vasp.6.4.2 20Jul23 (build Jun 11 2024 05:00:41) complex executed on LinuxNV date 2024.11.23 17:08:34 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 0.124 0.083 0.250- 67 1.87 71 1.89 65 1.90 83 1.91 4 3.09 21 3.09 5 3.09 17 3.09 49 3.09 29 3.09 13 3.09 8 3.09 19 3.09 7 3.09 3 3.09 20 3.10 2 0.126 0.417 0.750- 92 1.87 72 1.89 66 1.90 76 1.91 27 3.09 14 3.09 6 3.09 22 3.09 30 3.09 18 3.09 50 3.09 7 3.09 12 3.09 8 3.09 28 3.09 11 3.10 3 0.999 0.000 1.000- 122 1.87 70 1.89 67 1.90 74 1.91 58 3.09 55 3.09 63 3.09 15 3.09 7 3.09 51 3.09 19 3.09 6 3.09 49 3.09 13 3.09 1 3.09 10 3.10 4 0.001 0.000 0.500- 65 1.87 77 1.89 68 1.90 113 1.91 1 3.09 8 3.09 56 3.09 16 3.09 64 3.09 20 3.09 52 3.09 13 3.09 10 3.09 6 3.09 58 3.09 49 3.10 5 0.999 0.333 0.250- 119 1.87 75 1.89 69 1.90 71 1.91 56 3.09 49 3.09 1 3.09 57 3.09 53 3.09 9 3.09 21 3.09 12 3.09 7 3.09 11 3.09 55 3.09 8 3.10 6 0.001 0.167 0.750- 72 1.87 68 1.89 70 1.90 120 1.91 7 3.09 2 3.09 10 3.09 22 3.09 50 3.09 58 3.09 54 3.09 3 3.09 56 3.09 4 3.09 8 3.09 55 3.10 7 0.124 0.250 1.000- 70 1.87 66 1.89 71 1.90 86 1.91 6 3.09 19 3.09 27 3.09 3 3.09 11 3.09 23 3.09 55 3.09 2 3.09 5 3.09 1 3.09 21 3.09 22 3.10 8 0.126 0.250 0.500- 85 1.87 65 1.89 72 1.90 69 1.91 21 3.09 4 3.09 20 3.09 12 3.09 28 3.09 24 3.09 56 3.09 1 3.09 22 3.09 2 3.09 6 3.09 5 3.10 9 0.124 0.583 0.250- 75 1.87 79 1.89 73 1.90 91 1.91 12 3.09 21 3.09 29 3.09 5 3.09 13 3.09 25 3.09 57 3.09 16 3.09 27 3.09 15 3.09 11 3.09 28 3.10 10 0.126 0.917 0.750- 84 1.87 80 1.89 74 1.90 68 1.91 19 3.09 14 3.09 6 3.09 22 3.09 30 3.09 26 3.09 58 3.09 15 3.09 4 3.09 16 3.09 20 3.09 3 3.10 11 0.999 0.500 1.000- 114 1.87 78 1.89 75 1.90 66 1.91 50 3.09 55 3.09 63 3.09 15 3.09 7 3.09 59 3.09 27 3.09 14 3.09 57 3.09 5 3.09 9 3.09 2 3.10 12 0.001 0.500 0.500- 73 1.87 69 1.89 76 1.90 121 1.91 9 3.09 8 3.09 16 3.09 56 3.09 64 3.09 28 3.09 60 3.09 5 3.09 2 3.09 14 3.09 50 3.09 57 3.10 13 0.999 0.833 0.250- 127 1.87 67 1.89 77 1.90 79 1.91 64 3.09 57 3.09 61 3.09 9 3.09 49 3.09 1 3.09 29 3.09 4 3.09 15 3.09 3 3.09 63 3.09 16 3.10 14 0.001 0.667 0.750- 80 1.87 76 1.89 78 1.90 128 1.91 15 3.09 10 3.09 2 3.09 30 3.09 50 3.09 58 3.09 62 3.09 11 3.09 64 3.09 12 3.09 16 3.09 63 3.10 15 0.124 0.750 1.000- 78 1.87 74 1.89 79 1.90 94 1.91 14 3.09 19 3.09 27 3.09 11 3.09 3 3.09 31 3.09 63 3.09 10 3.09 13 3.09 9 3.09 29 3.09 30 3.10 16 0.126 0.750 0.500- 93 1.87 73 1.89 80 1.90 77 1.91 29 3.09 12 3.09 28 3.09 4 3.09 20 3.09 32 3.09 64 3.09 9 3.09 30 3.09 10 3.09 14 3.09 13 3.10 17 0.374 0.083 0.250- 83 1.87 87 1.89 81 1.90 99 1.91 20 3.09 21 3.09 37 3.09 33 3.09 1 3.09 29 3.09 45 3.09 24 3.09 35 3.09 23 3.09 19 3.09 36 3.10 18 0.376 0.417 0.750- 108 1.87 88 1.89 82 1.90 92 1.91 43 3.09 30 3.09 38 3.09 22 3.09 46 3.09 34 3.09 2 3.09 23 3.09 28 3.09 24 3.09 44 3.09 27 3.10 19 0.249 0.000 1.000- 74 1.87 86 1.89 83 1.90 90 1.91 10 3.09 7 3.09 15 3.09 23 3.09 31 3.09 35 3.09 3 3.09 22 3.09 1 3.09 29 3.09 17 3.09 26 3.10 20 0.251 0.000 0.500- 81 1.87 93 1.89 84 1.90 65 1.91 17 3.09 8 3.09 24 3.09 16 3.09 32 3.09 4 3.09 36 3.09 29 3.09 26 3.09 22 3.09 10 3.09 1 3.10 21 0.249 0.333 0.250- 71 1.87 91 1.89 85 1.90 87 1.91 8 3.09 1 3.09 17 3.09 9 3.09 25 3.09 37 3.09 5 3.09 28 3.09 23 3.09 27 3.09 7 3.09 24 3.10 22 0.251 0.167 0.750- 88 1.87 84 1.89 86 1.90 72 1.91 23 3.09 10 3.09 18 3.09 2 3.09 26 3.09 6 3.09 38 3.09 19 3.09 8 3.09 20 3.09 24 3.09 7 3.10 23 0.374 0.250 1.000- 86 1.87 82 1.89 87 1.90 102 1.91 22 3.09 19 3.09 27 3.09 35 3.09 43 3.09 39 3.09 7 3.09 18 3.09 21 3.09 17 3.09 37 3.09 38 3.10 24 0.376 0.250 0.500- 101 1.87 81 1.89 88 1.90 85 1.91 37 3.09 36 3.09 20 3.09 28 3.09 44 3.09 40 3.09 8 3.09 17 3.09 38 3.09 18 3.09 22 3.09 21 3.10 25 0.374 0.583 0.250- 91 1.87 95 1.89 89 1.90 107 1.91 28 3.09 21 3.09 29 3.09 37 3.09 45 3.09 41 3.09 9 3.09 32 3.09 43 3.09 31 3.09 27 3.09 44 3.10 26 0.376 0.917 0.750- 100 1.87 96 1.89 90 1.90 84 1.91 35 3.09 30 3.09 22 3.09 38 3.09 46 3.09 42 3.09 10 3.09 31 3.09 20 3.09 32 3.09 36 3.09 19 3.10 27 0.249 0.500 1.000- 66 1.87 94 1.89 91 1.90 82 1.91 2 3.09 7 3.09 15 3.09 23 3.09 31 3.09 43 3.09 11 3.09 30 3.09 9 3.09 21 3.09 25 3.09 18 3.10 28 0.251 0.500 0.500- 89 1.87 85 1.89 92 1.90 73 1.91 25 3.09 16 3.09 24 3.09 8 3.09 32 3.09 12 3.09 44 3.09 21 3.09 18 3.09 30 3.09 2 3.09 9 3.10 29 0.249 0.833 0.250- 79 1.87 83 1.89 93 1.90 95 1.91 16 3.09 9 3.09 25 3.09 45 3.09 1 3.09 17 3.09 13 3.09 20 3.09 31 3.09 19 3.09 15 3.09 32 3.10 30 0.251 0.667 0.750- 96 1.87 92 1.89 94 1.90 80 1.91 31 3.09 10 3.09 18 3.09 26 3.09 2 3.09 14 3.09 46 3.09 27 3.09 16 3.09 28 3.09 32 3.09 15 3.10 31 0.374 0.750 1.000- 94 1.87 90 1.89 95 1.90 110 1.91 30 3.09 27 3.09 19 3.09 35 3.09 43 3.09 15 3.09 47 3.09 26 3.09 29 3.09 25 3.09 45 3.09 46 3.10 32 0.376 0.750 0.500- 109 1.87 89 1.89 96 1.90 93 1.91 45 3.09 44 3.09 28 3.09 20 3.09 36 3.09 16 3.09 48 3.09 25 3.09 46 3.09 26 3.09 30 3.09 29 3.10 33 0.624 0.083 0.250- 99 1.87 103 1.89 97 1.90 115 1.91 36 3.09 37 3.09 53 3.09 49 3.09 17 3.09 45 3.09 61 3.09 40 3.09 51 3.09 39 3.09 35 3.09 52 3.10 34 0.626 0.417 0.750- 124 1.87 104 1.89 98 1.90 108 1.91 59 3.09 46 3.09 54 3.09 38 3.09 62 3.09 50 3.09 18 3.09 39 3.09 44 3.09 40 3.09 60 3.09 43 3.10 35 0.499 0.000 1.000- 90 1.87 102 1.89 99 1.90 106 1.91 26 3.09 23 3.09 31 3.09 39 3.09 47 3.09 19 3.09 51 3.09 38 3.09 17 3.09 45 3.09 33 3.09 42 3.10 36 0.501 0.000 0.500- 97 1.87 109 1.89 100 1.90 81 1.91 33 3.09 24 3.09 40 3.09 32 3.09 48 3.09 20 3.09 52 3.09 45 3.09 42 3.09 38 3.09 26 3.09 17 3.10 37 0.499 0.333 0.250- 87 1.87 107 1.89 101 1.90 103 1.91 24 3.09 17 3.09 33 3.09 25 3.09 41 3.09 21 3.09 53 3.09 44 3.09 39 3.09 43 3.09 23 3.09 40 3.10 38 0.501 0.167 0.750- 104 1.87 100 1.89 102 1.90 88 1.91 39 3.09 26 3.09 34 3.09 18 3.09 42 3.09 22 3.09 54 3.09 35 3.09 24 3.09 36 3.09 40 3.09 23 3.10 39 0.624 0.250 1.000- 102 1.87 98 1.89 103 1.90 118 1.91 38 3.09 35 3.09 43 3.09 51 3.09 59 3.09 55 3.09 23 3.09 34 3.09 37 3.09 33 3.09 53 3.09 54 3.10 40 0.626 0.250 0.500- 117 1.87 97 1.89 104 1.90 101 1.91 53 3.09 52 3.09 36 3.09 44 3.09 60 3.09 56 3.09 24 3.09 33 3.09 54 3.09 34 3.09 38 3.09 37 3.10 41 0.624 0.583 0.250- 107 1.87 111 1.89 105 1.90 123 1.91 44 3.09 37 3.09 45 3.09 53 3.09 61 3.09 57 3.09 25 3.09 48 3.09 59 3.09 47 3.09 43 3.09 60 3.10 42 0.626 0.917 0.750- 116 1.87 112 1.89 106 1.90 100 1.91 51 3.09 46 3.09 38 3.09 54 3.09 62 3.09 58 3.09 26 3.09 47 3.09 36 3.09 48 3.09 52 3.09 35 3.10 43 0.499 0.500 1.000- 82 1.87 110 1.89 107 1.90 98 1.91 18 3.09 23 3.09 31 3.09 39 3.09 47 3.09 27 3.09 59 3.09 46 3.09 25 3.09 37 3.09 41 3.09 34 3.10 44 0.501 0.500 0.500- 105 1.87 101 1.89 108 1.90 89 1.91 41 3.09 32 3.09 40 3.09 24 3.09 48 3.09 28 3.09 60 3.09 37 3.09 34 3.09 46 3.09 18 3.09 25 3.10 45 0.499 0.833 0.250- 95 1.87 99 1.89 109 1.90 111 1.91 32 3.09 25 3.09 41 3.09 29 3.09 61 3.09 17 3.09 33 3.09 36 3.09 47 3.09 35 3.09 31 3.09 48 3.10 46 0.501 0.667 0.750- 112 1.87 108 1.89 110 1.90 96 1.91 47 3.09 26 3.09 34 3.09 42 3.09 18 3.09 30 3.09 62 3.09 43 3.09 32 3.09 44 3.09 48 3.09 31 3.10 47 0.624 0.750 1.000- 110 1.87 106 1.89 111 1.90 126 1.91 46 3.09 43 3.09 35 3.09 51 3.09 59 3.09 31 3.09 63 3.09 42 3.09 45 3.09 41 3.09 61 3.09 62 3.10 48 0.626 0.750 0.500- 125 1.87 105 1.89 112 1.90 109 1.91 61 3.09 60 3.09 44 3.09 36 3.09 52 3.09 32 3.09 64 3.09 41 3.09 62 3.09 42 3.09 46 3.09 45 3.10 49 0.874 0.083 0.250- 115 1.87 119 1.89 113 1.90 67 1.91 52 3.09 5 3.09 53 3.09 13 3.09 1 3.09 33 3.09 61 3.09 56 3.09 3 3.09 55 3.09 51 3.09 4 3.10 50 0.876 0.417 0.750- 76 1.87 120 1.89 114 1.90 124 1.91 11 3.09 54 3.09 62 3.09 6 3.09 14 3.09 2 3.09 34 3.09 55 3.09 60 3.09 56 3.09 12 3.09 59 3.10 51 0.749 0.000 1.000- 106 1.87 118 1.89 115 1.90 122 1.91 42 3.09 39 3.09 47 3.09 55 3.09 63 3.09 3 3.09 35 3.09 54 3.09 33 3.09 61 3.09 49 3.09 58 3.10 52 0.751 0.000 0.500- 113 1.87 125 1.89 116 1.90 97 1.91 49 3.09 40 3.09 56 3.09 48 3.09 64 3.09 36 3.09 4 3.09 61 3.09 58 3.09 54 3.09 42 3.09 33 3.10 53 0.749 0.333 0.250- 103 1.87 123 1.89 117 1.90 119 1.91 40 3.09 33 3.09 49 3.09 41 3.09 57 3.09 5 3.09 37 3.09 60 3.09 55 3.09 59 3.09 39 3.09 56 3.10 54 0.751 0.167 0.750- 120 1.87 116 1.89 118 1.90 104 1.91 55 3.09 42 3.09 50 3.09 34 3.09 58 3.09 38 3.09 6 3.09 51 3.09 40 3.09 52 3.09 56 3.09 39 3.10 55 0.874 0.250 1.000- 118 1.87 114 1.89 119 1.90 70 1.91 54 3.09 11 3.09 3 3.09 51 3.09 59 3.09 39 3.09 7 3.09 50 3.09 53 3.09 49 3.09 5 3.09 6 3.10 56 0.876 0.250 0.500- 69 1.87 113 1.89 120 1.90 117 1.91 5 3.09 52 3.09 4 3.09 60 3.09 12 3.09 8 3.09 40 3.09 49 3.09 6 3.09 50 3.09 54 3.09 53 3.10 57 0.874 0.583 0.250- 123 1.87 127 1.89 121 1.90 75 1.91 60 3.09 13 3.09 5 3.09 53 3.09 61 3.09 41 3.09 9 3.09 64 3.09 11 3.09 63 3.09 59 3.09 12 3.10 58 0.876 0.917 0.750- 68 1.87 128 1.89 122 1.90 116 1.91 3 3.09 54 3.09 62 3.09 6 3.09 14 3.09 10 3.09 42 3.09 63 3.09 52 3.09 64 3.09 4 3.09 51 3.10 59 0.749 0.500 1.000- 98 1.87 126 1.89 123 1.90 114 1.91 34 3.09 39 3.09 47 3.09 55 3.09 63 3.09 11 3.09 43 3.09 62 3.09 41 3.09 53 3.09 57 3.09 50 3.10 60 0.751 0.500 0.500- 121 1.87 117 1.89 124 1.90 105 1.91 57 3.09 48 3.09 56 3.09 40 3.09 64 3.09 44 3.09 12 3.09 53 3.09 50 3.09 62 3.09 34 3.09 41 3.10 61 0.749 0.833 0.250- 111 1.87 115 1.89 125 1.90 127 1.91 48 3.09 41 3.09 57 3.09 13 3.09 45 3.09 49 3.09 33 3.09 52 3.09 63 3.09 51 3.09 47 3.09 64 3.10 62 0.751 0.667 0.750- 128 1.87 124 1.89 126 1.90 112 1.91 63 3.09 42 3.09 50 3.09 58 3.09 34 3.09 46 3.09 14 3.09 59 3.09 48 3.09 60 3.09 64 3.09 47 3.10 63 0.874 0.750 1.000- 126 1.87 122 1.89 127 1.90 78 1.91 62 3.09 11 3.09 3 3.09 59 3.09 51 3.09 47 3.09 15 3.09 58 3.09 61 3.09 57 3.09 13 3.09 14 3.10 64 0.876 0.750 0.500- 77 1.87 121 1.89 128 1.90 125 1.91 13 3.09 60 3.09 12 3.09 52 3.09 4 3.09 16 3.09 48 3.09 57 3.09 14 3.09 58 3.09 62 3.09 61 3.10 65 0.124 0.083 0.438- 4 1.87 8 1.89 1 1.90 20 1.91 66 0.126 0.417 0.938- 27 1.87 7 1.89 2 1.90 11 1.91 67 0.002 0.000 0.187- 1 1.87 13 1.89 3 1.90 49 1.91 68 0.998 0.000 0.687- 58 1.87 6 1.89 4 1.90 10 1.91 69 0.999 0.333 0.438- 56 1.87 12 1.89 5 1.90 8 1.91 70 0.001 0.167 0.938- 7 1.87 3 1.89 6 1.90 55 1.91 71 0.127 0.250 0.187- 21 1.87 1 1.89 7 1.90 5 1.91 72 0.123 0.250 0.687- 6 1.87 2 1.89 8 1.90 22 1.91 73 0.124 0.583 0.438- 12 1.87 16 1.89 9 1.90 28 1.91 74 0.126 0.917 0.938- 19 1.87 15 1.89 10 1.90 3 1.91 75 0.002 0.500 0.187- 9 1.87 5 1.89 11 1.90 57 1.91 76 0.998 0.500 0.687- 50 1.87 14 1.89 12 1.90 2 1.91 77 0.999 0.833 0.438- 64 1.87 4 1.89 13 1.90 16 1.91 78 0.001 0.667 0.938- 15 1.87 11 1.89 14 1.90 63 1.91 79 0.127 0.750 0.187- 29 1.87 9 1.89 15 1.90 13 1.91 80 0.123 0.750 0.687- 14 1.87 10 1.89 16 1.90 30 1.91 81 0.374 0.083 0.438- 20 1.87 24 1.89 17 1.90 36 1.91 82 0.376 0.417 0.938- 43 1.87 23 1.89 18 1.90 27 1.91 83 0.252 0.000 0.187- 17 1.87 29 1.89 19 1.90 1 1.91 84 0.248 0.000 0.687- 10 1.87 22 1.89 20 1.90 26 1.91 85 0.249 0.333 0.438- 8 1.87 28 1.89 21 1.90 24 1.91 86 0.251 0.167 0.938- 23 1.87 19 1.89 22 1.90 7 1.91 87 0.377 0.250 0.187- 37 1.87 17 1.89 23 1.90 21 1.91 88 0.373 0.250 0.687- 22 1.87 18 1.89 24 1.90 38 1.91 89 0.374 0.583 0.438- 28 1.87 32 1.89 25 1.90 44 1.91 90 0.376 0.917 0.938- 35 1.87 31 1.89 26 1.90 19 1.91 91 0.252 0.500 0.187- 25 1.87 21 1.89 27 1.90 9 1.91 92 0.248 0.500 0.687- 2 1.87 30 1.89 28 1.90 18 1.91 93 0.249 0.833 0.438- 16 1.87 20 1.89 29 1.90 32 1.91 94 0.251 0.667 0.938- 31 1.87 27 1.89 30 1.90 15 1.91 95 0.377 0.750 0.187- 45 1.87 25 1.89 31 1.90 29 1.91 96 0.373 0.750 0.687- 30 1.87 26 1.89 32 1.90 46 1.91 97 0.624 0.083 0.438- 36 1.87 40 1.89 33 1.90 52 1.91 98 0.626 0.417 0.938- 59 1.87 39 1.89 34 1.90 43 1.91 99 0.502 0.000 0.187- 33 1.87 45 1.89 35 1.90 17 1.91 100 0.498 0.000 0.687- 26 1.87 38 1.89 36 1.90 42 1.91 101 0.499 0.333 0.438- 24 1.87 44 1.89 37 1.90 40 1.91 102 0.501 0.167 0.938- 39 1.87 35 1.89 38 1.90 23 1.91 103 0.627 0.250 0.187- 53 1.87 33 1.89 39 1.90 37 1.91 104 0.623 0.250 0.687- 38 1.87 34 1.89 40 1.90 54 1.91 105 0.624 0.583 0.438- 44 1.87 48 1.89 41 1.90 60 1.91 106 0.626 0.917 0.938- 51 1.87 47 1.89 42 1.90 35 1.91 107 0.502 0.500 0.187- 41 1.87 37 1.89 43 1.90 25 1.91 108 0.498 0.500 0.687- 18 1.87 46 1.89 44 1.90 34 1.91 109 0.499 0.833 0.438- 32 1.87 36 1.89 45 1.90 48 1.91 110 0.501 0.667 0.938- 47 1.87 43 1.89 46 1.90 31 1.91 111 0.627 0.750 0.187- 61 1.87 41 1.89 47 1.90 45 1.91 112 0.623 0.750 0.687- 46 1.87 42 1.89 48 1.90 62 1.91 113 0.874 0.083 0.438- 52 1.87 56 1.89 49 1.90 4 1.91 114 0.876 0.417 0.938- 11 1.87 55 1.89 50 1.90 59 1.91 115 0.752 0.000 0.187- 49 1.87 61 1.89 51 1.90 33 1.91 116 0.748 0.000 0.687- 42 1.87 54 1.89 52 1.90 58 1.91 117 0.749 0.333 0.438- 40 1.87 60 1.89 53 1.90 56 1.91 118 0.751 0.167 0.938- 55 1.87 51 1.89 54 1.90 39 1.91 119 0.877 0.250 0.187- 5 1.87 49 1.89 55 1.90 53 1.91 120 0.873 0.250 0.687- 54 1.87 50 1.89 56 1.90 6 1.91 121 0.874 0.583 0.438- 60 1.87 64 1.89 57 1.90 12 1.91 122 0.876 0.917 0.938- 3 1.87 63 1.89 58 1.90 51 1.91 123 0.752 0.500 0.187- 57 1.87 53 1.89 59 1.90 41 1.91 124 0.748 0.500 0.687- 34 1.87 62 1.89 60 1.90 50 1.91 125 0.749 0.833 0.438- 48 1.87 52 1.89 61 1.90 64 1.91 126 0.751 0.667 0.938- 63 1.87 59 1.89 62 1.90 47 1.91 127 0.877 0.750 0.187- 13 1.87 57 1.89 63 1.90 61 1.91 128 0.873 0.750 0.687- 62 1.87 58 1.89 64 1.90 14 1.91 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1335.8603 direct lattice vectors reciprocal lattice vectors 12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000 0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000 0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925 length of vectors 12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925 position of ions in fractional coordinates (direct lattice) 0.124418000 0.083333500 0.249905000 0.125582000 0.416667000 0.749905000 0.999386986 0.000000000 0.999848000 0.000613014 0.000000130 0.499848000 0.999417680 0.333333000 0.249905000 0.000582320 0.166667000 0.749905000 0.124387000 0.250000000 0.999848000 0.125613000 0.250000000 0.499848000 0.124418000 0.583333000 0.249905000 0.125582000 0.916667000 0.749905000 0.999386986 0.500000000 0.999848000 0.000613014 0.500000000 0.499848000 0.999417680 0.833333000 0.249905000 0.000582320 0.666667000 0.749905000 0.124387000 0.750000000 0.999848000 0.125613000 0.750000000 0.499848000 0.374418000 0.083333500 0.249905000 0.375582000 0.416667000 0.749905000 0.249387000 0.000000000 0.999848000 0.250613000 0.000000130 0.499848000 0.249418000 0.333333000 0.249905000 0.250582000 0.166667000 0.749905000 0.374387000 0.250000000 0.999848000 0.375613000 0.250000000 0.499848000 0.374418000 0.583333000 0.249905000 0.375582000 0.916667000 0.749905000 0.249387000 0.500000000 0.999848000 0.250613000 0.500000000 0.499848000 0.249418000 0.833333000 0.249905000 0.250582000 0.666667000 0.749905000 0.374387000 0.750000000 0.999848000 0.375613000 0.750000000 0.499848000 0.624418000 0.083333500 0.249905000 0.625582000 0.416667000 0.749905000 0.499387000 0.000000000 0.999848000 0.500613000 0.000000130 0.499848000 0.499418000 0.333333000 0.249905000 0.500582000 0.166667000 0.749905000 0.624387000 0.250000000 0.999848000 0.625613000 0.250000000 0.499848000 0.624418000 0.583333000 0.249905000 0.625582000 0.916667000 0.749905000 0.499387000 0.500000000 0.999848000 0.500613000 0.500000000 0.499848000 0.499418000 0.833333000 0.249905000 0.500582000 0.666667000 0.749905000 0.624387000 0.750000000 0.999848000 0.625613000 0.750000000 0.499848000 0.874418000 0.083333500 0.249905000 0.875582000 0.416667000 0.749905000 0.749387000 0.000000000 0.999848000 0.750613000 0.000000130 0.499848000 0.749418000 0.333333000 0.249905000 0.750582000 0.166667000 0.749905000 0.874387000 0.250000000 0.999848000 0.875613000 0.250000000 0.499848000 0.874418000 0.583333000 0.249905000 0.875582000 0.916667000 0.749905000 0.749387000 0.500000000 0.999848000 0.750613000 0.500000000 0.499848000 0.749418000 0.833333000 0.249905000 0.750582000 0.666667000 0.749905000 0.874387000 0.750000000 0.999848000 0.875613000 0.750000000 0.499848000 0.123703000 0.083333500 0.437941000 0.126297000 0.416667000 0.937941000 0.001619150 0.000000000 0.187296000 0.998380850 0.000000006 0.687296000 0.998702960 0.333333000 0.437941000 0.001297040 0.166667000 0.937941000 0.126619000 0.250000000 0.187296000 0.123381000 0.250000000 0.687296000 0.123703000 0.583333000 0.437941000 0.126297000 0.916667000 0.937941000 0.001619150 0.500000000 0.187296000 0.998380850 0.500000000 0.687296000 0.998702960 0.833333000 0.437941000 0.001297040 0.666667000 0.937941000 0.126619000 0.750000000 0.187296000 0.123381000 0.750000000 0.687296000 0.373703000 0.083333500 0.437941000 0.376297000 0.416667000 0.937941000 0.251619000 0.000000000 0.187296000 0.248381000 0.000000006 0.687296000 0.248703000 0.333333000 0.437941000 0.251297000 0.166667000 0.937941000 0.376619000 0.250000000 0.187296000 0.373381000 0.250000000 0.687296000 0.373703000 0.583333000 0.437941000 0.376297000 0.916667000 0.937941000 0.251619000 0.500000000 0.187296000 0.248381000 0.500000000 0.687296000 0.248703000 0.833333000 0.437941000 0.251297000 0.666667000 0.937941000 0.376619000 0.750000000 0.187296000 0.373381000 0.750000000 0.687296000 0.623703000 0.083333500 0.437941000 0.626297000 0.416667000 0.937941000 0.501619000 0.000000000 0.187296000 0.498381000 0.000000006 0.687296000 0.498703000 0.333333000 0.437941000 0.501297000 0.166667000 0.937941000 0.626619000 0.250000000 0.187296000 0.623381000 0.250000000 0.687296000 0.623703000 0.583333000 0.437941000 0.626297000 0.916667000 0.937941000 0.501619000 0.500000000 0.187296000 0.498381000 0.500000000 0.687296000 0.498703000 0.833333000 0.437941000 0.501297000 0.666667000 0.937941000 0.626619000 0.750000000 0.187296000 0.623381000 0.750000000 0.687296000 0.873703000 0.083333500 0.437941000 0.876297000 0.416667000 0.937941000 0.751619000 0.000000000 0.187296000 0.748381000 0.000000006 0.687296000 0.748703000 0.333333000 0.437941000 0.751297000 0.166667000 0.937941000 0.876619000 0.250000000 0.187296000 0.873381000 0.250000000 0.687296000 0.873703000 0.583333000 0.437941000 0.876297000 0.916667000 0.937941000 0.751619000 0.500000000 0.187296000 0.748381000 0.500000000 0.687296000 0.748703000 0.833333000 0.437941000 0.751297000 0.666667000 0.937941000 0.876619000 0.750000000 0.187296000 0.873381000 0.750000000 0.687296000 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 ---------------------------------------------------------------------------------------- KPOINTS: some comment make VASP happy Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 3 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.026985746 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.031160511 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.032971308 0.000000000 0.000000000 0.333333333 Length of vectors 0.026985746 0.031160511 0.032971308 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 14 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 0.000000 0.000000 0.333333 2.000000 0.333333 0.000000 0.333333 2.000000 -0.333333 0.000000 0.333333 2.000000 0.000000 0.333333 0.333333 2.000000 0.000000 -0.333333 0.333333 2.000000 0.333333 0.333333 0.333333 2.000000 -0.333333 -0.333333 0.333333 2.000000 -0.333333 0.333333 -0.333333 2.000000 0.333333 -0.333333 -0.333333 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.026986 0.000000 0.000000 2.000000 0.000000 0.031161 0.000000 2.000000 0.026986 0.031161 0.000000 2.000000 -0.026986 0.031161 0.000000 2.000000 0.000000 0.000000 0.032971 2.000000 0.026986 0.000000 0.032971 2.000000 -0.026986 0.000000 0.032971 2.000000 0.000000 0.031161 0.032971 2.000000 0.000000 -0.031161 0.032971 2.000000 0.026986 0.031161 0.032971 2.000000 -0.026986 -0.031161 0.032971 2.000000 -0.026986 0.031161 -0.032971 2.000000 0.026986 -0.031161 -0.032971 2.000000 Subroutine IBZKPT_HF returns following result: ============================================== Found 27 k-points in 1st BZ the following 27 k-points will be used (e.g. in the exchange kernel) Following reciprocal coordinates: # in IRBZ 0.000000 0.000000 0.000000 0.03703704 1 t-inv F 0.333333 0.000000 0.000000 0.03703704 2 t-inv F 0.000000 0.333333 0.000000 0.03703704 3 t-inv F 0.333333 0.333333 0.000000 0.03703704 4 t-inv F -0.333333 0.333333 0.000000 0.03703704 5 t-inv F 0.000000 0.000000 0.333333 0.03703704 6 t-inv F 0.333333 0.000000 0.333333 0.03703704 7 t-inv F -0.333333 0.000000 0.333333 0.03703704 8 t-inv F 0.000000 0.333333 0.333333 0.03703704 9 t-inv F 0.000000 -0.333333 0.333333 0.03703704 10 t-inv F 0.333333 0.333333 0.333333 0.03703704 11 t-inv F -0.333333 -0.333333 0.333333 0.03703704 12 t-inv F -0.333333 0.333333 -0.333333 0.03703704 13 t-inv F 0.333333 -0.333333 -0.333333 0.03703704 14 t-inv F -0.333333 -0.000000 -0.000000 0.03703704 2 t-inv T -0.000000 -0.333333 -0.000000 0.03703704 3 t-inv T -0.333333 -0.333333 -0.000000 0.03703704 4 t-inv T 0.333333 -0.333333 -0.000000 0.03703704 5 t-inv T -0.000000 -0.000000 -0.333333 0.03703704 6 t-inv T -0.333333 -0.000000 -0.333333 0.03703704 7 t-inv T 0.333333 -0.000000 -0.333333 0.03703704 8 t-inv T -0.000000 -0.333333 -0.333333 0.03703704 9 t-inv T -0.000000 0.333333 -0.333333 0.03703704 10 t-inv T -0.333333 -0.333333 -0.333333 0.03703704 11 t-inv T 0.333333 0.333333 -0.333333 0.03703704 12 t-inv T 0.333333 -0.333333 0.333333 0.03703704 13 t-inv T -0.333333 0.333333 0.333333 0.03703704 14 t-inv T -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 14 k-points in BZ NKDIM = 14 number of bands NBANDS= 321 number of dos NEDOS = 301 number of ions NIONS = 128 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 411600 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 10500 dimension x,y,z NGX = 84 NGY = 70 NGZ = 70 dimension x,y,z NGXF= 168 NGYF= 140 NGZF= 140 support grid NGXF= 168 NGYF= 140 NGZF= 140 ions per type = 64 64 NGX,Y,Z is equivalent to a cutoff of 11.31, 10.88, 11.51 a.u. NGXF,Y,Z is equivalent to a cutoff of 22.61, 21.76, 23.02 a.u. SYSTEM = unknown system POSCAR = some random comment to make VASP happy Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 1 job : 0-new 1-cont 2-samecut ICHARG = 0 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 20.14 17.44 16.49*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps EDIFF = 0.1E-08 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 Ionic relaxation EDIFFG = 0.1E-07 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 3 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.349E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 28.09 12.01 Ionic Valenz ZVAL = 4.00 4.00 Atomic Wigner-Seitz radii RWIGS = -1.00 -1.00 virtual crystal weights VCA = 1.00 1.00 NELECT = 512.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 0; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.78E-12 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 10.44 70.43 Fermi-wavevector in a.u.,A,eV,Ry = 1.189171 2.247208 19.240389 1.414129 Thomas-Fermi vector in A = 2.325285 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= T determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 65 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1335.86 direct lattice vectors reciprocal lattice vectors 12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000 0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000 0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925 length of vectors 12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925 old parameters found on file WAVECAR: energy-cutoff : 400.00 volume of cell : 1325.19 direct lattice vectors reciprocal lattice vectors 12.319600105 0.000000000 0.000000000 0.081171466 0.000000000 0.000000000 0.000000000 10.669086456 0.000000000 0.000000000 0.093728737 0.000000000 0.000000000 0.000000000 10.082200050 0.000000000 0.000000000 0.099184701 length of vectors k-points in units of 2pi/SCALE and weight: some comment make VASP happy 0.00000000 0.00000000 0.00000000 0.037 0.02698575 0.00000000 0.00000000 0.074 0.00000000 0.03116051 0.00000000 0.074 0.02698575 0.03116051 0.00000000 0.074 -0.02698575 0.03116051 0.00000000 0.074 0.00000000 0.00000000 0.03297131 0.074 0.02698575 0.00000000 0.03297131 0.074 -0.02698575 0.00000000 0.03297131 0.074 0.00000000 0.03116051 0.03297131 0.074 0.00000000 -0.03116051 0.03297131 0.074 0.02698575 0.03116051 0.03297131 0.074 -0.02698575 -0.03116051 0.03297131 0.074 -0.02698575 0.03116051 -0.03297131 0.074 0.02698575 -0.03116051 -0.03297131 0.074 k-points in reciprocal lattice and weights: some comment make VASP happy 0.00000000 0.00000000 0.00000000 0.037 0.33333333 0.00000000 0.00000000 0.074 0.00000000 0.33333333 0.00000000 0.074 0.33333333 0.33333333 0.00000000 0.074 -0.33333333 0.33333333 0.00000000 0.074 0.00000000 0.00000000 0.33333333 0.074 0.33333333 0.00000000 0.33333333 0.074 -0.33333333 0.00000000 0.33333333 0.074 0.00000000 0.33333333 0.33333333 0.074 0.00000000 -0.33333333 0.33333333 0.074 0.33333333 0.33333333 0.33333333 0.074 -0.33333333 -0.33333333 0.33333333 0.074 -0.33333333 0.33333333 -0.33333333 0.074 0.33333333 -0.33333333 -0.33333333 0.074 position of ions in fractional coordinates (direct lattice) 0.12441800 0.08333350 0.24990500 0.12558200 0.41666700 0.74990500 0.99938699 0.00000000 0.99984800 0.00061301 0.00000013 0.49984800 0.99941768 0.33333300 0.24990500 0.00058232 0.16666700 0.74990500 0.12438700 0.25000000 0.99984800 0.12561300 0.25000000 0.49984800 0.12441800 0.58333300 0.24990500 0.12558200 0.91666700 0.74990500 0.99938699 0.50000000 0.99984800 0.00061301 0.50000000 0.49984800 0.99941768 0.83333300 0.24990500 0.00058232 0.66666700 0.74990500 0.12438700 0.75000000 0.99984800 0.12561300 0.75000000 0.49984800 0.37441800 0.08333350 0.24990500 0.37558200 0.41666700 0.74990500 0.24938700 0.00000000 0.99984800 0.25061300 0.00000013 0.49984800 0.24941800 0.33333300 0.24990500 0.25058200 0.16666700 0.74990500 0.37438700 0.25000000 0.99984800 0.37561300 0.25000000 0.49984800 0.37441800 0.58333300 0.24990500 0.37558200 0.91666700 0.74990500 0.24938700 0.50000000 0.99984800 0.25061300 0.50000000 0.49984800 0.24941800 0.83333300 0.24990500 0.25058200 0.66666700 0.74990500 0.37438700 0.75000000 0.99984800 0.37561300 0.75000000 0.49984800 0.62441800 0.08333350 0.24990500 0.62558200 0.41666700 0.74990500 0.49938700 0.00000000 0.99984800 0.50061300 0.00000013 0.49984800 0.49941800 0.33333300 0.24990500 0.50058200 0.16666700 0.74990500 0.62438700 0.25000000 0.99984800 0.62561300 0.25000000 0.49984800 0.62441800 0.58333300 0.24990500 0.62558200 0.91666700 0.74990500 0.49938700 0.50000000 0.99984800 0.50061300 0.50000000 0.49984800 0.49941800 0.83333300 0.24990500 0.50058200 0.66666700 0.74990500 0.62438700 0.75000000 0.99984800 0.62561300 0.75000000 0.49984800 0.87441800 0.08333350 0.24990500 0.87558200 0.41666700 0.74990500 0.74938700 0.00000000 0.99984800 0.75061300 0.00000013 0.49984800 0.74941800 0.33333300 0.24990500 0.75058200 0.16666700 0.74990500 0.87438700 0.25000000 0.99984800 0.87561300 0.25000000 0.49984800 0.87441800 0.58333300 0.24990500 0.87558200 0.91666700 0.74990500 0.74938700 0.50000000 0.99984800 0.75061300 0.50000000 0.49984800 0.74941800 0.83333300 0.24990500 0.75058200 0.66666700 0.74990500 0.87438700 0.75000000 0.99984800 0.87561300 0.75000000 0.49984800 0.12370300 0.08333350 0.43794100 0.12629700 0.41666700 0.93794100 0.00161915 0.00000000 0.18729600 0.99838085 0.00000001 0.68729600 0.99870296 0.33333300 0.43794100 0.00129704 0.16666700 0.93794100 0.12661900 0.25000000 0.18729600 0.12338100 0.25000000 0.68729600 0.12370300 0.58333300 0.43794100 0.12629700 0.91666700 0.93794100 0.00161915 0.50000000 0.18729600 0.99838085 0.50000000 0.68729600 0.99870296 0.83333300 0.43794100 0.00129704 0.66666700 0.93794100 0.12661900 0.75000000 0.18729600 0.12338100 0.75000000 0.68729600 0.37370300 0.08333350 0.43794100 0.37629700 0.41666700 0.93794100 0.25161900 0.00000000 0.18729600 0.24838100 0.00000001 0.68729600 0.24870300 0.33333300 0.43794100 0.25129700 0.16666700 0.93794100 0.37661900 0.25000000 0.18729600 0.37338100 0.25000000 0.68729600 0.37370300 0.58333300 0.43794100 0.37629700 0.91666700 0.93794100 0.25161900 0.50000000 0.18729600 0.24838100 0.50000000 0.68729600 0.24870300 0.83333300 0.43794100 0.25129700 0.66666700 0.93794100 0.37661900 0.75000000 0.18729600 0.37338100 0.75000000 0.68729600 0.62370300 0.08333350 0.43794100 0.62629700 0.41666700 0.93794100 0.50161900 0.00000000 0.18729600 0.49838100 0.00000001 0.68729600 0.49870300 0.33333300 0.43794100 0.50129700 0.16666700 0.93794100 0.62661900 0.25000000 0.18729600 0.62338100 0.25000000 0.68729600 0.62370300 0.58333300 0.43794100 0.62629700 0.91666700 0.93794100 0.50161900 0.50000000 0.18729600 0.49838100 0.50000000 0.68729600 0.49870300 0.83333300 0.43794100 0.50129700 0.66666700 0.93794100 0.62661900 0.75000000 0.18729600 0.62338100 0.75000000 0.68729600 0.87370300 0.08333350 0.43794100 0.87629700 0.41666700 0.93794100 0.75161900 0.00000000 0.18729600 0.74838100 0.00000001 0.68729600 0.74870300 0.33333300 0.43794100 0.75129700 0.16666700 0.93794100 0.87661900 0.25000000 0.18729600 0.87338100 0.25000000 0.68729600 0.87370300 0.58333300 0.43794100 0.87629700 0.91666700 0.93794100 0.75161900 0.50000000 0.18729600 0.74838100 0.50000000 0.68729600 0.74870300 0.83333300 0.43794100 0.75129700 0.66666700 0.93794100 0.87661900 0.75000000 0.18729600 0.87338100 0.75000000 0.68729600 position of ions in cartesian coordinates (Angst): 1.53683602 0.89144345 2.52648957 1.55121398 4.45721190 7.58138957 12.34462793 0.00000000 10.10826331 0.00757207 0.00000139 5.05336331 12.34500707 3.56576310 2.52648957 0.00719293 1.78288690 7.58138957 1.53645310 2.67432500 10.10826331 1.55159690 2.67432500 5.05336331 1.53683602 6.24008810 2.52648957 1.55121398 9.80586190 7.58138957 12.34462793 5.34865000 10.10826331 0.00757207 5.34865000 5.05336331 12.34500707 8.91441310 2.52648957 0.00719293 7.13153690 7.58138957 1.53645310 8.02297500 10.10826331 1.55159690 8.02297500 5.05336331 4.62488602 0.89144345 2.52648957 4.63926398 4.45721190 7.58138957 3.08047810 0.00000000 10.10826331 3.09562190 0.00000139 5.05336331 3.08086102 3.56576310 2.52648957 3.09523898 1.78288690 7.58138957 4.62450310 2.67432500 10.10826331 4.63964690 2.67432500 5.05336331 4.62488602 6.24008810 2.52648957 4.63926398 9.80586190 7.58138957 3.08047810 5.34865000 10.10826331 3.09562190 5.34865000 5.05336331 3.08086102 8.91441310 2.52648957 3.09523898 7.13153690 7.58138957 4.62450310 8.02297500 10.10826331 4.63964690 8.02297500 5.05336331 7.71293602 0.89144345 2.52648957 7.72731398 4.45721190 7.58138957 6.16852810 0.00000000 10.10826331 6.18367190 0.00000139 5.05336331 6.16891102 3.56576310 2.52648957 6.18328898 1.78288690 7.58138957 7.71255310 2.67432500 10.10826331 7.72769690 2.67432500 5.05336331 7.71293602 6.24008810 2.52648957 7.72731398 9.80586190 7.58138957 6.16852810 5.34865000 10.10826331 6.18367190 5.34865000 5.05336331 6.16891102 8.91441310 2.52648957 6.18328898 7.13153690 7.58138957 7.71255310 8.02297500 10.10826331 7.72769690 8.02297500 5.05336331 10.80098602 0.89144345 2.52648957 10.81536398 4.45721190 7.58138957 9.25657810 0.00000000 10.10826331 9.27172190 0.00000139 5.05336331 9.25696102 3.56576310 2.52648957 9.27133898 1.78288690 7.58138957 10.80060310 2.67432500 10.10826331 10.81574690 2.67432500 5.05336331 10.80098602 6.24008810 2.52648957 10.81536398 9.80586190 7.58138957 9.25657810 5.34865000 10.10826331 9.27172190 5.34865000 5.05336331 9.25696102 8.91441310 2.52648957 9.27133898 7.13153690 7.58138957 10.80060310 8.02297500 10.10826331 10.81574690 8.02297500 5.05336331 1.52800420 0.89144345 4.42749592 1.56004580 4.45721190 9.48239592 0.02000006 0.00000000 1.89352510 12.33219994 0.00000007 6.94842510 12.33617870 3.56576310 4.42749592 0.01602130 1.78288690 9.48239592 1.56402321 2.67432500 1.89352510 1.52402679 2.67432500 6.94842510 1.52800420 6.24008810 4.42749592 1.56004580 9.80586190 9.48239592 0.02000006 5.34865000 1.89352510 12.33219994 5.34865000 6.94842510 12.33617870 8.91441310 4.42749592 0.01602130 7.13153690 9.48239592 1.56402321 8.02297500 1.89352510 1.52402679 8.02297500 6.94842510 4.61605420 0.89144345 4.42749592 4.64809580 4.45721190 9.48239592 3.10804821 0.00000000 1.89352510 3.06805179 0.00000007 6.94842510 3.07202920 3.56576310 4.42749592 3.10407080 1.78288690 9.48239592 4.65207321 2.67432500 1.89352510 4.61207679 2.67432500 6.94842510 4.61605420 6.24008810 4.42749592 4.64809580 9.80586190 9.48239592 3.10804821 5.34865000 1.89352510 3.06805179 5.34865000 6.94842510 3.07202920 8.91441310 4.42749592 3.10407080 7.13153690 9.48239592 4.65207321 8.02297500 1.89352510 4.61207679 8.02297500 6.94842510 7.70410420 0.89144345 4.42749592 7.73614580 4.45721190 9.48239592 6.19609821 0.00000000 1.89352510 6.15610179 0.00000007 6.94842510 6.16007920 3.56576310 4.42749592 6.19212080 1.78288690 9.48239592 7.74012321 2.67432500 1.89352510 7.70012679 2.67432500 6.94842510 7.70410420 6.24008810 4.42749592 7.73614580 9.80586190 9.48239592 6.19609821 5.34865000 1.89352510 6.15610179 5.34865000 6.94842510 6.16007920 8.91441310 4.42749592 6.19212080 7.13153690 9.48239592 7.74012321 8.02297500 1.89352510 7.70012679 8.02297500 6.94842510 10.79215420 0.89144345 4.42749592 10.82419580 4.45721190 9.48239592 9.28414821 0.00000000 1.89352510 9.24415179 0.00000007 6.94842510 9.24812920 3.56576310 4.42749592 9.28017080 1.78288690 9.48239592 10.82817321 2.67432500 1.89352510 10.78817679 2.67432500 6.94842510 10.79215420 6.24008810 4.42749592 10.82419580 9.80586190 9.48239592 9.28414821 5.34865000 1.89352510 9.24415179 5.34865000 6.94842510 9.24812920 8.91441310 4.42749592 9.28017080 7.13153690 9.48239592 10.82817321 8.02297500 1.89352510 10.78817679 8.02297500 6.94842510 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 24247 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 24248 k-point 3 : 0.0000 0.3333 0.0000 plane waves: 24261 k-point 4 : 0.3333 0.3333 0.0000 plane waves: 24297 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 24297 k-point 6 : 0.0000 0.0000 0.3333 plane waves: 24299 k-point 7 : 0.3333 0.0000 0.3333 plane waves: 24272 k-point 8 : -0.3333 0.0000 0.3333 plane waves: 24272 k-point 9 : 0.0000 0.3333 0.3333 plane waves: 24251 k-point 10 : 0.0000-0.3333 0.3333 plane waves: 24251 k-point 11 : 0.3333 0.3333 0.3333 plane waves: 24258 k-point 12 : -0.3333-0.3333 0.3333 plane waves: 24258 k-point 13 : -0.3333 0.3333-0.3333 plane waves: 24258 k-point 14 : 0.3333-0.3333-0.3333 plane waves: 24258 maximum and minimum number of plane-waves per node : 24299 24247 maximum number of plane-waves: 24299 maximum index in each direction: IXMAX= 20 IYMAX= 17 IZMAX= 16 IXMIN= -20 IYMIN= -17 IZMIN= -16 serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 2261005. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 93308. kBytes fftplans : 113644. kBytes grid : 202836. kBytes one-center: 393. kBytes wavefun : 1820824. kBytes INWAV: cpu time 0.7774: real time 1.0086 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 10011 (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 0.0735: real time 0.0738 SETDIJ: cpu time 0.0820: real time 0.0821 EDDAV: cpu time 17.9678: real time 18.0049 DOS: cpu time 0.0052: real time 0.0052 CHARGE: cpu time 0.7923: real time 0.7930 MIXING: cpu time 0.0480: real time 0.0481 -------------------------------------------- LOOP: cpu time 18.9688: real time 19.0071 eigenvalue-minimisations : 10462 total energy-change (2. order) :-0.9535233E+03 (-0.1186727E+03) number of electron 512.0000030 magnetization augmentation part -8.0609546 magnetization Broyden mixing: rms(total) = 0.21710E+01 rms(broyden)= 0.21709E+01 rms(prec ) = 0.22146E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.24346107 -Hartree energ DENC = -2058.28838736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.02456162 PAW double counting = 85178.94809149 -84100.28541511 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1103.78147814 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.52333475 eV energy without entropy = -953.52333475 energy(sigma->0) = -953.52333475 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- POTLOK: cpu time 0.0488: real time 0.0489 SETDIJ: cpu time 0.0793: real time 0.0793 EDDAV: cpu time 17.8179: real time 17.8595 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 0.7585: real time 0.7592 MIXING: cpu time 0.0311: real time 0.0311 -------------------------------------------- LOOP: cpu time 18.7408: real time 18.7833 eigenvalue-minimisations : 10639 total energy-change (2. order) :-0.1073300E+02 (-0.1212598E+02) number of electron 512.0000032 magnetization augmentation part -7.7957167 magnetization Broyden mixing: rms(total) = 0.16334E+01 rms(broyden)= 0.16334E+01 rms(prec ) = 0.16550E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7255 1.7255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.24346107 -Hartree energ DENC = -2039.86552812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.74508383 PAW double counting = 80483.95038875 -79405.14714204 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1075.76452729 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.25633382 eV energy without entropy = -964.25633382 energy(sigma->0) = -964.25633382 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- POTLOK: cpu time 0.0557: real time 0.0558 SETDIJ: cpu time 0.0801: real time 0.0803 EDDAV: cpu time 17.9113: real time 17.9608 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 0.7808: real time 0.7826 MIXING: cpu time 0.0353: real time 0.0354 -------------------------------------------- LOOP: cpu time 18.8687: real time 18.9205 eigenvalue-minimisations : 10575 total energy-change (2. order) : 0.4067236E+00 (-0.3505579E+00) number of electron 512.0000031 magnetization augmentation part -7.8996887 magnetization Broyden mixing: rms(total) = 0.55429E+00 rms(broyden)= 0.55429E+00 rms(prec ) = 0.55549E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7339 0.9830 2.4849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.24346107 -Hartree energ DENC = -2061.94993168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.37783790 PAW double counting = 70788.84931455 -69710.46927593 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1097.04610848 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.84961021 eV energy without entropy = -963.84961021 energy(sigma->0) = -963.84961021 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- POTLOK: cpu time 0.0466: real time 0.0467 SETDIJ: cpu time 0.0809: real time 0.0810 EDDAV: cpu time 18.4816: real time 18.5310 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 0.7846: real time 0.7852 MIXING: cpu time 0.0516: real time 0.0516 -------------------------------------------- LOOP: cpu time 19.4508: real time 19.5009 eigenvalue-minimisations : 10920 total energy-change (2. order) :-0.5776586E-01 (-0.5893722E-01) number of electron 512.0000031 magnetization augmentation part -7.9161026 magnetization Broyden mixing: rms(total) = 0.10303E+00 rms(broyden)= 0.10303E+00 rms(prec ) = 0.11774E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6114 2.4917 0.9953 1.3472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.24346107 -Hartree energ DENC = -2062.75097930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.43306379 PAW double counting = 66199.43920453 -65121.24640210 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1097.92140054 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.90737608 eV energy without entropy = -963.90737608 energy(sigma->0) = -963.90737608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- POTLOK: cpu time 0.0501: real time 0.0502 SETDIJ: cpu time 0.0798: real time 0.0798 EDDAV: cpu time 18.0138: real time 18.0457 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 0.7986: real time 0.7995 MIXING: cpu time 0.0570: real time 0.0568 -------------------------------------------- LOOP: cpu time 19.0049: real time 19.0376 eigenvalue-minimisations : 10472 total energy-change (2. order) : 0.2277667E-01 (-0.9215557E-02) number of electron 512.0000031 magnetization augmentation part -7.8787687 magnetization Broyden mixing: rms(total) = 0.37125E-01 rms(broyden)= 0.37120E-01 rms(prec ) = 0.39046E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6182 2.6024 0.9713 1.4496 1.4496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.24346107 -Hartree energ DENC = -2057.85335558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.05866871 PAW double counting = 65968.37876555 -64890.17267268 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1093.40765812 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.88459941 eV energy without entropy = -963.88459941 energy(sigma->0) = -963.88459941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.0533: real time 0.0535 SETDIJ: cpu time 0.0810: real time 0.0811 EDDAV: cpu time 18.0972: real time 18.1322 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.7889: real time 0.7892 MIXING: cpu time 0.0595: real time 0.0596 -------------------------------------------- LOOP: cpu time 19.0854: real time 19.1210 eigenvalue-minimisations : 10470 total energy-change (2. order) :-0.3897877E-03 (-0.1215474E-02) number of electron 512.0000031 magnetization augmentation part -7.8839678 magnetization Broyden mixing: rms(total) = 0.11783E-01 rms(broyden)= 0.11783E-01 rms(prec ) = 0.12808E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5491 2.5448 1.5457 1.5457 1.0547 1.0547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.24346107 -Hartree energ DENC = -2059.09069673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.15081472 PAW double counting = 65831.65235359 -64753.45025274 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.55645550 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.88498920 eV energy without entropy = -963.88498920 energy(sigma->0) = -963.88498920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.0558: real time 0.0555 SETDIJ: cpu time 0.0801: real time 0.0801 EDDAV: cpu time 18.5297: real time 18.5636 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.8243: real time 0.8245 MIXING: cpu time 0.0653: real time 0.0654 -------------------------------------------- LOOP: cpu time 19.5606: real time 19.5944 eigenvalue-minimisations : 10648 total energy-change (2. order) : 0.1185195E-03 (-0.1099868E-03) number of electron 512.0000031 magnetization augmentation part -7.8828112 magnetization Broyden mixing: rms(total) = 0.29555E-02 rms(broyden)= 0.29550E-02 rms(prec ) = 0.31240E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4994 2.5718 1.6808 1.6808 0.9239 1.0696 1.0696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.24346107 -Hartree energ DENC = -2058.82621946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.13215887 PAW double counting = 65887.63959715 -64809.43143781 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.30469410 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.88487068 eV energy without entropy = -963.88487068 energy(sigma->0) = -963.88487068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.0599: real time 0.0600 SETDIJ: cpu time 0.0817: real time 0.0818 EDDAV: cpu time 18.2804: real time 18.3099 DOS: cpu time 0.0056: real time 0.0054 CHARGE: cpu time 0.8154: real time 0.8157 MIXING: cpu time 0.0440: real time 0.0441 -------------------------------------------- LOOP: cpu time 19.2871: real time 19.3169 eigenvalue-minimisations : 10392 total energy-change (2. order) :-0.1130428E-04 (-0.1413145E-04) number of electron 512.0000031 magnetization augmentation part -7.8827405 magnetization Broyden mixing: rms(total) = 0.14946E-02 rms(broyden)= 0.14945E-02 rms(prec ) = 0.16255E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4398 2.5492 1.6613 1.6613 0.9951 0.9951 1.1084 1.1084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.24346107 -Hartree energ DENC = -2058.82681417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.13260616 PAW double counting = 65887.18005597 -64808.97079622 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.30372982 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.88488198 eV energy without entropy = -963.88488198 energy(sigma->0) = -963.88488198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.0636: real time 0.0636 SETDIJ: cpu time 0.0811: real time 0.0812 EDDAV: cpu time 18.1498: real time 18.1791 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.8000: real time 0.8007 MIXING: cpu time 0.0546: real time 0.0546 -------------------------------------------- LOOP: cpu time 19.1545: real time 19.1845 eigenvalue-minimisations : 10528 total energy-change (2. order) : 0.9798798E-06 (-0.1720919E-05) number of electron 512.0000031 magnetization augmentation part -7.8823164 magnetization Broyden mixing: rms(total) = 0.65393E-03 rms(broyden)= 0.65381E-03 rms(prec ) = 0.67240E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4760 2.5504 1.9084 1.9084 0.9572 1.0426 1.1544 1.1433 1.1433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.24346107 -Hartree energ DENC = -2058.78161244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.12952137 PAW double counting = 65895.58946269 -64817.37931291 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.26072381 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.88488100 eV energy without entropy = -963.88488100 energy(sigma->0) = -963.88488100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.0493: real time 0.0493 SETDIJ: cpu time 0.0797: real time 0.0798 EDDAV: cpu time 18.2157: real time 18.2533 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.8391: real time 0.8396 MIXING: cpu time 0.0654: real time 0.0654 -------------------------------------------- LOOP: cpu time 19.2547: real time 19.2927 eigenvalue-minimisations : 10350 total energy-change (2. order) : 0.2800614E-06 (-0.2390574E-06) number of electron 512.0000031 magnetization augmentation part -7.8824195 magnetization Broyden mixing: rms(total) = 0.23453E-03 rms(broyden)= 0.23450E-03 rms(prec ) = 0.25390E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4811 2.5356 2.5356 1.6117 1.6117 1.0693 1.0693 0.9653 0.9653 0.9660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.24346107 -Hartree energ DENC = -2058.79076178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.13055577 PAW double counting = 65899.53884479 -64821.32805914 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.26820316 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.88488072 eV energy without entropy = -963.88488072 energy(sigma->0) = -963.88488072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.0622: real time 0.0623 SETDIJ: cpu time 0.0806: real time 0.0807 EDDAV: cpu time 17.8970: real time 17.9362 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 0.8065: real time 0.8069 MIXING: cpu time 0.0708: real time 0.0710 -------------------------------------------- LOOP: cpu time 18.9226: real time 18.9625 eigenvalue-minimisations : 10271 total energy-change (2. order) :-0.1151875E-06 (-0.3865122E-07) number of electron 512.0000031 magnetization augmentation part -7.8823274 magnetization Broyden mixing: rms(total) = 0.72155E-04 rms(broyden)= 0.72137E-04 rms(prec ) = 0.77420E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4553 2.6041 2.6041 1.6467 1.6467 1.0856 1.0856 1.0201 1.0201 0.9200 0.9200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.24346107 -Hartree energ DENC = -2058.77461563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.12948960 PAW double counting = 65901.33854821 -64823.12747201 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.25283252 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.88488084 eV energy without entropy = -963.88488084 energy(sigma->0) = -963.88488084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.0576: real time 0.0578 SETDIJ: cpu time 0.0808: real time 0.0808 EDDAV: cpu time 18.1751: real time 18.2093 DOS: cpu time 0.0052: real time 0.0052 CHARGE: cpu time 0.7906: real time 0.7909 MIXING: cpu time 0.0646: real time 0.0648 -------------------------------------------- LOOP: cpu time 19.1739: real time 19.2089 eigenvalue-minimisations : 10496 total energy-change (2. order) : 0.4775643E-07 (-0.3978916E-08) number of electron 512.0000031 magnetization augmentation part -7.8823230 magnetization Broyden mixing: rms(total) = 0.59015E-04 rms(broyden)= 0.59011E-04 rms(prec ) = 0.63362E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5196 2.8086 2.5240 2.1973 1.5848 1.5848 1.0575 1.0575 1.1259 0.9767 0.9767 0.8218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.24346107 -Hartree energ DENC = -2058.77654596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.12966489 PAW double counting = 65901.36081052 -64823.14973378 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.25458708 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.88488079 eV energy without entropy = -963.88488079 energy(sigma->0) = -963.88488079 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.0533: real time 0.0533 SETDIJ: cpu time 0.0812: real time 0.0811 EDDAV: cpu time 18.1543: real time 18.1957 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 0.8216: real time 0.8219 MIXING: cpu time 0.0801: real time 0.0801 -------------------------------------------- LOOP: cpu time 19.1957: real time 19.2374 eigenvalue-minimisations : 10259 total energy-change (2. order) : 0.7248514E-07 (-0.3350115E-08) number of electron 512.0000031 magnetization augmentation part -7.8823546 magnetization Broyden mixing: rms(total) = 0.19190E-04 rms(broyden)= 0.19183E-04 rms(prec ) = 0.22987E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4677 2.6981 2.4232 2.4232 1.5438 1.5438 1.0481 1.0481 1.0500 1.0500 0.9246 0.9297 0.9297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.24346107 -Hartree energ DENC = -2058.78103621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.13002268 PAW double counting = 65901.17872912 -64822.96769266 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.25875989 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.88488072 eV energy without entropy = -963.88488072 energy(sigma->0) = -963.88488072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.0578: real time 0.0577 SETDIJ: cpu time 0.0809: real time 0.0810 EDDAV: cpu time 17.2417: real time 17.2812 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 0.7986: real time 0.7993 MIXING: cpu time 0.0725: real time 0.0727 -------------------------------------------- LOOP: cpu time 18.2570: real time 18.2973 eigenvalue-minimisations : 9614 total energy-change (2. order) :-0.2965703E-07 (-0.6011657E-09) number of electron 512.0000031 magnetization augmentation part -7.8823445 magnetization Broyden mixing: rms(total) = 0.46425E-05 rms(broyden)= 0.46415E-05 rms(prec ) = 0.49816E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4690 2.7505 2.5082 2.5082 1.6006 1.6006 1.1710 1.1710 1.0167 1.0167 0.9675 0.9675 0.9864 0.8323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.24346107 -Hartree energ DENC = -2058.77957038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.12990799 PAW double counting = 65901.11557473 -64822.90454121 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.25741166 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.88488075 eV energy without entropy = -963.88488075 energy(sigma->0) = -963.88488075 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 0.0643: real time 0.0644 SETDIJ: cpu time 0.0812: real time 0.0810 EDDAV: cpu time 12.1211: real time 12.1457 DOS: cpu time 0.0053: real time 0.0054 CHARGE: cpu time 0.7940: real time 0.7941 MIXING: cpu time 0.0520: real time 0.0521 -------------------------------------------- LOOP: cpu time 13.1180: real time 13.1427 eigenvalue-minimisations : 5757 total energy-change (2. order) : 0.5785978E-08 (-0.4954248E-10) number of electron 512.0000031 magnetization augmentation part -7.8823440 magnetization Broyden mixing: rms(total) = 0.25736E-05 rms(broyden)= 0.25732E-05 rms(prec ) = 0.28152E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4496 2.6499 2.4745 2.4745 1.6070 1.6070 1.3277 1.3277 1.0494 1.0494 0.9769 0.9550 0.9550 0.9199 0.9199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.24346107 -Hartree energ DENC = -2058.77966158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.12991510 PAW double counting = 65901.11724459 -64822.90621200 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.25749668 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.88488074 eV energy without entropy = -963.88488074 energy(sigma->0) = -963.88488074 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- POTLOK: cpu time 0.0568: real time 0.0570 SETDIJ: cpu time 0.0804: real time 0.0803 EDDAV: cpu time 11.9245: real time 11.9472 DOS: cpu time 0.0054: real time 0.0055 CHARGE: cpu time 0.8026: real time 0.8028 MIXING: cpu time 0.0692: real time 0.0693 -------------------------------------------- LOOP: cpu time 12.9389: real time 12.9619 eigenvalue-minimisations : 5679 total energy-change (2. order) :-0.2601837E-08 (-0.1656677E-10) number of electron 512.0000031 magnetization augmentation part -7.8823430 magnetization Broyden mixing: rms(total) = 0.16400E-05 rms(broyden)= 0.16396E-05 rms(prec ) = 0.18882E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4640 2.5999 2.5066 2.5066 1.7461 1.4786 1.4786 1.3398 1.3398 1.0271 1.0271 1.1902 0.9749 0.9749 0.8847 0.8847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.24346107 -Hartree energ DENC = -2058.77951846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.12990390 PAW double counting = 65901.11730963 -64822.90627595 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.25736366 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.88488075 eV energy without entropy = -963.88488075 energy(sigma->0) = -963.88488075 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- POTLOK: cpu time 0.0539: real time 0.0539 SETDIJ: cpu time 0.0816: real time 0.0815 EDDAV: cpu time 12.2052: real time 12.2323 DOS: cpu time 0.0056: real time 0.0056 -------------------------------------------- LOOP: cpu time 12.3463: real time 12.3733 eigenvalue-minimisations : 5695 total energy-change (2. order) :-0.3483365E-09 (-0.7126089E-11) number of electron 512.0000031 magnetization augmentation part -7.8823430 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.24346107 -Hartree energ DENC = -2058.77949101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.12990208 PAW double counting = 65901.11779102 -64822.90675662 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.25733731 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.88488075 eV energy without entropy = -963.88488075 energy(sigma->0) = -963.88488075 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.6991 (the norm of the test charge is 1.0000) 1 -80.5176 2 -80.5176 3 -80.4758 4 -80.4759 5 -80.5176 6 -80.5176 7 -80.4759 8 -80.4758 9 -80.5176 10 -80.5176 11 -80.4759 12 -80.4759 13 -80.5176 14 -80.5176 15 -80.4758 16 -80.4759 17 -80.5176 18 -80.5176 19 -80.4758 20 -80.4759 21 -80.5176 22 -80.5176 23 -80.4759 24 -80.4758 25 -80.5176 26 -80.5176 27 -80.4759 28 -80.4759 29 -80.5176 30 -80.5176 31 -80.4759 32 -80.4759 33 -80.5176 34 -80.5176 35 -80.4758 36 -80.4759 37 -80.5176 38 -80.5176 39 -80.4759 40 -80.4758 41 -80.5176 42 -80.5176 43 -80.4759 44 -80.4759 45 -80.5176 46 -80.5176 47 -80.4759 48 -80.4759 49 -80.5176 50 -80.5176 51 -80.4759 52 -80.4759 53 -80.5176 54 -80.5176 55 -80.4759 56 -80.4758 57 -80.5176 58 -80.5176 59 -80.4759 60 -80.4759 61 -80.5176 62 -80.5176 63 -80.4759 64 -80.4758 65 -44.9022 66 -44.9022 67 -44.9634 68 -44.9634 69 -44.9022 70 -44.9022 71 -44.9634 72 -44.9634 73 -44.9022 74 -44.9022 75 -44.9634 76 -44.9634 77 -44.9022 78 -44.9022 79 -44.9634 80 -44.9634 81 -44.9022 82 -44.9022 83 -44.9634 84 -44.9634 85 -44.9022 86 -44.9022 87 -44.9634 88 -44.9634 89 -44.9022 90 -44.9022 91 -44.9634 92 -44.9634 93 -44.9022 94 -44.9022 95 -44.9634 96 -44.9634 97 -44.9022 98 -44.9022 99 -44.9634 100 -44.9634 101 -44.9022 102 -44.9022 103 -44.9634 104 -44.9634 105 -44.9022 106 -44.9022 107 -44.9634 108 -44.9634 109 -44.9022 110 -44.9022 111 -44.9634 112 -44.9634 113 -44.9022 114 -44.9022 115 -44.9634 116 -44.9634 117 -44.9022 118 -44.9022 119 -44.9634 120 -44.9634 121 -44.9022 122 -44.9022 123 -44.9634 124 -44.9634 125 -44.9022 126 -44.9022 127 -44.9634 128 -44.9634 E-fermi : 9.0619 XC(G=0): -11.3152 alpha+bet :-16.2924 Fermi energy: 9.0618629802 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -7.3382 2.00000 2 -6.5400 2.00000 3 -6.5400 2.00000 4 -6.2803 2.00000 5 -6.2803 2.00000 6 -6.1699 2.00000 7 -6.1338 2.00000 8 -5.5287 2.00000 9 -5.5287 2.00000 10 -5.5157 2.00000 11 -5.5157 2.00000 12 -5.4029 2.00000 13 -5.4029 2.00000 14 -5.3622 2.00000 15 -5.3622 2.00000 16 -5.1567 2.00000 17 -5.1567 2.00000 18 -5.1138 2.00000 19 -5.1138 2.00000 20 -4.4595 2.00000 21 -4.4595 2.00000 22 -4.4419 2.00000 23 -4.4419 2.00000 24 -4.4041 2.00000 25 -4.4041 2.00000 26 -4.3957 2.00000 27 -4.3957 2.00000 28 -4.3566 2.00000 29 -4.3566 2.00000 30 -3.9934 2.00000 31 -3.9535 2.00000 32 -3.9114 2.00000 33 -3.8069 2.00000 34 -3.4507 2.00000 35 -3.4432 2.00000 36 -3.4432 2.00000 37 -3.4202 2.00000 38 -3.3915 2.00000 39 -3.3779 2.00000 40 -3.3779 2.00000 41 -3.2899 2.00000 42 -3.2899 2.00000 43 -3.1786 2.00000 44 -3.1732 2.00000 45 -3.1661 2.00000 46 -3.1561 2.00000 47 -3.1561 2.00000 48 -2.9626 2.00000 49 -2.9626 2.00000 50 -2.9033 2.00000 51 -2.9033 2.00000 52 -2.7439 2.00000 53 -2.7439 2.00000 54 -2.4776 2.00000 55 -2.4743 2.00000 56 -2.4743 2.00000 57 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2.67433 6.94843 0.512489 0.020325 -0.014716 10.79215 6.24009 4.42750 0.410549 0.015620 -0.010885 10.82420 9.80586 9.48240 -0.410550 -0.015617 -0.010881 9.28415 5.34865 1.89353 -0.512459 -0.020334 -0.014730 9.24415 5.34865 6.94843 0.512459 0.020329 -0.014724 9.24813 8.91441 4.42750 0.410548 0.015640 -0.010880 9.28017 7.13154 9.48240 -0.410548 -0.015618 -0.010877 10.82817 8.02298 1.89353 -0.512496 -0.020344 -0.014740 10.78818 8.02298 6.94843 0.512489 0.020322 -0.014719 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000002 0.005939 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -963.88488075 eV energy without entropy= -963.88488075 energy(sigma->0) = -963.88488075 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.1886: real time 0.1887 -------------------------------------------------------------------------------------------------------- stress matrix after NEB project (eV) 1.89759 12.38923 -0.00001 12.38923 1.09995 -0.00001 -0.00001 -0.00001 0.62362 FORCES: max atom, RMS 0.513135 0.454065 FORCE total and by dimension 5.137160 0.512521 Stress total and by dimension 17.668774 12.389228 Linear response reoptimize wavefunctions Linear response G [H, r] |phi>, progress : Direction: 1 ----------------------------------------- Iteration 1( 1) --------------------------------------- HAMIL1: cpu time 555.3785: real time 556.1506 LRDIAG: cpu time 4.4130: real time 4.4140 LRDIIS: cpu time 21.5412: real time 21.5668 -------------------------------------------- LOOP: cpu time 581.3329: real time 582.1317 free energy TOTEN = -2646.46785071 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- HAMIL1: cpu time 548.4740: real time 549.1262 LRDIAG: cpu time 4.7378: real time 4.7396 LRDIIS: cpu time 14.2241: real time 14.2394 -------------------------------------------- LOOP: cpu time 567.4359: real time 568.1052 free energy TOTEN = -1860.61740352 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- HAMIL1: cpu time 565.6297: real time 566.1808 LRDIAG: cpu time 3.2835: real time 3.2855 LRDIIS: cpu time 14.3139: real time 14.3236 -------------------------------------------- LOOP: cpu time 583.2271: real time 583.7899 free energy TOTEN = -1864.69550118 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- LRDIAG: cpu time 3.3655: real time 3.3657 LRDIIS: cpu time 14.7182: real time 14.7307 -------------------------------------------- LOOP: cpu time 18.0835: real time 18.0963 free energy TOTEN = -1864.89024126 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- LRDIAG: cpu time 3.6842: real time 3.6863 LRDIIS: cpu time 15.6268: real time 15.6459 -------------------------------------------- LOOP: cpu time 19.3110: real time 19.3322 free energy TOTEN = -1864.89821749 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- LRDIAG: cpu time 3.4907: real time 3.4921 LRDIIS: cpu time 16.7197: real time 16.7456 -------------------------------------------- LOOP: cpu time 20.2106: real time 20.2379 free energy TOTEN = -1864.89885753 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- LRDIAG: cpu time 3.6953: real time 3.6989 LRDIIS: cpu time 17.9178: real time 17.9483 -------------------------------------------- LOOP: cpu time 21.6130: real time 21.6471 free energy TOTEN = -1864.89881211 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- LRDIAG: cpu time 3.4743: real time 3.4765 LRDIIS: cpu time 18.3609: real time 18.3830 -------------------------------------------- LOOP: cpu time 21.8351: real time 21.8595 free energy TOTEN = -1864.89895937 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- LRDIAG: cpu time 3.3955: real time 3.3974 LRDIIS: cpu time 19.0953: real time 19.1237 -------------------------------------------- LOOP: cpu time 22.4908: real time 22.5210 free energy TOTEN = -1864.89839133 eV --------------------------------------------------- ------------------------ aborting loop because EDIFF is reached ---------------------------------------- -------------------------------------------------------------------------------------------------------- Linear response G [H, r] |phi>, progress : Direction: 2 ----------------------------------------- Iteration 2( 1) --------------------------------------- HAMIL1: cpu time 561.3541: real time 562.0432 LRDIAG: cpu time 5.7892: real time 5.7983 LRDIIS: cpu time 23.6777: real time 23.7367 -------------------------------------------- LOOP: cpu time 590.8213: real time 591.5785 free energy TOTEN = -2641.16119741 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- HAMIL1: cpu time 586.1798: real time 587.1214 LRDIAG: cpu time 4.5627: real time 4.5676 LRDIIS: cpu time 14.2076: real time 14.2369 -------------------------------------------- LOOP: cpu time 604.9499: real time 605.9257 free energy TOTEN = -1861.09609661 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- HAMIL1: cpu time 600.0559: real time 601.0729 LRDIAG: cpu time 3.6927: real time 3.6979 LRDIIS: cpu time 15.0142: real time 15.0548 -------------------------------------------- LOOP: cpu time 618.7629: real time 619.8256 free energy TOTEN = -1865.09426047 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- LRDIAG: cpu time 3.6902: real time 3.6945 LRDIIS: cpu time 15.6657: real time 15.7053 -------------------------------------------- LOOP: cpu time 19.3558: real time 19.3998 free energy TOTEN = -1865.27976705 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- LRDIAG: cpu time 3.4602: real time 3.4656 LRDIIS: cpu time 15.6019: real time 15.6436 -------------------------------------------- LOOP: cpu time 19.0622: real time 19.1092 free energy TOTEN = -1865.28431515 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- LRDIAG: cpu time 4.0976: real time 4.1065 LRDIIS: cpu time 17.7307: real time 17.7797 -------------------------------------------- LOOP: cpu time 21.8282: real time 21.8861 free energy TOTEN = -1865.28470003 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 7) --------------------------------------- LRDIAG: cpu time 4.1010: real time 4.1079 LRDIIS: cpu time 18.9084: real time 18.9655 -------------------------------------------- LOOP: cpu time 23.0096: real time 23.0736 free energy TOTEN = -1865.28493195 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 8) --------------------------------------- LRDIAG: cpu time 3.7566: real time 3.7629 LRDIIS: cpu time 19.6827: real time 19.7391 -------------------------------------------- LOOP: cpu time 23.4393: real time 23.5019 free energy TOTEN = -1865.28499156 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 9) --------------------------------------- LRDIAG: cpu time 4.1483: real time 4.1545 LRDIIS: cpu time 20.2707: real time 20.3337 -------------------------------------------- LOOP: cpu time 24.4189: real time 24.4881 free energy TOTEN = -1865.28508285 eV --------------------------------------------------- ------------------------ aborting loop because EDIFF is reached ---------------------------------------- -------------------------------------------------------------------------------------------------------- Linear response G [H, r] |phi>, progress : Direction: 3 ----------------------------------------- Iteration 3( 1) --------------------------------------- HAMIL1: cpu time 544.5233: real time 545.2104 LRDIAG: cpu time 4.0538: real time 4.0564 LRDIIS: cpu time 22.4842: real time 22.5258 -------------------------------------------- LOOP: cpu time 571.0614: real time 571.7926 free energy TOTEN = -2803.68842812 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- HAMIL1: cpu time 587.4709: real time 588.3898 LRDIAG: cpu time 5.2086: real time 5.2136 LRDIIS: cpu time 13.6623: real time 13.6886 -------------------------------------------- LOOP: cpu time 606.3419: real time 607.2920 free energy TOTEN = -1862.25203620 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- HAMIL1: cpu time 603.1014: real time 604.1010 LRDIAG: cpu time 4.1189: real time 4.1232 LRDIIS: cpu time 14.4751: real time 14.5113 -------------------------------------------- LOOP: cpu time 621.6954: real time 622.7356 free energy TOTEN = -1865.78558784 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- LRDIAG: cpu time 4.1132: real time 4.1187 LRDIIS: cpu time 16.6723: real time 16.7179 -------------------------------------------- LOOP: cpu time 20.7856: real time 20.8366 free energy TOTEN = -1865.82264417 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- LRDIAG: cpu time 4.1932: real time 4.2011 LRDIIS: cpu time 16.8403: real time 16.8864 -------------------------------------------- LOOP: cpu time 21.0335: real time 21.0874 free energy TOTEN = -1865.83141620 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 6) --------------------------------------- LRDIAG: cpu time 4.0471: real time 4.0545 LRDIIS: cpu time 23.5404: real time 23.6437 -------------------------------------------- LOOP: cpu time 27.5877: real time 27.6984 free energy TOTEN = -1865.84194125 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 7) --------------------------------------- LRDIAG: cpu time 3.4731: real time 3.4851 LRDIIS: cpu time 21.9439: real time 22.0299 -------------------------------------------- LOOP: cpu time 25.4168: real time 25.5148 free energy TOTEN = -1865.84557830 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 8) --------------------------------------- LRDIAG: cpu time 4.1484: real time 4.1525 LRDIIS: cpu time 18.6566: real time 18.7011 -------------------------------------------- LOOP: cpu time 22.8050: real time 22.8536 free energy TOTEN = -1865.84670104 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 9) --------------------------------------- LRDIAG: cpu time 3.7921: real time 3.7957 LRDIIS: cpu time 20.1791: real time 20.2403 -------------------------------------------- LOOP: cpu time 23.9712: real time 24.0360 free energy TOTEN = -1865.84558266 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 4.6859: real time 4.6939 HAMIL1: cpu time 6.6048: real time 6.6161 LRDIAG: cpu time 4.0925: real time 4.0967 LRDIIS: cpu time 16.5083: real time 16.5404 LRDIAG: cpu time 5.1781: real time 5.1839 -------------------------------------------- LOOP: cpu time 37.0699: real time 37.1314 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 = -22.50288978 --------------------------------------------------- free energy TOTEN = -22.50288978 eV energy without entropy = -22.50288978 ----------------------------------------- Iteration 1( 2) --------------------------------------- POT+DIJ: cpu time 4.6841: real time 4.6937 HAMIL1: cpu time 6.8235: real time 6.8346 LRDIAG: cpu time 4.0909: real time 4.0958 LRDIIS: cpu time 14.9771: real time 15.0166 LRDIAG: cpu time 4.1107: real time 4.1151 -------------------------------------------- LOOP: cpu time 34.6865: real time 34.7561 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 = -23.10067245 --------------------------------------------------- free energy TOTEN = -23.10067245 eV energy without entropy = -23.10067245 ----------------------------------------- Iteration 1( 3) --------------------------------------- POT+DIJ: cpu time 4.6363: real time 4.6471 HAMIL1: cpu time 7.0825: real time 7.1015 LRDIAG: cpu time 4.1229: real time 4.1287 LRDIIS: cpu time 15.2858: real time 15.3273 LRDIAG: cpu time 4.1516: real time 4.1553 -------------------------------------------- LOOP: cpu time 35.2793: real time 35.3602 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 = -23.11003270 --------------------------------------------------- free energy TOTEN = -23.11003270 eV energy without entropy = -23.11003270 ----------------------------------------- Iteration 1( 4) --------------------------------------- POT+DIJ: cpu time 4.2028: real time 4.2091 HAMIL1: cpu time 7.6292: real time 7.6438 LRDIAG: cpu time 4.5268: real time 4.5309 LRDIIS: cpu time 16.1465: real time 16.2023 LRDIAG: cpu time 4.1709: real time 4.1792 -------------------------------------------- LOOP: cpu time 36.6766: real time 36.7656 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 = -23.11044511 --------------------------------------------------- free energy TOTEN = -23.11044511 eV energy without entropy = -23.11044511 ----------------------------------------- Iteration 1( 5) --------------------------------------- POT+DIJ: cpu time 5.1593: real time 5.1710 HAMIL1: cpu time 7.4832: real time 7.5040 LRDIAG: cpu time 4.5549: real time 4.5642 LRDIIS: cpu time 16.4214: real time 16.4763 LRDIAG: cpu time 4.1646: real time 4.1717 -------------------------------------------- LOOP: cpu time 37.7839: real time 37.8877 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 = -23.11047385 --------------------------------------------------- free energy TOTEN = -23.11047385 eV energy without entropy = -23.11047385 ----------------------------------------- Iteration 1( 6) --------------------------------------- POT+DIJ: cpu time 5.5392: real time 5.5536 HAMIL1: cpu time 7.1770: real time 7.1934 LRDIAG: cpu time 4.9664: real time 4.9772 LRDIIS: cpu time 15.6119: real time 15.6453 LRDIAG: cpu time 3.7621: real time 3.7673 -------------------------------------------- LOOP: cpu time 37.0566: real time 37.1370 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 = -23.11047583 --------------------------------------------------- free energy TOTEN = -23.11047583 eV energy without entropy = -23.11047583 ----------------------------------------- Iteration 1( 7) --------------------------------------- POT+DIJ: cpu time 4.6108: real time 4.6208 HAMIL1: cpu time 7.0960: real time 7.1132 LRDIAG: cpu time 3.5443: real time 3.5475 LRDIIS: cpu time 17.2254: real time 17.2751 LRDIAG: cpu time 4.1512: real time 4.1552 -------------------------------------------- LOOP: cpu time 36.6281: real time 36.7121 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 = -23.11047990 --------------------------------------------------- free energy TOTEN = -23.11047990 eV energy without entropy = -23.11047990 ----------------------------------------- Iteration 1( 8) --------------------------------------- POT+DIJ: cpu time 4.5230: real time 4.5291 HAMIL1: cpu time 7.3199: real time 7.3318 LRDIAG: cpu time 4.5487: real time 4.5538 LRDIIS: cpu time 17.8008: real time 17.8487 LRDIAG: cpu time 3.6881: real time 3.6915 -------------------------------------------- LOOP: cpu time 37.8808: real time 37.9551 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 = -23.11048112 --------------------------------------------------- free energy TOTEN = -23.11048112 eV energy without entropy = -23.11048112 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 1 : 46.220 -0.204 0.000 dielectric tensor component 1 : 7.261 -0.028 0.000 -------------------------------------------------------------------------------------------------------- Linear response to external field (no local field effect), progress : Direction: 2 ----------------------------------------- Iteration 2( 1) --------------------------------------- POT+DIJ: cpu time 5.1231: real time 5.1317 HAMIL1: cpu time 7.6219: real time 7.6362 LRDIAG: cpu time 4.5539: real time 4.5612 LRDIIS: cpu time 17.3287: real time 17.3800 LRDIAG: cpu time 5.8077: real time 5.8181 -------------------------------------------- LOOP: cpu time 40.4354: real time 40.5274 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 = -22.47457202 --------------------------------------------------- free energy TOTEN = -22.47457202 eV energy without entropy = -22.47457202 ----------------------------------------- Iteration 2( 2) --------------------------------------- POT+DIJ: cpu time 5.1383: real time 5.1504 HAMIL1: cpu time 7.5607: real time 7.5784 LRDIAG: cpu time 3.4439: real time 3.4468 LRDIIS: cpu time 15.7136: real time 15.7646 LRDIAG: cpu time 5.8043: real time 5.8158 -------------------------------------------- LOOP: cpu time 37.6610: real time 37.7564 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 = -23.06252685 --------------------------------------------------- free energy TOTEN = -23.06252685 eV energy without entropy = -23.06252685 ----------------------------------------- Iteration 2( 3) --------------------------------------- POT+DIJ: cpu time 5.1006: real time 5.1119 HAMIL1: cpu time 6.6847: real time 6.7015 LRDIAG: cpu time 4.5242: real time 4.5304 LRDIIS: cpu time 15.8679: real time 15.9081 LRDIAG: cpu time 4.0945: real time 4.1007 -------------------------------------------- LOOP: cpu time 36.2722: real time 36.3528 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 = -23.07176840 --------------------------------------------------- free energy TOTEN = -23.07176840 eV energy without entropy = -23.07176840 ----------------------------------------- Iteration 2( 4) --------------------------------------- POT+DIJ: cpu time 4.7760: real time 4.7859 HAMIL1: cpu time 7.5804: real time 7.6018 LRDIAG: cpu time 4.5386: real time 4.5478 LRDIIS: cpu time 16.3496: real time 16.3983 LRDIAG: cpu time 3.7555: real time 3.7780 -------------------------------------------- LOOP: cpu time 37.0003: real time 37.1119 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 = -23.07218073 --------------------------------------------------- free energy TOTEN = -23.07218073 eV energy without entropy = -23.07218073 ----------------------------------------- Iteration 2( 5) --------------------------------------- POT+DIJ: cpu time 4.7243: real time 4.7552 HAMIL1: cpu time 7.2996: real time 7.3164 LRDIAG: cpu time 4.4936: real time 4.4999 LRDIIS: cpu time 16.4853: real time 16.5555 LRDIAG: cpu time 2.9216: real time 2.9275 -------------------------------------------- LOOP: cpu time 35.9248: real time 36.0547 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 = -23.07221195 --------------------------------------------------- free energy TOTEN = -23.07221195 eV energy without entropy = -23.07221195 ----------------------------------------- Iteration 2( 6) --------------------------------------- POT+DIJ: cpu time 5.0914: real time 5.0984 HAMIL1: cpu time 7.6670: real time 7.6811 LRDIAG: cpu time 4.5203: real time 4.5257 LRDIIS: cpu time 16.9184: real time 16.9587 LRDIAG: cpu time 4.1246: real time 4.1273 -------------------------------------------- LOOP: cpu time 38.3220: real time 38.3914 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 = -23.07221369 --------------------------------------------------- free energy TOTEN = -23.07221369 eV energy without entropy = -23.07221369 ----------------------------------------- Iteration 2( 7) --------------------------------------- POT+DIJ: cpu time 5.0657: real time 5.0718 HAMIL1: cpu time 7.6114: real time 7.6266 LRDIAG: cpu time 4.4726: real time 4.4805 LRDIIS: cpu time 17.5589: real time 17.6061 LRDIAG: cpu time 4.1235: real time 4.1276 -------------------------------------------- LOOP: cpu time 38.8324: real time 38.9129 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 = -23.07221592 --------------------------------------------------- free energy TOTEN = -23.07221592 eV energy without entropy = -23.07221592 ----------------------------------------- Iteration 2( 8) --------------------------------------- POT+DIJ: cpu time 5.0502: real time 5.0587 HAMIL1: cpu time 7.6236: real time 7.6408 LRDIAG: cpu time 4.5065: real time 4.5119 LRDIIS: cpu time 17.6898: real time 17.7297 LRDIAG: cpu time 4.1205: real time 4.1240 -------------------------------------------- LOOP: cpu time 38.9910: real time 39.0654 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 = -23.07221708 --------------------------------------------------- free energy TOTEN = -23.07221708 eV energy without entropy = -23.07221708 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 2 : -0.203 46.143 -0.001 dielectric tensor component 2 : -0.028 7.250 -0.000 -------------------------------------------------------------------------------------------------------- Linear response to external field (no local field effect), progress : Direction: 3 ----------------------------------------- Iteration 3( 1) --------------------------------------- POT+DIJ: cpu time 5.1179: real time 5.1244 HAMIL1: cpu time 7.5080: real time 7.5254 LRDIAG: cpu time 4.5214: real time 4.5280 LRDIIS: cpu time 17.5475: real time 17.5891 LRDIAG: cpu time 5.8150: real time 5.8221 -------------------------------------------- LOOP: cpu time 40.5101: real time 40.5894 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 = -23.41659183 --------------------------------------------------- free energy TOTEN = -23.41659183 eV energy without entropy = -23.41659183 ----------------------------------------- Iteration 3( 2) --------------------------------------- POT+DIJ: cpu time 4.3669: real time 4.3741 HAMIL1: cpu time 7.4801: real time 7.4984 LRDIAG: cpu time 4.5050: real time 4.5119 LRDIIS: cpu time 15.6567: real time 15.7117 LRDIAG: cpu time 5.6855: real time 5.6917 -------------------------------------------- LOOP: cpu time 37.6945: real time 37.7882 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 = -24.14096307 --------------------------------------------------- free energy TOTEN = -24.14096307 eV energy without entropy = -24.14096307 ----------------------------------------- Iteration 3( 3) --------------------------------------- POT+DIJ: cpu time 5.0598: real time 5.0677 HAMIL1: cpu time 7.7965: real time 7.8094 LRDIAG: cpu time 5.0378: real time 5.0431 LRDIIS: cpu time 15.5194: real time 15.5524 LRDIAG: cpu time 3.7533: real time 3.7561 -------------------------------------------- LOOP: cpu time 37.1671: real time 37.2289 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 = -24.15200856 --------------------------------------------------- free energy TOTEN = -24.15200856 eV energy without entropy = -24.15200856 ----------------------------------------- Iteration 3( 4) --------------------------------------- POT+DIJ: cpu time 4.5383: real time 4.5447 HAMIL1: cpu time 7.0279: real time 7.0398 LRDIAG: cpu time 4.0854: real time 4.0906 LRDIIS: cpu time 15.3793: real time 15.4152 LRDIAG: cpu time 3.6960: real time 3.7006 -------------------------------------------- LOOP: cpu time 34.7272: real time 34.7911 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 = -24.15244097 --------------------------------------------------- free energy TOTEN = -24.15244097 eV energy without entropy = -24.15244097 ----------------------------------------- Iteration 3( 5) --------------------------------------- POT+DIJ: cpu time 4.5187: real time 4.5274 HAMIL1: cpu time 7.1717: real time 7.1890 LRDIAG: cpu time 4.5276: real time 4.5357 LRDIIS: cpu time 16.3149: real time 16.3577 LRDIAG: cpu time 4.1467: real time 4.1544 -------------------------------------------- LOOP: cpu time 36.6800: real time 36.7646 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 = -24.15246929 --------------------------------------------------- free energy TOTEN = -24.15246929 eV energy without entropy = -24.15246929 ----------------------------------------- Iteration 3( 6) --------------------------------------- POT+DIJ: cpu time 5.0656: real time 5.0758 HAMIL1: cpu time 7.6204: real time 7.6396 LRDIAG: cpu time 4.5327: real time 4.5415 LRDIIS: cpu time 16.9021: real time 16.9504 LRDIAG: cpu time 4.3758: real time 4.3825 -------------------------------------------- LOOP: cpu time 38.4970: real time 38.5902 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 = -24.15247127 --------------------------------------------------- free energy TOTEN = -24.15247127 eV energy without entropy = -24.15247127 ----------------------------------------- Iteration 3( 7) --------------------------------------- POT+DIJ: cpu time 5.0153: real time 5.0257 HAMIL1: cpu time 7.7591: real time 7.7738 LRDIAG: cpu time 4.0643: real time 4.0703 LRDIIS: cpu time 15.5947: real time 15.6217 LRDIAG: cpu time 3.9391: real time 3.9431 -------------------------------------------- LOOP: cpu time 36.3727: real time 36.4348 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 = -24.15247458 --------------------------------------------------- free energy TOTEN = -24.15247458 eV energy without entropy = -24.15247458 ----------------------------------------- Iteration 3( 8) --------------------------------------- POT+DIJ: cpu time 5.1094: real time 5.1164 HAMIL1: cpu time 7.4124: real time 7.4287 LRDIAG: cpu time 4.5151: real time 4.5230 LRDIIS: cpu time 17.6162: real time 17.6720 LRDIAG: cpu time 4.0951: real time 4.1011 -------------------------------------------- LOOP: cpu time 38.7484: real time 38.8415 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 = -24.15247640 --------------------------------------------------- free energy TOTEN = -24.15247640 eV energy without entropy = -24.15247640 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 3 : 0.000 -0.001 48.302 dielectric tensor component 3 : 0.000 -0.000 7.543 -------------------------------------------------------------------------------------------------------- HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects) ------------------------------------------------------ 7.260859 -0.027545 0.000016 -0.027566 7.250419 -0.000072 0.000002 -0.000072 7.542851 ------------------------------------------------------ -------------------------------------------------------------------------------------------------------- Linear response to external field, progress : Direction: 1 ----------------------------------------- Iteration 1( 1) --------------------------------------- POT+DIJ: cpu time 5.0155: real time 5.0248 HAMIL1: cpu time 7.5380: real time 7.5579 LRDIAG: cpu time 4.4078: real time 4.4145 LRDIIS: cpu time 17.2427: real time 17.2936 LRDIAG: cpu time 5.7426: real time 5.7528 -------------------------------------------- LOOP: cpu time 39.9472: real time 40.0442 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 = -22.50288978 --------------------------------------------------- free energy TOTEN = -22.50288978 eV energy without entropy = -22.50288978 ----------------------------------------- Iteration 1( 2) --------------------------------------- POT+DIJ: cpu time 5.0261: real time 5.0367 HAMIL1: cpu time 7.6119: real time 7.6320 LRDIAG: cpu time 4.4547: real time 4.4616 LRDIIS: cpu time 14.8002: real time 14.8487 LRDIAG: cpu time 5.7193: real time 5.7289 MIXING: cpu time 0.0653: real time 0.0654 -------------------------------------------- LOOP: cpu time 41.3658: real time 41.4680 Broyden mixing: rms(total) = 0.69679E+00 rms(broyden)= 0.69668E+00 rms(prec ) = 0.82160E+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 = -23.10067245 --------------------------------------------------- free energy TOTEN = -23.10067245 eV energy without entropy = -23.10067245 ----------------------------------------- Iteration 1( 3) --------------------------------------- POT+DIJ: cpu time 5.0259: real time 5.0360 HAMIL1: cpu time 7.5116: real time 7.5277 LRDIAG: cpu time 4.4103: real time 4.4191 LRDIIS: cpu time 15.7847: real time 15.8344 LRDIAG: cpu time 4.1651: real time 4.1717 MIXING: cpu time 0.0786: real time 0.0787 -------------------------------------------- LOOP: cpu time 40.6739: real time 40.7699 Broyden mixing: rms(total) = 0.41129E+00 rms(broyden)= 0.41128E+00 rms(prec ) = 0.47855E+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 = -0.44006397 -V(xc)+E(xc) XCENC = 0.25298531 PAW double counting = 1.97517487 -1.97302533 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.26181922 --------------------------------------------------- free energy TOTEN = -22.44674834 eV energy without entropy = -22.44674834 ----------------------------------------- Iteration 1( 4) --------------------------------------- POT+DIJ: cpu time 4.9811: real time 4.9870 HAMIL1: cpu time 6.2267: real time 6.2386 LRDIAG: cpu time 4.4423: real time 4.4470 LRDIIS: cpu time 15.9905: real time 16.0351 LRDIAG: cpu time 4.3878: real time 4.3896 MIXING: cpu time 0.0944: real time 0.0946 -------------------------------------------- LOOP: cpu time 39.5435: real time 39.6166 Broyden mixing: rms(total) = 0.64894E-01 rms(broyden)= 0.64892E-01 rms(prec ) = 0.73690E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1768 1.9634 2.3901 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.32595683 -V(xc)+E(xc) XCENC = 1.41387453 PAW double counting = 10.59220541 -10.57895882 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.45609117 --------------------------------------------------- free energy TOTEN = -22.35492688 eV energy without entropy = -22.35492688 ----------------------------------------- Iteration 1( 5) --------------------------------------- POT+DIJ: cpu time 5.1391: real time 5.1459 HAMIL1: cpu time 7.6302: real time 7.6454 LRDIAG: cpu time 4.4415: real time 4.4458 LRDIIS: cpu time 15.9426: real time 15.9794 LRDIAG: cpu time 4.0537: real time 4.0562 MIXING: cpu time 0.0816: real time 0.0818 -------------------------------------------- LOOP: cpu time 40.9631: real time 41.0314 Broyden mixing: rms(total) = 0.97269E-02 rms(broyden)= 0.97259E-02 rms(prec ) = 0.10770E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0036 1.4341 2.4623 2.1145 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.40995063 -V(xc)+E(xc) XCENC = 1.54693677 PAW double counting = 10.64482352 -10.62942019 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.54315519 --------------------------------------------------- free energy TOTEN = -22.39076573 eV energy without entropy = -22.39076573 ----------------------------------------- Iteration 1( 6) --------------------------------------- POT+DIJ: cpu time 5.1692: real time 5.1807 HAMIL1: cpu time 7.5981: real time 7.6133 LRDIAG: cpu time 4.4074: real time 4.4150 LRDIIS: cpu time 16.2965: real time 16.3370 LRDIAG: cpu time 4.0609: real time 4.0645 MIXING: cpu time 0.0816: real time 0.0818 -------------------------------------------- LOOP: cpu time 41.2831: real time 41.3643 Broyden mixing: rms(total) = 0.36313E-02 rms(broyden)= 0.36309E-02 rms(prec ) = 0.39143E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8920 1.0248 1.6547 2.4443 2.4443 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42227504 -V(xc)+E(xc) XCENC = 1.56423536 PAW double counting = 10.42795166 -10.41250988 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.55443927 --------------------------------------------------- free energy TOTEN = -22.39703717 eV energy without entropy = -22.39703717 ----------------------------------------- Iteration 1( 7) --------------------------------------- POT+DIJ: cpu time 5.1321: real time 5.1375 HAMIL1: cpu time 7.5752: real time 7.5880 LRDIAG: cpu time 3.3230: real time 3.3264 LRDIIS: cpu time 16.5457: real time 16.5937 LRDIAG: cpu time 4.0607: real time 4.0652 MIXING: cpu time 0.0935: real time 0.0936 -------------------------------------------- LOOP: cpu time 40.4347: real time 40.5127 Broyden mixing: rms(total) = 0.13316E-02 rms(broyden)= 0.13314E-02 rms(prec ) = 0.15174E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8992 2.8033 2.4223 1.9778 0.9634 1.3290 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42450972 -V(xc)+E(xc) XCENC = 1.56820484 PAW double counting = 10.30276628 -10.28738191 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.55822428 --------------------------------------------------- free energy TOTEN = -22.39914479 eV energy without entropy = -22.39914479 ----------------------------------------- Iteration 1( 8) --------------------------------------- POT+DIJ: cpu time 4.7230: real time 4.7305 HAMIL1: cpu time 7.5883: real time 7.6026 LRDIAG: cpu time 4.5200: real time 4.5256 LRDIIS: cpu time 16.2982: real time 16.3380 LRDIAG: cpu time 2.8651: real time 2.8667 MIXING: cpu time 0.0771: real time 0.0771 -------------------------------------------- LOOP: cpu time 39.7571: real time 39.8287 Broyden mixing: rms(total) = 0.14925E-03 rms(broyden)= 0.14917E-03 rms(prec ) = 0.17229E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7586 2.8580 2.4442 1.9547 1.3500 0.9722 0.9722 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42872508 -V(xc)+E(xc) XCENC = 1.57150346 PAW double counting = 10.25320175 -10.23784546 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.55843481 --------------------------------------------------- free energy TOTEN = -22.40030015 eV energy without entropy = -22.40030015 ----------------------------------------- Iteration 1( 9) --------------------------------------- POT+DIJ: cpu time 5.1477: real time 5.1551 HAMIL1: cpu time 7.5869: real time 7.6027 LRDIAG: cpu time 4.4821: real time 4.4904 LRDIIS: cpu time 17.2601: real time 17.3099 LRDIAG: cpu time 4.0597: real time 4.0654 MIXING: cpu time 0.0614: real time 0.0616 -------------------------------------------- LOOP: cpu time 42.3279: real time 42.4203 Broyden mixing: rms(total) = 0.82338E-04 rms(broyden)= 0.82328E-04 rms(prec ) = 0.89164E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7995 2.8290 2.3805 2.1929 1.8058 1.3250 0.9529 1.1108 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42846173 -V(xc)+E(xc) XCENC = 1.57148900 PAW double counting = 10.24999204 -10.23463472 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.55874596 --------------------------------------------------- free energy TOTEN = -22.40036138 eV energy without entropy = -22.40036138 ----------------------------------------- Iteration 1( 10) --------------------------------------- POT+DIJ: cpu time 5.1428: real time 5.1520 HAMIL1: cpu time 7.4620: real time 7.4783 LRDIAG: cpu time 4.4555: real time 4.4631 LRDIIS: cpu time 18.1504: real time 18.2070 LRDIAG: cpu time 4.0649: real time 4.0696 MIXING: cpu time 0.0523: real time 0.0524 -------------------------------------------- LOOP: cpu time 41.8732: real time 41.9699 Broyden mixing: rms(total) = 0.27811E-04 rms(broyden)= 0.27808E-04 rms(prec ) = 0.33517E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7736 2.9070 2.5449 2.3848 1.9867 1.1681 1.1681 1.0145 1.0145 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42855364 -V(xc)+E(xc) XCENC = 1.57153104 PAW double counting = 10.25308158 -10.23772052 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.55870706 --------------------------------------------------- free energy TOTEN = -22.40036860 eV energy without entropy = -22.40036860 ----------------------------------------- Iteration 1( 11) --------------------------------------- POT+DIJ: cpu time 5.1475: real time 5.1565 HAMIL1: cpu time 7.5790: real time 7.5977 LRDIAG: cpu time 4.4628: real time 4.4726 LRDIIS: cpu time 18.7101: real time 18.7605 LRDIAG: cpu time 4.0686: real time 4.0741 MIXING: cpu time 0.0692: real time 0.0694 -------------------------------------------- LOOP: cpu time 43.6900: real time 43.7898 Broyden mixing: rms(total) = 0.96203E-05 rms(broyden)= 0.96173E-05 rms(prec ) = 0.11420E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7402 2.9007 2.6376 2.4222 1.9551 1.5149 1.1814 1.1814 0.9343 0.9343 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42847529 -V(xc)+E(xc) XCENC = 1.57151852 PAW double counting = 10.25291479 -10.23755311 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.55878420 --------------------------------------------------- free energy TOTEN = -22.40037929 eV energy without entropy = -22.40037929 ----------------------------------------- Iteration 1( 12) --------------------------------------- POT+DIJ: cpu time 5.1422: real time 5.1520 HAMIL1: cpu time 7.5097: real time 7.5254 LRDIAG: cpu time 4.7680: real time 4.7737 LRDIIS: cpu time 19.3710: real time 19.4070 LRDIAG: cpu time 3.6463: real time 3.6497 MIXING: cpu time 0.0419: real time 0.0419 -------------------------------------------- LOOP: cpu time 43.7493: real time 43.8237 Broyden mixing: rms(total) = 0.31809E-05 rms(broyden)= 0.31800E-05 rms(prec ) = 0.36253E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7102 2.9212 2.6517 2.4297 2.0712 1.8772 1.2967 1.0886 0.9706 0.8977 0.8977 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42849008 -V(xc)+E(xc) XCENC = 1.57152129 PAW double counting = 10.25310152 -10.23773998 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.55877169 --------------------------------------------------- free energy TOTEN = -22.40037894 eV energy without entropy = -22.40037894 ----------------------------------------- Iteration 1( 13) --------------------------------------- POT+DIJ: cpu time 4.6253: real time 4.6330 HAMIL1: cpu time 6.9350: real time 6.9506 LRDIAG: cpu time 3.9417: real time 3.9474 LRDIIS: cpu time 19.5276: real time 19.5760 LRDIAG: cpu time 3.6098: real time 3.6135 MIXING: cpu time 0.0813: real time 0.0815 -------------------------------------------- LOOP: cpu time 41.9878: real time 42.0744 Broyden mixing: rms(total) = 0.18254E-05 rms(broyden)= 0.18247E-05 rms(prec ) = 0.22647E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6624 2.9422 2.6770 2.4263 2.1599 1.9143 1.2200 1.1644 0.9614 1.0400 1.0400 0.7404 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42849026 -V(xc)+E(xc) XCENC = 1.57152258 PAW double counting = 10.25319848 -10.23783689 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.55877351 --------------------------------------------------- free energy TOTEN = -22.40037960 eV energy without entropy = -22.40037960 ----------------------------------------- Iteration 1( 14) --------------------------------------- POT+DIJ: cpu time 4.6618: real time 4.6711 HAMIL1: cpu time 7.4714: real time 7.4834 LRDIAG: cpu time 3.5419: real time 3.5458 LRDIIS: cpu time 19.9483: real time 19.9814 LRDIAG: cpu time 3.3096: real time 3.3122 MIXING: cpu time 0.0732: real time 0.0734 -------------------------------------------- LOOP: cpu time 41.9096: real time 41.9750 Broyden mixing: rms(total) = 0.53339E-06 rms(broyden)= 0.53285E-06 rms(prec ) = 0.59591E-06 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6219 2.9368 2.6907 2.4176 2.2005 1.9464 1.3184 1.3184 1.0814 1.0814 0.9448 0.8692 0.6575 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42849159 -V(xc)+E(xc) XCENC = 1.57152289 PAW double counting = 10.25320870 -10.23784712 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.55877260 --------------------------------------------------- free energy TOTEN = -22.40037973 eV energy without entropy = -22.40037973 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 1 : 44.402 -0.204 0.000 dielectric tensor component 1 : 7.015 -0.028 0.000 -------------------------------------------------------------------------------------------------------- FORLOC: cpu time 0.0287: real time 0.0289 FORNL : cpu time 5.8394: real time 5.8415 STRESS: cpu time 13.5820: real time 13.6039 FORCOR: cpu time 0.0371: real time 0.0371 OFIELD: cpu time 0.0107: real time 0.0107 FORLOC: cpu time 0.0139: real time 0.0139 FORNL : cpu time 5.7893: real time 5.7903 STRESS: cpu time 14.3108: real time 14.3313 FORCOR: cpu time 0.0401: real time 0.0401 OFIELD: cpu time 0.0074: real time 0.0074 FORNLD: cpu time 902.5690: real time 904.1521 PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst) ----------------------------------------------------------------------------- -0.00052 0.00253 48.66113 ( -0.00003 0.00000 1.91146) 0.00246 0.00064 0.54837 ( 0.00000 -0.00002 0.04943) 48.66115 0.54837 0.00095 ( 1.91146 0.04943 -0.00002) PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2) ----------------------------------------------------------------------------- -0.00001 0.00003 0.58362 0.00003 0.00001 0.00658 0.58362 0.00658 0.00001 POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic) ----------------------------------------------------------------------------------------- 1.53684 0.89144 2.52649 2.67410 -0.00010 0.01509 ( 0.21286 4.00000) 1.55121 4.45721 7.58139 2.67415 -0.00007 -0.01513 ( 0.21286 4.00000) 12.34463 0.00000 10.10826 2.68110 0.00078 0.00102 ( 0.21280 4.00000) 0.00757 0.00000 5.05336 2.68102 0.00079 -0.00096 ( 0.21280 4.00000) 12.34501 3.56576 2.52649 2.67416 -0.00006 0.01516 ( 0.21286 4.00000) 0.00719 1.78289 7.58139 2.67417 -0.00010 -0.01518 ( 0.21286 4.00000) 1.53645 2.67433 10.10826 2.68111 0.00081 0.00099 ( 0.21280 4.00000) 1.55160 2.67433 5.05336 2.68106 0.00077 -0.00097 ( 0.21280 4.00000) 1.53684 6.24009 2.52649 2.67419 -0.00003 0.01516 ( 0.21286 4.00000) 1.55121 9.80586 7.58139 2.67410 -0.00007 -0.01507 ( 0.21286 4.00000) 12.34463 5.34865 10.10826 2.68111 0.00087 0.00093 ( 0.21280 4.00000) 0.00757 5.34865 5.05336 2.68107 0.00078 -0.00100 ( 0.21280 4.00000) 12.34501 8.91441 2.52649 2.67406 -0.00008 0.01517 ( 0.21286 4.00000) 0.00719 7.13154 7.58139 2.67418 -0.00011 -0.01509 ( 0.21286 4.00000) 1.53645 8.02298 10.10826 2.68106 0.00075 0.00099 ( 0.21280 4.00000) 1.55160 8.02298 5.05336 2.68109 0.00075 -0.00098 ( 0.21280 4.00000) 4.62489 0.89144 2.52649 2.67409 -0.00007 0.01506 ( 0.21286 4.00000) 4.63926 4.45721 7.58139 2.67413 -0.00016 -0.01516 ( 0.21286 4.00000) 3.08048 0.00000 10.10826 2.68111 0.00072 0.00100 ( 0.21280 4.00000) 3.09562 0.00000 5.05336 2.68103 0.00080 -0.00092 ( 0.21280 4.00000) 3.08086 3.56576 2.52649 2.67406 -0.00004 0.01511 ( 0.21286 4.00000) 3.09524 1.78289 7.58139 2.67409 -0.00010 -0.01514 ( 0.21286 4.00000) 4.62450 2.67433 10.10826 2.68106 0.00075 0.00100 ( 0.21280 4.00000) 4.63965 2.67433 5.05336 2.68106 0.00085 -0.00097 ( 0.21280 4.00000) 4.62489 6.24009 2.52649 2.67412 -0.00005 0.01508 ( 0.21286 4.00000) 4.63926 9.80586 7.58139 2.67416 -0.00006 -0.01512 ( 0.21286 4.00000) 3.08048 5.34865 10.10826 2.68108 0.00083 0.00092 ( 0.21280 4.00000) 3.09562 5.34865 5.05336 2.68102 0.00084 -0.00098 ( 0.21280 4.00000) 3.08086 8.91441 2.52649 2.67415 -0.00004 0.01514 ( 0.21286 4.00000) 3.09524 7.13154 7.58139 2.67411 -0.00009 -0.01510 ( 0.21286 4.00000) 4.62450 8.02298 10.10826 2.68109 0.00086 0.00102 ( 0.21280 4.00000) 4.63965 8.02298 5.05336 2.68104 0.00080 -0.00098 ( 0.21280 4.00000) 7.71294 0.89144 2.52649 2.67415 -0.00011 0.01509 ( 0.21286 4.00000) 7.72731 4.45721 7.58139 2.67412 -0.00012 -0.01508 ( 0.21286 4.00000) 6.16853 0.00000 10.10826 2.68111 0.00073 0.00095 ( 0.21280 4.00000) 6.18367 0.00000 5.05336 2.68108 0.00073 -0.00095 ( 0.21280 4.00000) 6.16891 3.56576 2.52649 2.67406 -0.00007 0.01518 ( 0.21286 4.00000) 6.18329 1.78289 7.58139 2.67413 -0.00004 -0.01515 ( 0.21286 4.00000) 7.71255 2.67433 10.10826 2.68105 0.00076 0.00098 ( 0.21280 4.00000) 7.72770 2.67433 5.05336 2.68107 0.00076 -0.00096 ( 0.21280 4.00000) 7.71294 6.24009 2.52649 2.67410 -0.00008 0.01517 ( 0.21286 4.00000) 7.72731 9.80586 7.58139 2.67413 -0.00004 -0.01510 ( 0.21286 4.00000) 6.16853 5.34865 10.10826 2.68107 0.00081 0.00097 ( 0.21280 4.00000) 6.18367 5.34865 5.05336 2.68114 0.00084 -0.00095 ( 0.21280 4.00000) 6.16891 8.91441 2.52649 2.67410 -0.00006 0.01511 ( 0.21286 4.00000) 6.18329 7.13154 7.58139 2.67408 -0.00011 -0.01513 ( 0.21286 4.00000) 7.71255 8.02298 10.10826 2.68114 0.00085 0.00098 ( 0.21280 4.00000) 7.72770 8.02298 5.05336 2.68109 0.00084 -0.00099 ( 0.21280 4.00000) 10.80099 0.89144 2.52649 2.67412 -0.00011 0.01506 ( 0.21286 4.00000) 10.81536 4.45721 7.58139 2.67416 -0.00012 -0.01512 ( 0.21286 4.00000) 9.25658 0.00000 10.10826 2.68108 0.00074 0.00093 ( 0.21280 4.00000) 9.27172 0.00000 5.05336 2.68102 0.00075 -0.00098 ( 0.21280 4.00000) 9.25696 3.56576 2.52649 2.67415 -0.00007 0.01519 ( 0.21286 4.00000) 9.27134 1.78289 7.58139 2.67413 -0.00011 -0.01508 ( 0.21286 4.00000) 10.80060 2.67433 10.10826 2.68110 0.00082 0.00099 ( 0.21280 4.00000) 10.81575 2.67433 5.05336 2.68105 0.00078 -0.00090 ( 0.21280 4.00000) 10.80099 6.24009 2.52649 2.67418 -0.00001 0.01510 ( 0.21286 4.00000) 10.81536 9.80586 7.58139 2.67410 -0.00006 -0.01507 ( 0.21286 4.00000) 9.25658 5.34865 10.10826 2.68106 0.00080 0.00098 ( 0.21280 4.00000) 9.27172 5.34865 5.05336 2.68105 0.00080 -0.00099 ( 0.21280 4.00000) 9.25696 8.91441 2.52649 2.67402 -0.00009 0.01506 ( 0.21286 4.00000) 9.27134 7.13154 7.58139 2.67414 -0.00010 -0.01512 ( 0.21286 4.00000) 10.80060 8.02298 10.10826 2.68109 0.00077 0.00098 ( 0.21280 4.00000) 10.81575 8.02298 5.05336 2.68108 0.00088 -0.00098 ( 0.21280 4.00000) 1.52800 0.89144 4.42750 -2.69836 0.00343 0.00760 ( -0.08975 4.00000) 1.56005 4.45721 9.48240 -2.69833 0.00316 -0.00746 ( -0.08975 4.00000) 0.02000 0.00000 1.89353 -2.65409 -0.00387 -0.00835 ( -0.08958 4.00000) 12.33220 0.00000 6.94843 -2.65388 -0.00380 0.00851 ( -0.08958 4.00000) 12.33618 3.56576 4.42750 -2.69825 0.00328 0.00766 ( -0.08975 4.00000) 0.01602 1.78289 9.48240 -2.69831 0.00321 -0.00752 ( -0.08975 4.00000) 1.56402 2.67433 1.89353 -2.65404 -0.00384 -0.00848 ( -0.08958 4.00000) 1.52403 2.67433 6.94843 -2.65382 -0.00388 0.00853 ( -0.08958 4.00000) 1.52800 6.24009 4.42750 -2.69826 0.00331 0.00753 ( -0.08975 4.00000) 1.56005 9.80586 9.48240 -2.69835 0.00316 -0.00764 ( -0.08975 4.00000) 0.02000 5.34865 1.89353 -2.65413 -0.00390 -0.00850 ( -0.08958 4.00000) 12.33220 5.34865 6.94843 -2.65382 -0.00392 0.00844 ( -0.08958 4.00000) 12.33618 8.91441 4.42750 -2.69830 0.00333 0.00749 ( -0.08975 4.00000) 0.01602 7.13154 9.48240 -2.69832 0.00311 -0.00759 ( -0.08975 4.00000) 1.56402 8.02298 1.89353 -2.65410 -0.00402 -0.00849 ( -0.08958 4.00000) 1.52403 8.02298 6.94843 -2.65379 -0.00397 0.00830 ( -0.08958 4.00000) 4.61605 0.89144 4.42750 -2.69827 0.00332 0.00757 ( -0.08975 4.00000) 4.64810 4.45721 9.48240 -2.69838 0.00318 -0.00753 ( -0.08975 4.00000) 3.10805 0.00000 1.89353 -2.65407 -0.00402 -0.00849 ( -0.08958 4.00000) 3.06805 0.00000 6.94843 -2.65379 -0.00381 0.00842 ( -0.08958 4.00000) 3.07203 3.56576 4.42750 -2.69828 0.00335 0.00754 ( -0.08975 4.00000) 3.10407 1.78289 9.48240 -2.69827 0.00329 -0.00754 ( -0.08975 4.00000) 4.65207 2.67433 1.89353 -2.65401 -0.00388 -0.00839 ( -0.08958 4.00000) 4.61208 2.67433 6.94843 -2.65379 -0.00377 0.00841 ( -0.08958 4.00000) 4.61605 6.24009 4.42750 -2.69834 0.00334 0.00741 ( -0.08975 4.00000) 4.64810 9.80586 9.48240 -2.69839 0.00313 -0.00761 ( -0.08975 4.00000) 3.10805 5.34865 1.89353 -2.65412 -0.00371 -0.00846 ( -0.08958 4.00000) 3.06805 5.34865 6.94843 -2.65377 -0.00388 0.00835 ( -0.08958 4.00000) 3.07203 8.91441 4.42750 -2.69821 0.00333 0.00739 ( -0.08975 4.00000) 3.10407 7.13154 9.48240 -2.69834 0.00316 -0.00768 ( -0.08975 4.00000) 4.65207 8.02298 1.89353 -2.65407 -0.00387 -0.00843 ( -0.08958 4.00000) 4.61208 8.02298 6.94843 -2.65379 -0.00390 0.00829 ( -0.08958 4.00000) 7.70410 0.89144 4.42750 -2.69823 0.00330 0.00759 ( -0.08975 4.00000) 7.73615 4.45721 9.48240 -2.69825 0.00322 -0.00753 ( -0.08975 4.00000) 6.19610 0.00000 1.89353 -2.65417 -0.00397 -0.00840 ( -0.08958 4.00000) 6.15610 0.00000 6.94843 -2.65384 -0.00394 0.00844 ( -0.08958 4.00000) 6.16008 3.56576 4.42750 -2.69830 0.00313 0.00754 ( -0.08975 4.00000) 6.19212 1.78289 9.48240 -2.69831 0.00322 -0.00761 ( -0.08975 4.00000) 7.74012 2.67433 1.89353 -2.65409 -0.00398 -0.00849 ( -0.08958 4.00000) 7.70013 2.67433 6.94843 -2.65386 -0.00386 0.00845 ( -0.08958 4.00000) 7.70410 6.24009 4.42750 -2.69837 0.00323 0.00753 ( -0.08975 4.00000) 7.73615 9.80586 9.48240 -2.69836 0.00323 -0.00753 ( -0.08975 4.00000) 6.19610 5.34865 1.89353 -2.65415 -0.00385 -0.00849 ( -0.08958 4.00000) 6.15610 5.34865 6.94843 -2.65382 -0.00387 0.00839 ( -0.08958 4.00000) 6.16008 8.91441 4.42750 -2.69826 0.00338 0.00756 ( -0.08975 4.00000) 6.19212 7.13154 9.48240 -2.69830 0.00320 -0.00749 ( -0.08975 4.00000) 7.74012 8.02298 1.89353 -2.65406 -0.00370 -0.00843 ( -0.08958 4.00000) 7.70013 8.02298 6.94843 -2.65374 -0.00391 0.00848 ( -0.08958 4.00000) 10.79215 0.89144 4.42750 -2.69832 0.00340 0.00754 ( -0.08975 4.00000) 10.82420 4.45721 9.48240 -2.69829 0.00312 -0.00753 ( -0.08975 4.00000) 9.28415 0.00000 1.89353 -2.65413 -0.00383 -0.00851 ( -0.08958 4.00000) 9.24415 0.00000 6.94843 -2.65383 -0.00386 0.00858 ( -0.08958 4.00000) 9.24813 3.56576 4.42750 -2.69822 0.00324 0.00751 ( -0.08975 4.00000) 9.28017 1.78289 9.48240 -2.69827 0.00313 -0.00758 ( -0.08975 4.00000) 10.82817 2.67433 1.89353 -2.65412 -0.00385 -0.00843 ( -0.08958 4.00000) 10.78818 2.67433 6.94843 -2.65384 -0.00383 0.00831 ( -0.08958 4.00000) 10.79215 6.24009 4.42750 -2.69831 0.00327 0.00745 ( -0.08975 4.00000) 10.82420 9.80586 9.48240 -2.69837 0.00321 -0.00755 ( -0.08975 4.00000) 9.28415 5.34865 1.89353 -2.65411 -0.00391 -0.00844 ( -0.08958 4.00000) 9.24415 5.34865 6.94843 -2.65377 -0.00381 0.00838 ( -0.08958 4.00000) 9.24813 8.91441 4.42750 -2.69821 0.00334 0.00772 ( -0.08975 4.00000) 9.28017 7.13154 9.48240 -2.69830 0.00327 -0.00751 ( -0.08975 4.00000) 10.82817 8.02298 1.89353 -2.65402 -0.00401 -0.00835 ( -0.08958 4.00000) 10.78818 8.02298 6.94843 -2.65372 -0.00388 0.00846 ( -0.08958 4.00000) ----------------------------------------------------------------------------------------- total drift (improves with k-points): 0.09430 0.00271 -0.00038 -------------------------------------------------------------------------------------------------------- Linear response to external field, progress : Direction: 2 ----------------------------------------- Iteration 2( 1) --------------------------------------- POT+DIJ: cpu time 5.0130: real time 5.0250 HAMIL1: cpu time 7.5809: real time 7.6033 LRDIAG: cpu time 4.4317: real time 4.4404 LRDIIS: cpu time 17.2282: real time 17.2748 LRDIAG: cpu time 5.7342: real time 5.7434 -------------------------------------------- LOOP: cpu time 39.9883: real time 40.0871 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 = -22.47457202 --------------------------------------------------- free energy TOTEN = -22.47457202 eV energy without entropy = -22.47457202 ----------------------------------------- Iteration 2( 2) --------------------------------------- POT+DIJ: cpu time 5.0042: real time 5.0132 HAMIL1: cpu time 7.5541: real time 7.5761 LRDIAG: cpu time 3.5361: real time 3.5424 LRDIIS: cpu time 15.5739: real time 15.6230 LRDIAG: cpu time 5.7831: real time 5.7945 MIXING: cpu time 0.0712: real time 0.0714 -------------------------------------------- LOOP: cpu time 41.2324: real time 41.3378 Broyden mixing: rms(total) = 0.69586E+00 rms(broyden)= 0.69556E+00 rms(prec ) = 0.82011E+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 = -23.06252685 --------------------------------------------------- free energy TOTEN = -23.06252685 eV energy without entropy = -23.06252685 ----------------------------------------- Iteration 2( 3) --------------------------------------- POT+DIJ: cpu time 4.0555: real time 4.0628 HAMIL1: cpu time 7.5740: real time 7.5941 LRDIAG: cpu time 4.4624: real time 4.4711 LRDIIS: cpu time 15.6969: real time 15.7512 LRDIAG: cpu time 4.0861: real time 4.0956 MIXING: cpu time 0.0684: real time 0.0685 -------------------------------------------- LOOP: cpu time 39.6324: real time 39.7397 Broyden mixing: rms(total) = 0.41081E+00 rms(broyden)= 0.41080E+00 rms(prec ) = 0.47803E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3588 2.3588 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.43840240 -V(xc)+E(xc) XCENC = 0.25265103 PAW double counting = 1.95159889 -1.94943900 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.22852552 --------------------------------------------------- free energy TOTEN = -22.41211700 eV energy without entropy = -22.41211700 ----------------------------------------- Iteration 2( 4) --------------------------------------- POT+DIJ: cpu time 4.9242: real time 4.9347 HAMIL1: cpu time 7.5711: real time 7.5896 LRDIAG: cpu time 3.5557: real time 3.5610 LRDIIS: cpu time 15.9234: real time 15.9775 LRDIAG: cpu time 4.0561: real time 4.0631 MIXING: cpu time 0.0763: real time 0.0766 -------------------------------------------- LOOP: cpu time 39.7658: real time 39.8684 Broyden mixing: rms(total) = 0.64043E-01 rms(broyden)= 0.64037E-01 rms(prec ) = 0.72747E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.2186 2.0581 2.3791 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.32991057 -V(xc)+E(xc) XCENC = 1.41709900 PAW double counting = 10.44723846 -10.43390929 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.42230894 --------------------------------------------------- free energy TOTEN = -22.32179134 eV energy without entropy = -22.32179134 ----------------------------------------- Iteration 2( 5) --------------------------------------- POT+DIJ: cpu time 4.9742: real time 4.9837 HAMIL1: cpu time 6.8818: real time 6.8982 LRDIAG: cpu time 4.4538: real time 4.4628 LRDIIS: cpu time 15.8719: real time 15.9158 LRDIAG: cpu time 3.2247: real time 3.2285 MIXING: cpu time 0.0963: real time 0.0964 -------------------------------------------- LOOP: cpu time 38.6564: real time 38.7419 Broyden mixing: rms(total) = 0.76771E-02 rms(broyden)= 0.76753E-02 rms(prec ) = 0.83791E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0141 1.4718 2.4676 2.1028 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.40604888 -V(xc)+E(xc) XCENC = 1.54833964 PAW double counting = 10.35276082 -10.33727333 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.51550520 --------------------------------------------------- free energy TOTEN = -22.35772696 eV energy without entropy = -22.35772696 ----------------------------------------- Iteration 2( 6) --------------------------------------- POT+DIJ: cpu time 4.8768: real time 4.8854 HAMIL1: cpu time 6.9390: real time 6.9564 LRDIAG: cpu time 4.0366: real time 4.0430 LRDIIS: cpu time 15.4901: real time 15.5298 LRDIAG: cpu time 3.6251: real time 3.6318 MIXING: cpu time 0.0426: real time 0.0426 -------------------------------------------- LOOP: cpu time 38.2614: real time 38.3454 Broyden mixing: rms(total) = 0.37096E-02 rms(broyden)= 0.37090E-02 rms(prec ) = 0.39857E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1129 1.0531 3.0284 1.8669 2.5034 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41823485 -V(xc)+E(xc) XCENC = 1.56198822 PAW double counting = 10.14843691 -10.13298866 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52201772 --------------------------------------------------- free energy TOTEN = -22.36281610 eV energy without entropy = -22.36281610 ----------------------------------------- Iteration 2( 7) --------------------------------------- POT+DIJ: cpu time 4.4873: real time 4.4963 HAMIL1: cpu time 6.9710: real time 6.9895 LRDIAG: cpu time 3.6723: real time 3.6789 LRDIIS: cpu time 15.1168: real time 15.1566 LRDIAG: cpu time 3.6999: real time 3.7046 MIXING: cpu time 0.0532: real time 0.0533 -------------------------------------------- LOOP: cpu time 37.2859: real time 37.3697 Broyden mixing: rms(total) = 0.76825E-03 rms(broyden)= 0.76802E-03 rms(prec ) = 0.90708E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8664 2.8340 2.4348 1.9778 0.9318 1.1534 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42174697 -V(xc)+E(xc) XCENC = 1.56850930 PAW double counting = 9.94744063 -9.93208647 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52838455 --------------------------------------------------- free energy TOTEN = -22.36626806 eV energy without entropy = -22.36626806 ----------------------------------------- Iteration 2( 8) --------------------------------------- POT+DIJ: cpu time 4.5438: real time 4.5521 HAMIL1: cpu time 6.1329: real time 6.1468 LRDIAG: cpu time 3.9698: real time 3.9765 LRDIIS: cpu time 15.9477: real time 15.9864 LRDIAG: cpu time 2.7725: real time 2.7743 MIXING: cpu time 0.0580: real time 0.0581 -------------------------------------------- LOOP: cpu time 36.8484: real time 36.9219 Broyden mixing: rms(total) = 0.20416E-03 rms(broyden)= 0.20404E-03 rms(prec ) = 0.23866E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8715 2.9034 2.4553 1.9562 1.9562 0.9789 0.9789 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42442767 -V(xc)+E(xc) XCENC = 1.56921865 PAW double counting = 9.97228168 -9.95691966 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52626968 --------------------------------------------------- free energy TOTEN = -22.36611667 eV energy without entropy = -22.36611667 ----------------------------------------- Iteration 2( 9) --------------------------------------- POT+DIJ: cpu time 4.9762: real time 4.9859 HAMIL1: cpu time 7.5549: real time 7.5775 LRDIAG: cpu time 4.4357: real time 4.4421 LRDIIS: cpu time 17.0498: real time 17.0944 LRDIAG: cpu time 4.0932: real time 4.1001 MIXING: cpu time 0.0686: real time 0.0686 -------------------------------------------- LOOP: cpu time 41.8648: real time 41.9647 Broyden mixing: rms(total) = 0.48834E-04 rms(broyden)= 0.48810E-04 rms(prec ) = 0.53939E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8219 2.8851 2.5050 2.3271 1.9181 1.1698 1.0207 0.9273 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42400272 -V(xc)+E(xc) XCENC = 1.56918876 PAW double counting = 9.97358958 -9.95821860 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52673753 --------------------------------------------------- free energy TOTEN = -22.36618051 eV energy without entropy = -22.36618051 ----------------------------------------- Iteration 2( 10) --------------------------------------- POT+DIJ: cpu time 3.9537: real time 3.9604 HAMIL1: cpu time 7.4780: real time 7.4948 LRDIAG: cpu time 4.3859: real time 4.3930 LRDIIS: cpu time 22.2461: real time 22.3425 LRDIAG: cpu time 3.6408: real time 3.6539 MIXING: cpu time 0.0944: real time 0.0947 -------------------------------------------- LOOP: cpu time 45.2554: real time 45.4086 Broyden mixing: rms(total) = 0.19241E-04 rms(broyden)= 0.19236E-04 rms(prec ) = 0.20811E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8425 2.9178 2.5899 2.4615 2.0552 1.7673 1.0364 0.9559 0.9559 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42401238 -V(xc)+E(xc) XCENC = 1.56917046 PAW double counting = 9.97437550 -9.95900420 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52671416 --------------------------------------------------- free energy TOTEN = -22.36618478 eV energy without entropy = -22.36618478 ----------------------------------------- Iteration 2( 11) --------------------------------------- POT+DIJ: cpu time 6.4067: real time 6.4366 HAMIL1: cpu time 8.0572: real time 8.0956 LRDIAG: cpu time 3.9143: real time 3.9294 LRDIIS: cpu time 21.4163: real time 21.4988 LRDIAG: cpu time 4.0996: real time 4.1059 MIXING: cpu time 0.0633: real time 0.0634 -------------------------------------------- LOOP: cpu time 47.6662: real time 47.8436 Broyden mixing: rms(total) = 0.76188E-05 rms(broyden)= 0.76178E-05 rms(prec ) = 0.91437E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7928 2.9241 2.7367 2.4409 2.1194 1.9091 1.1198 1.0449 0.9614 0.8791 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42399792 -V(xc)+E(xc) XCENC = 1.56917770 PAW double counting = 9.97536824 -9.95999576 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52673978 --------------------------------------------------- free energy TOTEN = -22.36618752 eV energy without entropy = -22.36618752 ----------------------------------------- Iteration 2( 12) --------------------------------------- POT+DIJ: cpu time 4.7893: real time 4.7978 HAMIL1: cpu time 6.2300: real time 6.2418 LRDIAG: cpu time 4.4652: real time 4.4714 LRDIIS: cpu time 19.6855: real time 19.7458 LRDIAG: cpu time 4.0981: real time 4.1022 MIXING: cpu time 0.0745: real time 0.0746 -------------------------------------------- LOOP: cpu time 43.0438: real time 43.1410 Broyden mixing: rms(total) = 0.13342E-05 rms(broyden)= 0.13328E-05 rms(prec ) = 0.14533E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7231 2.9296 2.7109 2.4381 2.1591 1.8963 1.1521 1.1521 0.9286 0.9286 0.9357 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42400429 -V(xc)+E(xc) XCENC = 1.56917616 PAW double counting = 9.97536231 -9.95999011 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52673176 --------------------------------------------------- free energy TOTEN = -22.36618769 eV energy without entropy = -22.36618769 ----------------------------------------- Iteration 2( 13) --------------------------------------- POT+DIJ: cpu time 4.9683: real time 4.9796 HAMIL1: cpu time 6.9452: real time 6.9641 LRDIAG: cpu time 4.4501: real time 4.4599 LRDIIS: cpu time 20.2744: real time 20.3318 LRDIAG: cpu time 4.1004: real time 4.1070 MIXING: cpu time 0.0878: real time 0.0882 -------------------------------------------- LOOP: cpu time 44.5201: real time 44.6317 Broyden mixing: rms(total) = 0.11905E-05 rms(broyden)= 0.11904E-05 rms(prec ) = 0.13697E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6675 2.9328 2.7178 2.4286 2.2113 1.8932 1.4417 1.1672 0.9662 0.9662 0.9372 0.6798 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42400506 -V(xc)+E(xc) XCENC = 1.56917676 PAW double counting = 9.97536389 -9.95999171 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52673169 --------------------------------------------------- free energy TOTEN = -22.36618781 eV energy without entropy = -22.36618781 ----------------------------------------- Iteration 2( 14) --------------------------------------- POT+DIJ: cpu time 5.1015: real time 5.1119 HAMIL1: cpu time 6.9838: real time 6.9974 LRDIAG: cpu time 4.8758: real time 4.8806 LRDIIS: cpu time 19.6990: real time 19.7376 LRDIAG: cpu time 3.6920: real time 3.6948 MIXING: cpu time 0.1093: real time 0.1093 -------------------------------------------- LOOP: cpu time 44.3162: real time 44.3899 Broyden mixing: rms(total) = 0.59251E-06 rms(broyden)= 0.59242E-06 rms(prec ) = 0.65715E-06 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6234 2.9379 2.7328 2.4183 2.2804 1.8841 1.7128 1.1586 1.0002 1.0002 0.9490 0.8195 0.5872 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42400592 -V(xc)+E(xc) XCENC = 1.56917680 PAW double counting = 9.97536387 -9.95999171 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52673082 --------------------------------------------------- free energy TOTEN = -22.36618779 eV energy without entropy = -22.36618779 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 2 : -0.204 44.333 -0.000 dielectric tensor component 2 : -0.028 7.005 -0.000 -------------------------------------------------------------------------------------------------------- FORLOC: cpu time 0.0168: real time 0.0170 FORNL : cpu time 5.8812: real time 5.8849 STRESS: cpu time 14.1980: real time 14.2276 FORCOR: cpu time 0.0402: real time 0.0400 OFIELD: cpu time 0.0163: real time 0.0164 FORLOC: cpu time 0.0202: real time 0.0201 FORNL : cpu time 5.8069: real time 5.8098 STRESS: cpu time 13.7708: real time 13.8064 FORCOR: cpu time 0.0436: real time 0.0436 OFIELD: cpu time 0.0074: real time 0.0074 FORNLD: cpu time 929.8195: real time 931.3249 PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst) ----------------------------------------------------------------------------- -0.00040 -0.00014 0.54720 ( -0.00000 -0.00000 0.04943) -0.00007 -0.00026 48.57910 ( -0.00000 -0.00001 1.91262) 0.54720 48.57912 0.00089 ( 0.04943 1.91262 -0.00001) PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2) ----------------------------------------------------------------------------- -0.00000 -0.00000 0.00656 -0.00000 -0.00000 0.58264 0.00656 0.58264 0.00001 POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic) ----------------------------------------------------------------------------------------- 1.53684 0.89144 2.52649 -0.00008 2.67147 0.00005 ( 0.21286 4.00000) 1.55121 4.45721 7.58139 -0.00007 2.67148 -0.00001 ( 0.21286 4.00000) 12.34463 0.00000 10.10826 0.00079 2.67891 -0.00001 ( 0.21280 4.00000) 0.00757 0.00000 5.05336 0.00071 2.67894 0.00011 ( 0.21280 4.00000) 12.34501 3.56576 2.52649 -0.00009 2.67142 0.00008 ( 0.21286 4.00000) 0.00719 1.78289 7.58139 -0.00009 2.67138 -0.00002 ( 0.21286 4.00000) 1.53645 2.67433 10.10826 0.00075 2.67894 -0.00011 ( 0.21280 4.00000) 1.55160 2.67433 5.05336 0.00082 2.67889 0.00003 ( 0.21280 4.00000) 1.53684 6.24009 2.52649 -0.00004 2.67145 0.00002 ( 0.21286 4.00000) 1.55121 9.80586 7.58139 -0.00006 2.67144 -0.00004 ( 0.21286 4.00000) 12.34463 5.34865 10.10826 0.00074 2.67892 -0.00005 ( 0.21280 4.00000) 0.00757 5.34865 5.05336 0.00082 2.67898 0.00005 ( 0.21280 4.00000) 12.34501 8.91441 2.52649 -0.00019 2.67146 0.00001 ( 0.21286 4.00000) 0.00719 7.13154 7.58139 -0.00011 2.67140 0.00002 ( 0.21286 4.00000) 1.53645 8.02298 10.10826 0.00079 2.67886 -0.00007 ( 0.21280 4.00000) 1.55160 8.02298 5.05336 0.00081 2.67893 0.00004 ( 0.21280 4.00000) 4.62489 0.89144 2.52649 -0.00011 2.67140 0.00004 ( 0.21286 4.00000) 4.63926 4.45721 7.58139 -0.00010 2.67140 0.00001 ( 0.21286 4.00000) 3.08048 0.00000 10.10826 0.00080 2.67895 -0.00003 ( 0.21280 4.00000) 3.09562 0.00000 5.05336 0.00080 2.67898 0.00008 ( 0.21280 4.00000) 3.08086 3.56576 2.52649 0.00000 2.67145 0.00013 ( 0.21286 4.00000) 3.09524 1.78289 7.58139 -0.00011 2.67140 -0.00000 ( 0.21286 4.00000) 4.62450 2.67433 10.10826 0.00079 2.67893 -0.00004 ( 0.21280 4.00000) 4.63965 2.67433 5.05336 0.00082 2.67892 -0.00002 ( 0.21280 4.00000) 4.62489 6.24009 2.52649 -0.00003 2.67149 0.00013 ( 0.21286 4.00000) 4.63926 9.80586 7.58139 -0.00009 2.67145 -0.00000 ( 0.21286 4.00000) 3.08048 5.34865 10.10826 0.00072 2.67890 -0.00003 ( 0.21280 4.00000) 3.09562 5.34865 5.05336 0.00079 2.67894 0.00001 ( 0.21280 4.00000) 3.08086 8.91441 2.52649 -0.00017 2.67138 -0.00005 ( 0.21286 4.00000) 3.09524 7.13154 7.58139 -0.00013 2.67144 0.00001 ( 0.21286 4.00000) 4.62450 8.02298 10.10826 0.00080 2.67886 0.00001 ( 0.21280 4.00000) 4.63965 8.02298 5.05336 0.00077 2.67891 0.00009 ( 0.21280 4.00000) 7.71294 0.89144 2.52649 -0.00008 2.67145 0.00005 ( 0.21286 4.00000) 7.72731 4.45721 7.58139 -0.00007 2.67144 0.00003 ( 0.21286 4.00000) 6.16853 0.00000 10.10826 0.00077 2.67895 0.00004 ( 0.21280 4.00000) 6.18367 0.00000 5.05336 0.00076 2.67901 0.00008 ( 0.21280 4.00000) 6.16891 3.56576 2.52649 0.00002 2.67148 0.00008 ( 0.21286 4.00000) 6.18329 1.78289 7.58139 -0.00011 2.67139 -0.00004 ( 0.21286 4.00000) 7.71255 2.67433 10.10826 0.00079 2.67897 -0.00004 ( 0.21280 4.00000) 7.72770 2.67433 5.05336 0.00084 2.67896 -0.00005 ( 0.21280 4.00000) 7.71294 6.24009 2.52649 -0.00001 2.67155 0.00002 ( 0.21286 4.00000) 7.72731 9.80586 7.58139 -0.00008 2.67141 -0.00005 ( 0.21286 4.00000) 6.16853 5.34865 10.10826 0.00081 2.67893 -0.00011 ( 0.21280 4.00000) 6.18367 5.34865 5.05336 0.00068 2.67888 -0.00003 ( 0.21280 4.00000) 6.16891 8.91441 2.52649 -0.00007 2.67137 -0.00002 ( 0.21286 4.00000) 6.18329 7.13154 7.58139 -0.00015 2.67146 0.00009 ( 0.21286 4.00000) 7.71255 8.02298 10.10826 0.00073 2.67881 -0.00006 ( 0.21280 4.00000) 7.72770 8.02298 5.05336 0.00075 2.67891 0.00010 ( 0.21280 4.00000) 10.80099 0.89144 2.52649 -0.00001 2.67142 0.00001 ( 0.21286 4.00000) 10.81536 4.45721 7.58139 -0.00012 2.67143 0.00003 ( 0.21286 4.00000) 9.25658 0.00000 10.10826 0.00079 2.67893 -0.00001 ( 0.21280 4.00000) 9.27172 0.00000 5.05336 0.00078 2.67896 0.00006 ( 0.21280 4.00000) 9.25696 3.56576 2.52649 -0.00018 2.67145 0.00010 ( 0.21286 4.00000) 9.27134 1.78289 7.58139 -0.00009 2.67139 0.00000 ( 0.21286 4.00000) 10.80060 2.67433 10.10826 0.00078 2.67897 -0.00004 ( 0.21280 4.00000) 10.81575 2.67433 5.05336 0.00078 2.67892 0.00000 ( 0.21280 4.00000) 10.80099 6.24009 2.52649 -0.00018 2.67146 0.00006 ( 0.21286 4.00000) 10.81536 9.80586 7.58139 -0.00014 2.67145 0.00003 ( 0.21286 4.00000) 9.25658 5.34865 10.10826 0.00076 2.67893 -0.00006 ( 0.21280 4.00000) 9.27172 5.34865 5.05336 0.00077 2.67892 0.00002 ( 0.21280 4.00000) 9.25696 8.91441 2.52649 -0.00002 2.67151 -0.00001 ( 0.21286 4.00000) 9.27134 7.13154 7.58139 -0.00009 2.67151 0.00002 ( 0.21286 4.00000) 10.80060 8.02298 10.10826 0.00075 2.67891 0.00000 ( 0.21280 4.00000) 10.81575 8.02298 5.05336 0.00070 2.67889 0.00005 ( 0.21280 4.00000) 1.52800 0.89144 4.42750 0.00344 -2.69532 0.00041 ( -0.08975 4.00000) 1.56005 4.45721 9.48240 0.00325 -2.69543 -0.00020 ( -0.08975 4.00000) 0.02000 0.00000 1.89353 -0.00401 -2.65039 0.00023 ( -0.08958 4.00000) 12.33220 0.00000 6.94843 -0.00386 -2.65060 -0.00009 ( -0.08958 4.00000) 12.33618 3.56576 4.42750 0.00325 -2.69546 0.00040 ( -0.08975 4.00000) 0.01602 1.78289 9.48240 0.00315 -2.69540 -0.00024 ( -0.08975 4.00000) 1.56402 2.67433 1.89353 -0.00407 -2.65050 0.00011 ( -0.08958 4.00000) 1.52403 2.67433 6.94843 -0.00389 -2.65069 -0.00008 ( -0.08958 4.00000) 1.52800 6.24009 4.42750 0.00324 -2.69560 0.00036 ( -0.08975 4.00000) 1.56005 9.80586 9.48240 0.00316 -2.69543 -0.00031 ( -0.08975 4.00000) 0.02000 5.34865 1.89353 -0.00375 -2.65030 0.00015 ( -0.08958 4.00000) 12.33220 5.34865 6.94843 -0.00385 -2.65062 -0.00001 ( -0.08958 4.00000) 12.33618 8.91441 4.42750 0.00337 -2.69547 0.00045 ( -0.08975 4.00000) 0.01602 7.13154 9.48240 0.00320 -2.69548 -0.00026 ( -0.08975 4.00000) 1.56402 8.02298 1.89353 -0.00364 -2.65034 0.00021 ( -0.08958 4.00000) 1.52403 8.02298 6.94843 -0.00377 -2.65060 -0.00003 ( -0.08958 4.00000) 4.61605 0.89144 4.42750 0.00328 -2.69541 0.00050 ( -0.08975 4.00000) 4.64810 4.45721 9.48240 0.00321 -2.69542 -0.00019 ( -0.08975 4.00000) 3.10805 0.00000 1.89353 -0.00377 -2.65043 0.00023 ( -0.08958 4.00000) 3.06805 0.00000 6.94843 -0.00394 -2.65066 -0.00018 ( -0.08958 4.00000) 3.07203 3.56576 4.42750 0.00334 -2.69539 0.00028 ( -0.08975 4.00000) 3.10407 1.78289 9.48240 0.00321 -2.69548 -0.00025 ( -0.08975 4.00000) 4.65207 2.67433 1.89353 -0.00398 -2.65051 0.00019 ( -0.08958 4.00000) 4.61208 2.67433 6.94843 -0.00390 -2.65073 -0.00018 ( -0.08958 4.00000) 4.61605 6.24009 4.42750 0.00317 -2.69544 0.00040 ( -0.08975 4.00000) 4.64810 9.80586 9.48240 0.00312 -2.69544 -0.00025 ( -0.08975 4.00000) 3.10805 5.34865 1.89353 -0.00402 -2.65032 0.00030 ( -0.08958 4.00000) 3.06805 5.34865 6.94843 -0.00393 -2.65058 -0.00011 ( -0.08958 4.00000) 3.07203 8.91441 4.42750 0.00325 -2.69547 0.00033 ( -0.08975 4.00000) 3.10407 7.13154 9.48240 0.00313 -2.69543 -0.00030 ( -0.08975 4.00000) 4.65207 8.02298 1.89353 -0.00385 -2.65038 0.00013 ( -0.08958 4.00000) 4.61208 8.02298 6.94843 -0.00385 -2.65054 -0.00001 ( -0.08958 4.00000) 7.70410 0.89144 4.42750 0.00317 -2.69535 0.00041 ( -0.08975 4.00000) 7.73615 4.45721 9.48240 0.00316 -2.69537 -0.00007 ( -0.08975 4.00000) 6.19610 0.00000 1.89353 -0.00377 -2.65046 -0.00003 ( -0.08958 4.00000) 6.15610 0.00000 6.94843 -0.00380 -2.65064 -0.00008 ( -0.08958 4.00000) 6.16008 3.56576 4.42750 0.00336 -2.69533 0.00044 ( -0.08975 4.00000) 6.19212 1.78289 9.48240 0.00320 -2.69533 -0.00026 ( -0.08975 4.00000) 7.74012 2.67433 1.89353 -0.00372 -2.65046 0.00013 ( -0.08958 4.00000) 7.70013 2.67433 6.94843 -0.00389 -2.65065 -0.00018 ( -0.08958 4.00000) 7.70410 6.24009 4.42750 0.00342 -2.69537 0.00038 ( -0.08975 4.00000) 7.73615 9.80586 9.48240 0.00311 -2.69542 -0.00031 ( -0.08975 4.00000) 6.19610 5.34865 1.89353 -0.00389 -2.65047 0.00031 ( -0.08958 4.00000) 6.15610 5.34865 6.94843 -0.00389 -2.65062 -0.00005 ( -0.08958 4.00000) 6.16008 8.91441 4.42750 0.00331 -2.69537 0.00030 ( -0.08975 4.00000) 6.19212 7.13154 9.48240 0.00320 -2.69551 -0.00034 ( -0.08975 4.00000) 7.74012 8.02298 1.89353 -0.00405 -2.65055 0.00039 ( -0.08958 4.00000) 7.70013 8.02298 6.94843 -0.00384 -2.65063 -0.00016 ( -0.08958 4.00000) 10.79215 0.89144 4.42750 0.00322 -2.69535 0.00026 ( -0.08975 4.00000) 10.82420 4.45721 9.48240 0.00323 -2.69549 -0.00028 ( -0.08975 4.00000) 9.28415 0.00000 1.89353 -0.00407 -2.65049 0.00025 ( -0.08958 4.00000) 9.24415 0.00000 6.94843 -0.00385 -2.65066 -0.00011 ( -0.08958 4.00000) 9.24813 3.56576 4.42750 0.00318 -2.69548 0.00043 ( -0.08975 4.00000) 9.28017 1.78289 9.48240 0.00316 -2.69537 -0.00029 ( -0.08975 4.00000) 10.82817 2.67433 1.89353 -0.00389 -2.65041 0.00015 ( -0.08958 4.00000) 10.78818 2.67433 6.94843 -0.00395 -2.65070 -0.00023 ( -0.08958 4.00000) 10.79215 6.24009 4.42750 0.00328 -2.69538 0.00046 ( -0.08975 4.00000) 10.82420 9.80586 9.48240 0.00307 -2.69540 -0.00020 ( -0.08975 4.00000) 9.28415 5.34865 1.89353 -0.00370 -2.65025 0.00020 ( -0.08958 4.00000) 9.24415 5.34865 6.94843 -0.00385 -2.65065 0.00003 ( -0.08958 4.00000) 9.24813 8.91441 4.42750 0.00333 -2.69542 0.00025 ( -0.08975 4.00000) 9.28017 7.13154 9.48240 0.00328 -2.69549 -0.00032 ( -0.08975 4.00000) 10.82817 8.02298 1.89353 -0.00380 -2.65024 0.00024 ( -0.08958 4.00000) 10.78818 8.02298 6.94843 -0.00392 -2.65059 -0.00011 ( -0.08958 4.00000) ----------------------------------------------------------------------------------------- total drift (improves with k-points): 0.00134 0.14152 0.00442 -------------------------------------------------------------------------------------------------------- Linear response to external field, progress : Direction: 3 ----------------------------------------- Iteration 3( 1) --------------------------------------- POT+DIJ: cpu time 4.3604: real time 4.3651 HAMIL1: cpu time 7.0865: real time 7.0966 LRDIAG: cpu time 3.9352: real time 3.9387 LRDIIS: cpu time 16.5343: real time 16.5677 LRDIAG: cpu time 4.6423: real time 4.6459 -------------------------------------------- LOOP: cpu time 36.5588: real time 36.6141 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 = -23.41659183 --------------------------------------------------- free energy TOTEN = -23.41659183 eV energy without entropy = -23.41659183 ----------------------------------------- Iteration 3( 2) --------------------------------------- POT+DIJ: cpu time 3.9582: real time 3.9651 HAMIL1: cpu time 6.7678: real time 6.7801 LRDIAG: cpu time 4.3246: real time 4.3279 LRDIIS: cpu time 14.2336: real time 14.2563 LRDIAG: cpu time 4.5595: real time 4.5648 MIXING: cpu time 0.0494: real time 0.0495 -------------------------------------------- LOOP: cpu time 36.8109: real time 36.8650 Broyden mixing: rms(total) = 0.70082E+00 rms(broyden)= 0.70042E+00 rms(prec ) = 0.82269E+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 = -24.14096307 --------------------------------------------------- free energy TOTEN = -24.14096307 eV energy without entropy = -24.14096307 ----------------------------------------- Iteration 3( 3) --------------------------------------- POT+DIJ: cpu time 5.0668: real time 5.0733 HAMIL1: cpu time 7.6862: real time 7.6965 LRDIAG: cpu time 4.3920: real time 4.3978 LRDIIS: cpu time 14.9308: real time 14.9573 LRDIAG: cpu time 3.8295: real time 3.8336 MIXING: cpu time 0.0387: real time 0.0387 -------------------------------------------- LOOP: cpu time 39.3425: real time 39.4004 Broyden mixing: rms(total) = 0.41485E+00 rms(broyden)= 0.41483E+00 rms(prec ) = 0.48111E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3720 2.3720 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.43529759 -V(xc)+E(xc) XCENC = 0.25516058 PAW double counting = 1.95338969 -1.95101475 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -23.34033394 --------------------------------------------------- free energy TOTEN = -23.51809602 eV energy without entropy = -23.51809602 ----------------------------------------- Iteration 3( 4) --------------------------------------- POT+DIJ: cpu time 4.1386: real time 4.1453 HAMIL1: cpu time 6.5222: real time 6.5342 LRDIAG: cpu time 3.6682: real time 3.6729 LRDIIS: cpu time 14.7638: real time 14.7911 LRDIAG: cpu time 3.0609: real time 3.0642 MIXING: cpu time 0.0778: real time 0.0780 -------------------------------------------- LOOP: cpu time 35.8814: real time 35.9410 Broyden mixing: rms(total) = 0.62742E-01 rms(broyden)= 0.62738E-01 rms(prec ) = 0.71389E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1965 1.9968 2.3963 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.33703462 -V(xc)+E(xc) XCENC = 1.44190830 PAW double counting = 10.67388197 -10.65925021 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.55550509 --------------------------------------------------- free energy TOTEN = -23.43599965 eV energy without entropy = -23.43599965 ----------------------------------------- Iteration 3( 5) --------------------------------------- POT+DIJ: cpu time 4.5752: real time 4.5831 HAMIL1: cpu time 7.1881: real time 7.2010 LRDIAG: cpu time 4.9929: real time 4.9976 LRDIIS: cpu time 15.2883: real time 15.3159 LRDIAG: cpu time 3.3784: real time 3.3818 MIXING: cpu time 0.0366: real time 0.0367 -------------------------------------------- LOOP: cpu time 38.3686: real time 38.4290 Broyden mixing: rms(total) = 0.92080E-02 rms(broyden)= 0.92059E-02 rms(prec ) = 0.10201E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9998 1.4398 2.4398 2.1198 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41251739 -V(xc)+E(xc) XCENC = 1.56768860 PAW double counting = 10.74560877 -10.72885151 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.64093134 --------------------------------------------------- free energy TOTEN = -23.46900287 eV energy without entropy = -23.46900287 ----------------------------------------- Iteration 3( 6) --------------------------------------- POT+DIJ: cpu time 4.0723: real time 4.0789 HAMIL1: cpu time 6.1336: real time 6.1419 LRDIAG: cpu time 4.4201: real time 4.4225 LRDIIS: cpu time 15.5559: real time 15.5824 LRDIAG: cpu time 3.9832: real time 3.9871 MIXING: cpu time 0.0497: real time 0.0497 -------------------------------------------- LOOP: cpu time 37.4771: real time 37.5286 Broyden mixing: rms(total) = 0.37629E-02 rms(broyden)= 0.37620E-02 rms(prec ) = 0.40901E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8977 0.9924 2.4536 2.4536 1.6911 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42240073 -V(xc)+E(xc) XCENC = 1.58173523 PAW double counting = 10.53950631 -10.52275814 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65056371 --------------------------------------------------- free energy TOTEN = -23.47448104 eV energy without entropy = -23.47448104 ----------------------------------------- Iteration 3( 7) --------------------------------------- POT+DIJ: cpu time 4.9632: real time 4.9706 HAMIL1: cpu time 6.5004: real time 6.5135 LRDIAG: cpu time 4.1677: real time 4.1723 LRDIIS: cpu time 15.1148: real time 15.1396 LRDIAG: cpu time 4.1564: real time 4.1599 MIXING: cpu time 0.0361: real time 0.0363 -------------------------------------------- LOOP: cpu time 38.1583: real time 38.2146 Broyden mixing: rms(total) = 0.12997E-02 rms(broyden)= 0.12995E-02 rms(prec ) = 0.14965E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8897 2.7837 2.4172 1.9827 0.9690 1.2959 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42559706 -V(xc)+E(xc) XCENC = 1.58642826 PAW double counting = 10.41729648 -10.40060775 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65426897 --------------------------------------------------- free energy TOTEN = -23.47674905 eV energy without entropy = -23.47674905 ----------------------------------------- Iteration 3( 8) --------------------------------------- POT+DIJ: cpu time 4.9117: real time 4.9207 HAMIL1: cpu time 7.3458: real time 7.3595 LRDIAG: cpu time 3.0722: real time 3.0757 LRDIIS: cpu time 15.8628: real time 15.8907 LRDIAG: cpu time 3.3171: real time 3.3193 MIXING: cpu time 0.0366: real time 0.0367 -------------------------------------------- LOOP: cpu time 37.4728: real time 37.5315 Broyden mixing: rms(total) = 0.18813E-03 rms(broyden)= 0.18795E-03 rms(prec ) = 0.21527E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7869 2.8687 2.4538 1.9305 1.0405 1.0405 1.3871 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42994638 -V(xc)+E(xc) XCENC = 1.58974625 PAW double counting = 10.37067499 -10.35401286 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65431202 --------------------------------------------------- free energy TOTEN = -23.47785002 eV energy without entropy = -23.47785002 ----------------------------------------- Iteration 3( 9) --------------------------------------- POT+DIJ: cpu time 3.4745: real time 3.4802 HAMIL1: cpu time 6.4971: real time 6.5107 LRDIAG: cpu time 3.6745: real time 3.6786 LRDIIS: cpu time 16.1809: real time 16.2129 LRDIAG: cpu time 3.8439: real time 3.8472 MIXING: cpu time 0.0588: real time 0.0588 -------------------------------------------- LOOP: cpu time 36.7246: real time 36.7873 Broyden mixing: rms(total) = 0.94760E-04 rms(broyden)= 0.94741E-04 rms(prec ) = 0.10288E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8027 2.8535 2.4016 2.2209 1.8455 1.2735 1.0789 0.9448 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42961268 -V(xc)+E(xc) XCENC = 1.58973584 PAW double counting = 10.36686407 -10.35020006 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65471795 --------------------------------------------------- free energy TOTEN = -23.47793078 eV energy without entropy = -23.47793078 ----------------------------------------- Iteration 3( 10) --------------------------------------- POT+DIJ: cpu time 4.8727: real time 4.8819 HAMIL1: cpu time 6.7272: real time 6.7388 LRDIAG: cpu time 3.6473: real time 3.6523 LRDIIS: cpu time 16.2975: real time 16.3247 LRDIAG: cpu time 3.4201: real time 3.4235 MIXING: cpu time 0.0509: real time 0.0510 -------------------------------------------- LOOP: cpu time 38.0207: real time 38.0810 Broyden mixing: rms(total) = 0.27521E-04 rms(broyden)= 0.27514E-04 rms(prec ) = 0.32210E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8049 2.9566 2.5495 2.3563 2.0274 1.2862 1.2862 0.9886 0.9886 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42975833 -V(xc)+E(xc) XCENC = 1.58979389 PAW double counting = 10.36977412 -10.35310666 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65464148 --------------------------------------------------- free energy TOTEN = -23.47793846 eV energy without entropy = -23.47793846 ----------------------------------------- Iteration 3( 11) --------------------------------------- POT+DIJ: cpu time 4.8605: real time 4.8681 HAMIL1: cpu time 6.8907: real time 6.9031 LRDIAG: cpu time 4.0384: real time 4.0431 LRDIIS: cpu time 17.1425: real time 17.1726 LRDIAG: cpu time 3.0414: real time 3.0442 MIXING: cpu time 0.0312: real time 0.0312 -------------------------------------------- LOOP: cpu time 39.0325: real time 39.0938 Broyden mixing: rms(total) = 0.15699E-04 rms(broyden)= 0.15698E-04 rms(prec ) = 0.19158E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7161 2.9402 2.6566 2.4261 1.9768 1.3894 1.2442 1.0641 0.9758 0.7721 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42968349 -V(xc)+E(xc) XCENC = 1.58978095 PAW double counting = 10.37023121 -10.35356259 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65471260 --------------------------------------------------- free energy TOTEN = -23.47794652 eV energy without entropy = -23.47794652 ----------------------------------------- Iteration 3( 12) --------------------------------------- POT+DIJ: cpu time 4.9011: real time 4.9078 HAMIL1: cpu time 6.9146: real time 6.9271 LRDIAG: cpu time 3.8050: real time 3.8103 LRDIIS: cpu time 18.0908: real time 18.1266 LRDIAG: cpu time 4.2241: real time 4.2363 MIXING: cpu time 0.0726: real time 0.0727 -------------------------------------------- LOOP: cpu time 41.5792: real time 41.6557 Broyden mixing: rms(total) = 0.43422E-05 rms(broyden)= 0.43412E-05 rms(prec ) = 0.50191E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7269 2.9811 2.6723 2.4455 2.0891 1.8496 1.3239 0.9981 0.9981 0.9555 0.9555 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42970631 -V(xc)+E(xc) XCENC = 1.58978407 PAW double counting = 10.37045111 -10.35378262 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65469145 --------------------------------------------------- free energy TOTEN = -23.47794520 eV energy without entropy = -23.47794520 ----------------------------------------- Iteration 3( 13) --------------------------------------- POT+DIJ: cpu time 4.5886: real time 4.5952 HAMIL1: cpu time 5.9593: real time 5.9690 LRDIAG: cpu time 3.9699: real time 3.9739 LRDIIS: cpu time 19.4140: real time 19.4416 LRDIAG: cpu time 3.3487: real time 3.3514 MIXING: cpu time 0.0694: real time 0.0696 -------------------------------------------- LOOP: cpu time 40.2798: real time 40.3335 Broyden mixing: rms(total) = 0.27397E-05 rms(broyden)= 0.27396E-05 rms(prec ) = 0.34076E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6995 3.0426 2.7537 2.4324 2.2732 1.9399 1.2790 1.2790 1.0081 1.0081 0.9459 0.7330 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42971298 -V(xc)+E(xc) XCENC = 1.58978677 PAW double counting = 10.37058108 -10.35391268 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65468771 --------------------------------------------------- free energy TOTEN = -23.47794551 eV energy without entropy = -23.47794551 ----------------------------------------- Iteration 3( 14) --------------------------------------- POT+DIJ: cpu time 4.0550: real time 4.0611 HAMIL1: cpu time 6.6261: real time 6.6379 LRDIAG: cpu time 3.3413: real time 3.3439 LRDIIS: cpu time 19.1986: real time 19.2313 LRDIAG: cpu time 2.8068: real time 2.8091 MIXING: cpu time 0.0971: real time 0.0973 -------------------------------------------- LOOP: cpu time 40.0684: real time 40.1276 Broyden mixing: rms(total) = 0.60498E-06 rms(broyden)= 0.60379E-06 rms(prec ) = 0.67410E-06 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6406 3.0367 2.7730 2.3883 2.3582 1.9491 1.2921 1.2921 1.0455 1.0455 0.9598 0.7872 0.7601 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42971419 -V(xc)+E(xc) XCENC = 1.58978641 PAW double counting = 10.37058869 -10.35392033 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65468605 --------------------------------------------------- free energy TOTEN = -23.47794546 eV energy without entropy = -23.47794546 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 3 : 0.000 -0.001 46.554 dielectric tensor component 3 : 0.000 -0.000 7.306 -------------------------------------------------------------------------------------------------------- FORLOC: cpu time 0.0156: real time 0.0155 FORNL : cpu time 5.7863: real time 5.7888 STRESS: cpu time 13.3089: real time 13.3333 FORCOR: cpu time 0.0371: real time 0.0371 OFIELD: cpu time 0.0094: real time 0.0094 FORLOC: cpu time 0.0156: real time 0.0156 FORNL : cpu time 5.8477: real time 5.8523 STRESS: cpu time 13.6117: real time 13.6385 FORCOR: cpu time 0.0359: real time 0.0360 OFIELD: cpu time 0.0038: real time 0.0038 FORNLD: cpu time 872.2117: real time 873.3062 PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst) ----------------------------------------------------------------------------- 43.50471 0.78694 -0.00165 ( 1.94601 0.04994 -0.00000) 0.78685 43.48443 -0.00194 ( 0.04994 1.94707 -0.00001) -0.00159 -0.00193-81.64801 ( -0.00000 -0.00001 -3.82678) PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2) ----------------------------------------------------------------------------- 0.52178 0.00944 -0.00002 0.00944 0.52153 -0.00002 -0.00002 -0.00002 -0.97925 POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic) ----------------------------------------------------------------------------------------- 1.53684 0.89144 2.52649 -0.01248 -0.00000 2.63016 ( 0.21286 4.00000) 1.55121 4.45721 7.58139 0.01243 0.00010 2.63021 ( 0.21286 4.00000) 12.34463 0.00000 10.10826 0.00031 0.00032 2.90933 ( 0.21280 4.00000) 0.00757 0.00000 5.05336 -0.00042 -0.00026 2.90929 ( 0.21280 4.00000) 12.34501 3.56576 2.52649 -0.01232 -0.00002 2.63018 ( 0.21286 4.00000) 0.00719 1.78289 7.58139 0.01244 -0.00004 2.63023 ( 0.21286 4.00000) 1.53645 2.67433 10.10826 0.00043 0.00034 2.90936 ( 0.21280 4.00000) 1.55160 2.67433 5.05336 -0.00042 -0.00028 2.90936 ( 0.21280 4.00000) 1.53684 6.24009 2.52649 -0.01242 -0.00008 2.63006 ( 0.21286 4.00000) 1.55121 9.80586 7.58139 0.01233 0.00004 2.63013 ( 0.21286 4.00000) 12.34463 5.34865 10.10826 0.00046 0.00028 2.90935 ( 0.21280 4.00000) 0.00757 5.34865 5.05336 -0.00046 -0.00028 2.90926 ( 0.21280 4.00000) 12.34501 8.91441 2.52649 -0.01243 -0.00005 2.63008 ( 0.21286 4.00000) 0.00719 7.13154 7.58139 0.01238 -0.00006 2.63021 ( 0.21286 4.00000) 1.53645 8.02298 10.10826 0.00042 0.00033 2.90938 ( 0.21280 4.00000) 1.55160 8.02298 5.05336 -0.00032 -0.00029 2.90918 ( 0.21280 4.00000) 4.62489 0.89144 2.52649 -0.01243 -0.00003 2.63018 ( 0.21286 4.00000) 4.63926 4.45721 7.58139 0.01241 -0.00006 2.63025 ( 0.21286 4.00000) 3.08048 0.00000 10.10826 0.00031 0.00035 2.90929 ( 0.21280 4.00000) 3.09562 0.00000 5.05336 -0.00039 -0.00021 2.90922 ( 0.21280 4.00000) 3.08086 3.56576 2.52649 -0.01246 0.00011 2.63017 ( 0.21286 4.00000) 3.09524 1.78289 7.58139 0.01244 -0.00004 2.63021 ( 0.21286 4.00000) 4.62450 2.67433 10.10826 0.00044 0.00035 2.90933 ( 0.21280 4.00000) 4.63965 2.67433 5.05336 -0.00043 -0.00019 2.90925 ( 0.21280 4.00000) 4.62489 6.24009 2.52649 -0.01245 -0.00004 2.63015 ( 0.21286 4.00000) 4.63926 9.80586 7.58139 0.01241 0.00006 2.63007 ( 0.21286 4.00000) 3.08048 5.34865 10.10826 0.00041 0.00027 2.90938 ( 0.21280 4.00000) 3.09562 5.34865 5.05336 -0.00049 -0.00031 2.90939 ( 0.21280 4.00000) 3.08086 8.91441 2.52649 -0.01245 -0.00012 2.63012 ( 0.21286 4.00000) 3.09524 7.13154 7.58139 0.01242 0.00004 2.63025 ( 0.21286 4.00000) 4.62450 8.02298 10.10826 0.00031 0.00027 2.90933 ( 0.21280 4.00000) 4.63965 8.02298 5.05336 -0.00042 -0.00034 2.90929 ( 0.21280 4.00000) 7.71294 0.89144 2.52649 -0.01244 -0.00016 2.63021 ( 0.21286 4.00000) 7.72731 4.45721 7.58139 0.01247 0.00007 2.63024 ( 0.21286 4.00000) 6.16853 0.00000 10.10826 0.00038 0.00030 2.90925 ( 0.21280 4.00000) 6.18367 0.00000 5.05336 -0.00031 -0.00024 2.90919 ( 0.21280 4.00000) 6.16891 3.56576 2.52649 -0.01246 0.00003 2.63016 ( 0.21286 4.00000) 6.18329 1.78289 7.58139 0.01237 0.00001 2.63010 ( 0.21286 4.00000) 7.71255 2.67433 10.10826 0.00039 0.00038 2.90934 ( 0.21280 4.00000) 7.72770 2.67433 5.05336 -0.00044 -0.00019 2.90924 ( 0.21280 4.00000) 7.71294 6.24009 2.52649 -0.01243 0.00005 2.63003 ( 0.21286 4.00000) 7.72731 9.80586 7.58139 0.01245 0.00005 2.63014 ( 0.21286 4.00000) 6.16853 5.34865 10.10826 0.00039 0.00024 2.90932 ( 0.21280 4.00000) 6.18367 5.34865 5.05336 -0.00041 -0.00038 2.90930 ( 0.21280 4.00000) 6.16891 8.91441 2.52649 -0.01242 -0.00013 2.63006 ( 0.21286 4.00000) 6.18329 7.13154 7.58139 0.01239 -0.00000 2.63020 ( 0.21286 4.00000) 7.71255 8.02298 10.10826 0.00043 0.00028 2.90935 ( 0.21280 4.00000) 7.72770 8.02298 5.05336 -0.00036 -0.00027 2.90929 ( 0.21280 4.00000) 10.80099 0.89144 2.52649 -0.01236 -0.00009 2.63022 ( 0.21286 4.00000) 10.81536 4.45721 7.58139 0.01240 0.00004 2.63018 ( 0.21286 4.00000) 9.25658 0.00000 10.10826 0.00035 0.00032 2.90934 ( 0.21280 4.00000) 9.27172 0.00000 5.05336 -0.00042 -0.00026 2.90931 ( 0.21280 4.00000) 9.25696 3.56576 2.52649 -0.01239 0.00005 2.63024 ( 0.21286 4.00000) 9.27134 1.78289 7.58139 0.01240 0.00001 2.63010 ( 0.21286 4.00000) 10.80060 2.67433 10.10826 0.00046 0.00034 2.90934 ( 0.21280 4.00000) 10.81575 2.67433 5.05336 -0.00040 -0.00026 2.90929 ( 0.21280 4.00000) 10.80099 6.24009 2.52649 -0.01243 -0.00007 2.63005 ( 0.21286 4.00000) 10.81536 9.80586 7.58139 0.01252 0.00003 2.63023 ( 0.21286 4.00000) 9.25658 5.34865 10.10826 0.00049 0.00029 2.90938 ( 0.21280 4.00000) 9.27172 5.34865 5.05336 -0.00038 -0.00034 2.90934 ( 0.21280 4.00000) 9.25696 8.91441 2.52649 -0.01246 -0.00001 2.63012 ( 0.21286 4.00000) 9.27134 7.13154 7.58139 0.01243 0.00001 2.63020 ( 0.21286 4.00000) 10.80060 8.02298 10.10826 0.00035 0.00026 2.90934 ( 0.21280 4.00000) 10.81575 8.02298 5.05336 -0.00034 -0.00026 2.90926 ( 0.21280 4.00000) 1.52800 0.89144 4.42750 -0.00493 0.00032 -2.73324 ( -0.08975 4.00000) 1.56005 4.45721 9.48240 0.00484 -0.00012 -2.73311 ( -0.08975 4.00000) 0.02000 0.00000 1.89353 -0.00666 0.00010 -2.80276 ( -0.08958 4.00000) 12.33220 0.00000 6.94843 0.00645 0.00018 -2.80289 ( -0.08958 4.00000) 12.33618 3.56576 4.42750 -0.00485 0.00023 -2.73329 ( -0.08975 4.00000) 0.01602 1.78289 9.48240 0.00494 -0.00033 -2.73326 ( -0.08975 4.00000) 1.56402 2.67433 1.89353 -0.00661 0.00009 -2.80295 ( -0.08958 4.00000) 1.52403 2.67433 6.94843 0.00644 0.00012 -2.80277 ( -0.08958 4.00000) 1.52800 6.24009 4.42750 -0.00489 0.00011 -2.73327 ( -0.08975 4.00000) 1.56005 9.80586 9.48240 0.00492 -0.00031 -2.73307 ( -0.08975 4.00000) 0.02000 5.34865 1.89353 -0.00652 0.00013 -2.80283 ( -0.08958 4.00000) 12.33220 5.34865 6.94843 0.00650 0.00014 -2.80278 ( -0.08958 4.00000) 12.33618 8.91441 4.42750 -0.00505 0.00020 -2.73313 ( -0.08975 4.00000) 0.01602 7.13154 9.48240 0.00497 -0.00013 -2.73306 ( -0.08975 4.00000) 1.56402 8.02298 1.89353 -0.00644 0.00006 -2.80283 ( -0.08958 4.00000) 1.52403 8.02298 6.94843 0.00668 0.00002 -2.80285 ( -0.08958 4.00000) 4.61605 0.89144 4.42750 -0.00490 0.00015 -2.73327 ( -0.08975 4.00000) 4.64810 4.45721 9.48240 0.00484 -0.00028 -2.73315 ( -0.08975 4.00000) 3.10805 0.00000 1.89353 -0.00653 -0.00002 -2.80287 ( -0.08958 4.00000) 3.06805 0.00000 6.94843 0.00656 0.00025 -2.80294 ( -0.08958 4.00000) 3.07203 3.56576 4.42750 -0.00492 0.00026 -2.73321 ( -0.08975 4.00000) 3.10407 1.78289 9.48240 0.00493 -0.00046 -2.73319 ( -0.08975 4.00000) 4.65207 2.67433 1.89353 -0.00656 0.00004 -2.80295 ( -0.08958 4.00000) 4.61208 2.67433 6.94843 0.00638 0.00027 -2.80273 ( -0.08958 4.00000) 4.61605 6.24009 4.42750 -0.00493 0.00032 -2.73319 ( -0.08975 4.00000) 4.64810 9.80586 9.48240 0.00497 -0.00026 -2.73319 ( -0.08975 4.00000) 3.10805 5.34865 1.89353 -0.00656 -0.00008 -2.80276 ( -0.08958 4.00000) 3.06805 5.34865 6.94843 0.00634 0.00013 -2.80278 ( -0.08958 4.00000) 3.07203 8.91441 4.42750 -0.00492 0.00019 -2.73327 ( -0.08975 4.00000) 3.10407 7.13154 9.48240 0.00505 -0.00010 -2.73311 ( -0.08975 4.00000) 4.65207 8.02298 1.89353 -0.00656 -0.00003 -2.80298 ( -0.08958 4.00000) 4.61208 8.02298 6.94843 0.00647 0.00002 -2.80288 ( -0.08958 4.00000) 7.70410 0.89144 4.42750 -0.00503 0.00003 -2.73331 ( -0.08975 4.00000) 7.73615 4.45721 9.48240 0.00481 -0.00022 -2.73312 ( -0.08975 4.00000) 6.19610 0.00000 1.89353 -0.00657 0.00016 -2.80293 ( -0.08958 4.00000) 6.15610 0.00000 6.94843 0.00668 0.00006 -2.80290 ( -0.08958 4.00000) 6.16008 3.56576 4.42750 -0.00503 0.00031 -2.73299 ( -0.08975 4.00000) 6.19212 1.78289 9.48240 0.00488 -0.00019 -2.73316 ( -0.08975 4.00000) 7.74012 2.67433 1.89353 -0.00649 0.00019 -2.80280 ( -0.08958 4.00000) 7.70013 2.67433 6.94843 0.00669 0.00014 -2.80296 ( -0.08958 4.00000) 7.70410 6.24009 4.42750 -0.00493 0.00044 -2.73327 ( -0.08975 4.00000) 7.73615 9.80586 9.48240 0.00502 -0.00015 -2.73311 ( -0.08975 4.00000) 6.19610 5.34865 1.89353 -0.00665 -0.00005 -2.80271 ( -0.08958 4.00000) 6.15610 5.34865 6.94843 0.00643 0.00023 -2.80279 ( -0.08958 4.00000) 6.16008 8.91441 4.42750 -0.00503 0.00021 -2.73329 ( -0.08975 4.00000) 6.19212 7.13154 9.48240 0.00500 -0.00020 -2.73326 ( -0.08975 4.00000) 7.74012 8.02298 1.89353 -0.00653 0.00001 -2.80298 ( -0.08958 4.00000) 7.70013 8.02298 6.94843 0.00651 0.00018 -2.80284 ( -0.08958 4.00000) 10.79215 0.89144 4.42750 -0.00499 0.00023 -2.73325 ( -0.08975 4.00000) 10.82420 4.45721 9.48240 0.00485 -0.00007 -2.73323 ( -0.08975 4.00000) 9.28415 0.00000 1.89353 -0.00669 -0.00006 -2.80274 ( -0.08958 4.00000) 9.24415 0.00000 6.94843 0.00641 0.00018 -2.80298 ( -0.08958 4.00000) 9.24813 3.56576 4.42750 -0.00475 0.00025 -2.73314 ( -0.08975 4.00000) 9.28017 1.78289 9.48240 0.00494 -0.00033 -2.73315 ( -0.08975 4.00000) 10.82817 2.67433 1.89353 -0.00655 0.00001 -2.80299 ( -0.08958 4.00000) 10.78818 2.67433 6.94843 0.00664 0.00019 -2.80288 ( -0.08958 4.00000) 10.79215 6.24009 4.42750 -0.00483 0.00020 -2.73300 ( -0.08975 4.00000) 10.82420 9.80586 9.48240 0.00502 -0.00020 -2.73309 ( -0.08975 4.00000) 9.28415 5.34865 1.89353 -0.00639 -0.00005 -2.80286 ( -0.08958 4.00000) 9.24415 5.34865 6.94843 0.00634 0.00011 -2.80276 ( -0.08958 4.00000) 9.24813 8.91441 4.42750 -0.00502 0.00026 -2.73309 ( -0.08975 4.00000) 9.28017 7.13154 9.48240 0.00507 -0.00022 -2.73310 ( -0.08975 4.00000) 10.82817 8.02298 1.89353 -0.00657 0.00002 -2.80284 ( -0.08958 4.00000) 10.78818 8.02298 6.94843 0.00650 0.00018 -2.80271 ( -0.08958 4.00000) ----------------------------------------------------------------------------------------- total drift (improves with k-points): -0.00109 0.00336 0.11021 -------------------------------------------------------------------------------------------------------- MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT) ------------------------------------------------------ 7.014582 -0.027613 0.000016 -0.027632 7.005279 -0.000071 0.000004 -0.000067 7.306158 ------------------------------------------------------ -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT) ------------------------------------------------------ 7.014582 -0.027613 0.000016 -0.027632 7.005279 -0.000071 0.000004 -0.000067 7.306158 ------------------------------------------------------ PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst) XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------- x -0.00052 0.00064 0.00095 0.00246 0.54837 48.66113 y -0.00040 -0.00026 0.00089 -0.00007 48.57912 0.54720 z 43.50471 43.48443 -81.64801 0.78685 -0.00193 -0.00165 PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2) XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------- x -0.00001 0.00001 0.00001 0.00003 0.00658 0.58362 y -0.00000 -0.00000 0.00001 -0.00000 0.58264 0.00656 z 0.52178 0.52153 -0.97925 0.00944 -0.00002 -0.00002 BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output) --------------------------------------------------------------------------------- ion 1 1 2.67336 -0.00012 0.01510 2 -0.00009 2.67036 0.00002 3 -0.01247 -0.00003 2.62930 ion 2 1 2.67342 -0.00009 -0.01513 2 -0.00008 2.67037 -0.00004 3 0.01244 0.00007 2.62935 ion 3 1 2.68036 0.00075 0.00102 2 0.00078 2.67780 -0.00004 3 0.00032 0.00029 2.90847 ion 4 1 2.68029 0.00077 -0.00095 2 0.00069 2.67784 0.00007 3 -0.00041 -0.00028 2.90843 ion 5 1 2.67342 -0.00008 0.01516 2 -0.00010 2.67031 0.00004 3 -0.01231 -0.00004 2.62932 ion 6 1 2.67344 -0.00012 -0.01518 2 -0.00010 2.67028 -0.00006 3 0.01245 -0.00007 2.62937 ion 7 1 2.68037 0.00079 0.00099 2 0.00074 2.67783 -0.00014 3 0.00044 0.00032 2.90850 ion 8 1 2.68032 0.00075 -0.00096 2 0.00081 2.67778 -0.00001 3 -0.00041 -0.00031 2.90849 ion 9 1 2.67345 -0.00005 0.01516 2 -0.00005 2.67034 -0.00001 3 -0.01241 -0.00011 2.62920 ion 10 1 2.67336 -0.00009 -0.01507 2 -0.00007 2.67034 -0.00007 3 0.01234 0.00002 2.62927 ion 11 1 2.68037 0.00085 0.00093 2 0.00073 2.67781 -0.00009 3 0.00047 0.00026 2.90849 ion 12 1 2.68034 0.00076 -0.00100 2 0.00081 2.67788 0.00001 3 -0.00045 -0.00030 2.90840 ion 13 1 2.67332 -0.00010 0.01517 2 -0.00020 2.67035 -0.00002 3 -0.01242 -0.00008 2.62922 ion 14 1 2.67344 -0.00013 -0.01509 2 -0.00012 2.67029 -0.00001 3 0.01239 -0.00008 2.62935 ion 15 1 2.68032 0.00073 0.00099 2 0.00078 2.67775 -0.00010 3 0.00043 0.00030 2.90852 ion 16 1 2.68035 0.00073 -0.00098 2 0.00080 2.67782 0.00001 3 -0.00031 -0.00032 2.90831 ion 17 1 2.67336 -0.00009 0.01507 2 -0.00012 2.67029 0.00000 3 -0.01242 -0.00005 2.62931 ion 18 1 2.67339 -0.00018 -0.01516 2 -0.00011 2.67029 -0.00002 3 0.01241 -0.00009 2.62939 ion 19 1 2.68038 0.00070 0.00100 2 0.00079 2.67784 -0.00006 3 0.00032 0.00032 2.90843 ion 20 1 2.68029 0.00077 -0.00092 2 0.00079 2.67787 0.00005 3 -0.00038 -0.00024 2.90836 ion 21 1 2.67332 -0.00006 0.01511 2 -0.00001 2.67035 0.00009 3 -0.01245 0.00009 2.62931 ion 22 1 2.67335 -0.00012 -0.01513 2 -0.00012 2.67029 -0.00003 3 0.01244 -0.00006 2.62935 ion 23 1 2.68032 0.00073 0.00101 2 0.00078 2.67783 -0.00007 3 0.00045 0.00033 2.90847 ion 24 1 2.68033 0.00083 -0.00097 2 0.00080 2.67782 -0.00006 3 -0.00042 -0.00021 2.90839 ion 25 1 2.67338 -0.00007 0.01509 2 -0.00004 2.67039 0.00010 3 -0.01244 -0.00006 2.62929 ion 26 1 2.67342 -0.00008 -0.01511 2 -0.00010 2.67035 -0.00004 3 0.01242 0.00004 2.62921 ion 27 1 2.68034 0.00081 0.00093 2 0.00071 2.67780 -0.00007 3 0.00042 0.00024 2.90851 ion 28 1 2.68029 0.00082 -0.00098 2 0.00078 2.67783 -0.00002 3 -0.00048 -0.00034 2.90853 ion 29 1 2.67341 -0.00006 0.01515 2 -0.00018 2.67027 -0.00008 3 -0.01245 -0.00015 2.62926 ion 30 1 2.67338 -0.00011 -0.01509 2 -0.00014 2.67034 -0.00003 3 0.01243 0.00002 2.62939 ion 31 1 2.68035 0.00084 0.00102 2 0.00079 2.67776 -0.00003 3 0.00032 0.00024 2.90846 ion 32 1 2.68030 0.00078 -0.00098 2 0.00076 2.67780 0.00006 3 -0.00041 -0.00036 2.90843 ion 33 1 2.67341 -0.00013 0.01510 2 -0.00009 2.67034 0.00001 3 -0.01243 -0.00019 2.62935 ion 34 1 2.67338 -0.00014 -0.01508 2 -0.00008 2.67034 -0.00000 3 0.01248 0.00004 2.62938 ion 35 1 2.68037 0.00070 0.00095 2 0.00076 2.67784 0.00001 3 0.00039 0.00028 2.90839 ion 36 1 2.68034 0.00071 -0.00095 2 0.00075 2.67790 0.00005 3 -0.00030 -0.00026 2.90833 ion 37 1 2.67332 -0.00009 0.01518 2 0.00001 2.67038 0.00004 3 -0.01245 0.00000 2.62930 ion 38 1 2.67339 -0.00006 -0.01515 2 -0.00012 2.67028 -0.00007 3 0.01238 -0.00002 2.62923 ion 39 1 2.68031 0.00073 0.00098 2 0.00077 2.67787 -0.00007 3 0.00039 0.00035 2.90848 ion 40 1 2.68033 0.00074 -0.00096 2 0.00083 2.67786 -0.00008 3 -0.00043 -0.00022 2.90838 ion 41 1 2.67337 -0.00010 0.01518 2 -0.00003 2.67045 -0.00001 3 -0.01243 0.00003 2.62917 ion 42 1 2.67340 -0.00006 -0.01509 2 -0.00009 2.67031 -0.00008 3 0.01246 0.00002 2.62928 ion 43 1 2.68033 0.00079 0.00097 2 0.00080 2.67782 -0.00014 3 0.00040 0.00022 2.90846 ion 44 1 2.68040 0.00081 -0.00095 2 0.00067 2.67777 -0.00006 3 -0.00040 -0.00041 2.90844 ion 45 1 2.67336 -0.00008 0.01512 2 -0.00008 2.67026 -0.00005 3 -0.01242 -0.00016 2.62920 ion 46 1 2.67335 -0.00013 -0.01512 2 -0.00016 2.67035 0.00005 3 0.01239 -0.00003 2.62934 ion 47 1 2.68041 0.00082 0.00099 2 0.00072 2.67770 -0.00010 3 0.00044 0.00025 2.90849 ion 48 1 2.68035 0.00082 -0.00099 2 0.00074 2.67780 0.00006 3 -0.00035 -0.00030 2.90843 ion 49 1 2.67338 -0.00013 0.01507 2 -0.00002 2.67031 -0.00002 3 -0.01235 -0.00011 2.62936 ion 50 1 2.67342 -0.00015 -0.01511 2 -0.00013 2.67033 -0.00000 3 0.01241 0.00002 2.62932 ion 51 1 2.68035 0.00072 0.00093 2 0.00078 2.67782 -0.00004 3 0.00036 0.00030 2.90847 ion 52 1 2.68028 0.00073 -0.00097 2 0.00077 2.67786 0.00003 3 -0.00041 -0.00028 2.90845 ion 53 1 2.67341 -0.00009 0.01520 2 -0.00019 2.67035 0.00007 3 -0.01238 0.00002 2.62938 ion 54 1 2.67339 -0.00013 -0.01508 2 -0.00010 2.67028 -0.00003 3 0.01241 -0.00002 2.62924 ion 55 1 2.68036 0.00080 0.00099 2 0.00077 2.67786 -0.00007 3 0.00046 0.00032 2.90848 ion 56 1 2.68031 0.00076 -0.00090 2 0.00077 2.67782 -0.00003 3 -0.00039 -0.00028 2.90843 ion 57 1 2.67345 -0.00003 0.01510 2 -0.00019 2.67035 0.00003 3 -0.01243 -0.00010 2.62919 ion 58 1 2.67336 -0.00008 -0.01506 2 -0.00015 2.67035 -0.00000 3 0.01253 0.00000 2.62937 ion 59 1 2.68033 0.00078 0.00099 2 0.00075 2.67782 -0.00010 3 0.00050 0.00027 2.90852 ion 60 1 2.68031 0.00078 -0.00099 2 0.00076 2.67781 -0.00002 3 -0.00037 -0.00036 2.90848 ion 61 1 2.67328 -0.00011 0.01506 2 -0.00004 2.67041 -0.00004 3 -0.01245 -0.00003 2.62926 ion 62 1 2.67340 -0.00012 -0.01512 2 -0.00010 2.67041 -0.00002 3 0.01244 -0.00002 2.62934 ion 63 1 2.68035 0.00075 0.00098 2 0.00074 2.67780 -0.00003 3 0.00036 0.00024 2.90847 ion 64 1 2.68034 0.00086 -0.00098 2 0.00069 2.67779 0.00001 3 -0.00033 -0.00029 2.90840 ion 65 1 -2.69910 0.00341 0.00760 2 0.00343 -2.69643 0.00037 3 -0.00492 0.00030 -2.73410 ion 66 1 -2.69907 0.00313 -0.00746 2 0.00324 -2.69653 -0.00023 3 0.00484 -0.00014 -2.73397 ion 67 1 -2.65483 -0.00389 -0.00834 2 -0.00402 -2.65150 0.00019 3 -0.00665 0.00007 -2.80362 ion 68 1 -2.65461 -0.00382 0.00851 2 -0.00387 -2.65171 -0.00013 3 0.00646 0.00015 -2.80375 ion 69 1 -2.69899 0.00325 0.00766 2 0.00324 -2.69657 0.00036 3 -0.00484 0.00021 -2.73416 ion 70 1 -2.69905 0.00319 -0.00752 2 0.00314 -2.69651 -0.00028 3 0.00494 -0.00036 -2.73412 ion 71 1 -2.65477 -0.00387 -0.00847 2 -0.00408 -2.65161 0.00008 3 -0.00661 0.00007 -2.80381 ion 72 1 -2.65456 -0.00390 0.00853 2 -0.00390 -2.65179 -0.00011 3 0.00645 0.00009 -2.80364 ion 73 1 -2.69900 0.00328 0.00753 2 0.00323 -2.69671 0.00033 3 -0.00489 0.00009 -2.73414 ion 74 1 -2.69909 0.00313 -0.00764 2 0.00315 -2.69654 -0.00035 3 0.00493 -0.00034 -2.73393 ion 75 1 -2.65486 -0.00392 -0.00849 2 -0.00376 -2.65141 0.00011 3 -0.00651 0.00010 -2.80369 ion 76 1 -2.65456 -0.00394 0.00844 2 -0.00386 -2.65173 -0.00004 3 0.00651 0.00011 -2.80365 ion 77 1 -2.69904 0.00331 0.00749 2 0.00336 -2.69658 0.00041 3 -0.00504 0.00018 -2.73399 ion 78 1 -2.69905 0.00309 -0.00758 2 0.00319 -2.69659 -0.00030 3 0.00498 -0.00015 -2.73392 ion 79 1 -2.65484 -0.00404 -0.00848 2 -0.00365 -2.65144 0.00018 3 -0.00643 0.00004 -2.80369 ion 80 1 -2.65452 -0.00399 0.00830 2 -0.00378 -2.65171 -0.00006 3 0.00669 -0.00001 -2.80371 ion 81 1 -2.69900 0.00330 0.00758 2 0.00327 -2.69652 0.00047 3 -0.00489 0.00012 -2.73413 ion 82 1 -2.69911 0.00316 -0.00752 2 0.00320 -2.69653 -0.00023 3 0.00485 -0.00030 -2.73401 ion 83 1 -2.65480 -0.00405 -0.00849 2 -0.00378 -2.65154 0.00020 3 -0.00652 -0.00004 -2.80373 ion 84 1 -2.65453 -0.00383 0.00843 2 -0.00395 -2.65177 -0.00022 3 0.00657 0.00022 -2.80381 ion 85 1 -2.69902 0.00333 0.00754 2 0.00333 -2.69649 0.00025 3 -0.00491 0.00024 -2.73407 ion 86 1 -2.69901 0.00327 -0.00754 2 0.00320 -2.69659 -0.00028 3 0.00493 -0.00049 -2.73405 ion 87 1 -2.65474 -0.00390 -0.00839 2 -0.00399 -2.65162 0.00016 3 -0.00655 0.00002 -2.80381 ion 88 1 -2.65453 -0.00379 0.00842 2 -0.00391 -2.65184 -0.00021 3 0.00639 0.00024 -2.80360 ion 89 1 -2.69908 0.00332 0.00741 2 0.00316 -2.69654 0.00036 3 -0.00492 0.00029 -2.73405 ion 90 1 -2.69913 0.00311 -0.00761 2 0.00311 -2.69655 -0.00028 3 0.00497 -0.00028 -2.73405 ion 91 1 -2.65486 -0.00373 -0.00846 2 -0.00403 -2.65143 0.00027 3 -0.00655 -0.00011 -2.80362 ion 92 1 -2.65451 -0.00391 0.00836 2 -0.00394 -2.65169 -0.00015 3 0.00635 0.00011 -2.80364 ion 93 1 -2.69894 0.00331 0.00739 2 0.00324 -2.69658 0.00030 3 -0.00491 0.00016 -2.73414 ion 94 1 -2.69907 0.00313 -0.00768 2 0.00312 -2.69654 -0.00033 3 0.00506 -0.00013 -2.73397 ion 95 1 -2.65481 -0.00389 -0.00842 2 -0.00386 -2.65148 0.00010 3 -0.00656 -0.00005 -2.80384 ion 96 1 -2.65452 -0.00392 0.00830 2 -0.00386 -2.65164 -0.00005 3 0.00648 -0.00001 -2.80374 ion 97 1 -2.69896 0.00328 0.00759 2 0.00316 -2.69645 0.00037 3 -0.00502 0.00000 -2.73417 ion 98 1 -2.69898 0.00320 -0.00753 2 0.00315 -2.69647 -0.00011 3 0.00482 -0.00025 -2.73398 ion 99 1 -2.65490 -0.00399 -0.00840 2 -0.00378 -2.65157 -0.00006 3 -0.00656 0.00014 -2.80379 ion 100 1 -2.65458 -0.00396 0.00845 2 -0.00381 -2.65174 -0.00012 3 0.00669 0.00003 -2.80376 ion 101 1 -2.69904 0.00311 0.00754 2 0.00335 -2.69643 0.00040 3 -0.00502 0.00028 -2.73385 ion 102 1 -2.69905 0.00320 -0.00761 2 0.00319 -2.69644 -0.00030 3 0.00489 -0.00022 -2.73402 ion 103 1 -2.65483 -0.00400 -0.00849 2 -0.00373 -2.65157 0.00010 3 -0.00648 0.00017 -2.80366 ion 104 1 -2.65459 -0.00389 0.00846 2 -0.00390 -2.65175 -0.00022 3 0.00670 0.00011 -2.80382 ion 105 1 -2.69910 0.00321 0.00753 2 0.00341 -2.69648 0.00034 3 -0.00492 0.00041 -2.73413 ion 106 1 -2.69909 0.00321 -0.00753 2 0.00310 -2.69652 -0.00034 3 0.00502 -0.00018 -2.73397 ion 107 1 -2.65488 -0.00387 -0.00848 2 -0.00390 -2.65157 0.00028 3 -0.00665 -0.00008 -2.80357 ion 108 1 -2.65456 -0.00389 0.00840 2 -0.00391 -2.65172 -0.00008 3 0.00644 0.00020 -2.80365 ion 109 1 -2.69900 0.00336 0.00757 2 0.00329 -2.69648 0.00026 3 -0.00502 0.00019 -2.73415 ion 110 1 -2.69904 0.00318 -0.00748 2 0.00319 -2.69661 -0.00037 3 0.00500 -0.00023 -2.73412 ion 111 1 -2.65480 -0.00372 -0.00843 2 -0.00406 -2.65166 0.00036 3 -0.00652 -0.00002 -2.80384 ion 112 1 -2.65447 -0.00393 0.00848 2 -0.00385 -2.65173 -0.00019 3 0.00651 0.00015 -2.80370 ion 113 1 -2.69906 0.00338 0.00754 2 0.00321 -2.69645 0.00023 3 -0.00498 0.00021 -2.73411 ion 114 1 -2.69902 0.00310 -0.00753 2 0.00322 -2.69660 -0.00031 3 0.00486 -0.00009 -2.73409 ion 115 1 -2.65487 -0.00386 -0.00850 2 -0.00408 -2.65159 0.00022 3 -0.00668 -0.00009 -2.80360 ion 116 1 -2.65456 -0.00388 0.00858 2 -0.00386 -2.65176 -0.00014 3 0.00642 0.00016 -2.80384 ion 117 1 -2.69896 0.00321 0.00751 2 0.00317 -2.69658 0.00039 3 -0.00474 0.00023 -2.73400 ion 118 1 -2.69900 0.00311 -0.00758 2 0.00315 -2.69647 -0.00033 3 0.00495 -0.00036 -2.73401 ion 119 1 -2.65485 -0.00387 -0.00843 2 -0.00390 -2.65151 0.00011 3 -0.00654 -0.00001 -2.80385 ion 120 1 -2.65457 -0.00386 0.00831 2 -0.00396 -2.65181 -0.00027 3 0.00665 0.00017 -2.80374 ion 121 1 -2.69905 0.00325 0.00746 2 0.00327 -2.69648 0.00043 3 -0.00482 0.00017 -2.73386 ion 122 1 -2.69911 0.00319 -0.00754 2 0.00306 -2.69651 -0.00023 3 0.00502 -0.00023 -2.73395 ion 123 1 -2.65484 -0.00393 -0.00844 2 -0.00371 -2.65135 0.00017 3 -0.00638 -0.00008 -2.80372 ion 124 1 -2.65451 -0.00383 0.00839 2 -0.00386 -2.65175 -0.00000 3 0.00634 0.00008 -2.80362 ion 125 1 -2.69895 0.00331 0.00772 2 0.00332 -2.69653 0.00021 3 -0.00501 0.00024 -2.73395 ion 126 1 -2.69904 0.00325 -0.00751 2 0.00327 -2.69660 -0.00036 3 0.00508 -0.00025 -2.73396 ion 127 1 -2.65476 -0.00403 -0.00834 2 -0.00381 -2.65135 0.00021 3 -0.00656 -0.00000 -2.80370 ion 128 1 -2.65446 -0.00390 0.00846 2 -0.00393 -2.65170 -0.00014 3 0.00651 0.00016 -2.80357 -------------------------------------------------------------------------------------------------------- LOOP+: cpu time 11721.3925: real time 11740.7083 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): 11760.767 User time (sec): 11612.393 System time (sec): 148.374 Elapsed time (sec): 11780.487 Maximum memory used (kb): 11812076. Average memory used (kb): N/A Minor page faults: 24394837 Major page faults: 0 Voluntary context switches: 220632