 -2.64584 -0.00010 0.00001 2 -0.00018 -2.66101 0.00804 3 -0.00002 0.00759 -2.80389 ion 128 1 -2.65824 -0.00000 -0.00004 2 0.00008 -2.64874 0.00835 3 0.00009 0.00772 -2.80385 -------------------------------------------------------------------------------------------------------- LOOP+: cpu time 21440.2677: real time 21463.3891 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): 21497.316 User time (sec): 21206.060 System time (sec): 291.256 Elapsed time (sec): 21520.513 Maximum memory used (kb): 11745024. Average memory used (kb): N/A Minor page faults: 24422514 Major page faults: 0 Voluntary context switches: 415011