vasp.6.4.2 20Jul23 (build Jun 11 2024 05:00:41) complex executed on LinuxNV date 2024.11.23 05:54:08 running 1 mpi-ranks, with 1 threads/rank, on 1 nodes distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups OpenACC runtime initialized ... 1 GPUs detected -------------------------------------------------------------------------------------------------------- INCAR: LWAVE = F LCHARG = F LELF = F LEPSILON = T LCALCEPS = F PREC = Accurate EDIFF = 1E-9 ISIF = 3 IBRION = -1 ISMEAR = 0 VOSKOWN = 1 ISYM = 0 LREAL = F POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 VRHFIN =Si: s2p2 LEXCH = PE EATOM = 103.0669 eV, 7.5752 Ry TITEL = PAW_PBE Si 05Jan2001 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 28.085; ZVAL = 4.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A) ENMAX = 245.345; ENMIN = 184.009 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 322.069 DEXC = 0.000 RMAX = 1.950 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.993 radius for radial grids RDEPT = 1.837 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -1785.8828 2.0000 2 0 0.50 -139.4969 2.0000 2 1 1.50 -95.5546 6.0000 3 0 0.50 -10.8127 2.0000 3 1 0.50 -4.0811 2.0000 3 2 1.50 -4.0817 0.0000 Description l E TYP RCUT TYP RCUT 0 -10.8127223 23 1.900 0 -7.6451159 23 1.900 1 -4.0811372 23 1.900 1 2.4879257 23 1.900 2 -4.0817478 7 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE C 08Apr2002 VRHFIN =C: s2p2 LEXCH = PE EATOM = 147.1560 eV, 10.8157 Ry TITEL = PAW_PBE C 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 12.011; ZVAL = 4.000 mass and valenz RCORE = 1.500 outmost cutoff radius RWIGS = 1.630; RWIGS = 0.863 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 644.873 DEXC = 0.000 RMAX = 1.529 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.501 radius for radial grids RDEPT = 1.300 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -273.3789 2.0000 2 0 0.50 -13.7508 2.0000 2 1 0.50 -5.2854 2.0000 3 2 1.50 -5.4423 0.0000 Description l E TYP RCUT TYP RCUT 0 -13.7508458 23 1.200 0 -8.2022199 23 1.200 1 -5.2854383 23 1.500 1 34.0145650 23 1.500 2 -5.4423304 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE C 08Apr2002 : energy of atom 2 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) POSCAR: some random comment to make VASP happy positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 VTST: version 4.1, (05/19/21) CHAIN: initializing optimizer OPT: Using VASP Dynamics algorithm CHAIN: Read ICHAIN 0 POSCAR: some random comment to make VASP happy positions in direct lattice No initial velocities read in -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.125 0.081 0.250- 67 1.89 83 1.89 71 1.89 65 1.90 4 3.08 20 3.08 19 3.08 3 3.08 13 3.09 29 3.09 21 3.09 5 3.09 17 3.09 49 3.09 8 3.12 7 3.12 2 0.125 0.415 0.750- 72 1.89 76 1.89 92 1.89 66 1.90 7 3.07 8 3.07 6 3.09 14 3.09 22 3.09 30 3.09 18 3.09 50 3.09 11 3.10 27 3.10 12 3.11 28 3.11 3 0.000 0.002 1.000- 70 1.89 74 1.89 122 1.89 67 1.90 6 3.07 1 3.08 49 3.08 15 3.09 63 3.09 51 3.09 19 3.09 55 3.09 7 3.09 58 3.10 10 3.10 13 3.12 4 0.000 0.002 0.500- 65 1.89 113 1.89 77 1.89 68 1.90 6 3.07 1 3.08 49 3.08 8 3.09 56 3.09 16 3.09 64 3.09 20 3.09 52 3.09 58 3.11 10 3.11 13 3.12 5 0.000 0.331 0.250- 71 1.89 119 1.89 75 1.89 69 1.90 8 3.08 56 3.08 55 3.08 7 3.08 9 3.09 57 3.09 49 3.09 1 3.09 53 3.09 21 3.09 12 3.12 11 3.12 6 0.000 0.165 0.750- 68 1.89 72 1.89 120 1.89 70 1.90 3 3.07 4 3.07 2 3.09 10 3.09 50 3.09 58 3.09 54 3.09 22 3.09 55 3.10 7 3.10 56 3.11 8 3.11 7 0.125 0.252 1.000- 66 1.89 70 1.89 86 1.89 71 1.90 2 3.07 5 3.08 21 3.08 11 3.09 27 3.09 23 3.09 55 3.09 3 3.09 19 3.09 22 3.10 6 3.10 1 3.12 8 0.125 0.252 0.500- 69 1.89 85 1.89 65 1.89 72 1.90 2 3.07 5 3.08 21 3.08 20 3.09 4 3.09 12 3.09 28 3.09 24 3.09 56 3.09 22 3.11 6 3.11 1 3.12 9 0.125 0.581 0.250- 75 1.89 91 1.89 79 1.89 73 1.90 12 3.08 28 3.08 27 3.08 11 3.08 21 3.09 5 3.09 13 3.09 29 3.09 25 3.09 57 3.09 16 3.12 15 3.12 10 0.125 0.915 0.750- 80 1.89 68 1.89 84 1.89 74 1.90 15 3.07 16 3.07 6 3.09 14 3.09 22 3.09 30 3.09 26 3.09 58 3.09 3 3.10 19 3.10 4 3.11 20 3.11 11 0.000 0.502 1.000- 78 1.89 66 1.89 114 1.89 75 1.90 14 3.07 9 3.08 57 3.08 15 3.09 55 3.09 7 3.09 63 3.09 59 3.09 27 3.09 2 3.10 50 3.10 5 3.12 12 0.000 0.502 0.500- 73 1.89 121 1.89 69 1.89 76 1.90 14 3.07 9 3.08 57 3.08 16 3.09 56 3.09 8 3.09 64 3.09 60 3.09 28 3.09 2 3.11 50 3.11 5 3.12 13 0.000 0.831 0.250- 79 1.89 127 1.89 67 1.89 77 1.90 16 3.08 64 3.08 63 3.08 15 3.08 1 3.09 49 3.09 9 3.09 57 3.09 29 3.09 61 3.09 4 3.12 3 3.12 14 0.000 0.665 0.750- 76 1.89 80 1.89 128 1.89 78 1.90 11 3.07 12 3.07 2 3.09 10 3.09 50 3.09 58 3.09 30 3.09 62 3.09 15 3.10 63 3.10 16 3.11 64 3.11 15 0.125 0.752 1.000- 74 1.89 78 1.89 94 1.89 79 1.90 10 3.07 13 3.08 29 3.08 19 3.09 3 3.09 27 3.09 11 3.09 31 3.09 63 3.09 14 3.10 30 3.10 9 3.12 16 0.125 0.752 0.500- 77 1.89 93 1.89 73 1.89 80 1.90 10 3.07 13 3.08 29 3.08 28 3.09 12 3.09 4 3.09 20 3.09 32 3.09 64 3.09 14 3.11 30 3.11 9 3.12 17 0.375 0.081 0.250- 83 1.89 99 1.89 87 1.89 81 1.90 20 3.08 36 3.08 35 3.08 19 3.08 29 3.09 45 3.09 37 3.09 21 3.09 1 3.09 33 3.09 24 3.12 23 3.12 18 0.375 0.415 0.750- 88 1.89 92 1.89 108 1.89 82 1.90 23 3.07 24 3.07 22 3.09 30 3.09 38 3.09 46 3.09 2 3.09 34 3.09 43 3.10 27 3.10 44 3.11 28 3.11 19 0.250 0.002 1.000- 86 1.89 74 1.89 90 1.89 83 1.90 22 3.07 17 3.08 1 3.08 15 3.09 31 3.09 3 3.09 35 3.09 7 3.09 23 3.09 10 3.10 26 3.10 29 3.12 20 0.250 0.002 0.500- 65 1.89 81 1.89 93 1.89 84 1.90 22 3.07 17 3.08 1 3.08 8 3.09 24 3.09 16 3.09 32 3.09 4 3.09 36 3.09 10 3.11 26 3.11 29 3.12 21 0.250 0.331 0.250- 71 1.89 87 1.89 91 1.89 85 1.90 8 3.08 24 3.08 23 3.08 7 3.08 9 3.09 25 3.09 17 3.09 1 3.09 5 3.09 37 3.09 28 3.12 27 3.12 22 0.250 0.165 0.750- 84 1.89 72 1.89 88 1.89 86 1.90 19 3.07 20 3.07 18 3.09 2 3.09 10 3.09 26 3.09 6 3.09 38 3.09 7 3.10 23 3.10 8 3.11 24 3.11 23 0.375 0.252 1.000- 82 1.89 86 1.89 102 1.89 87 1.90 18 3.07 21 3.08 37 3.08 27 3.09 43 3.09 39 3.09 7 3.09 35 3.09 19 3.09 22 3.10 38 3.10 17 3.12 24 0.375 0.252 0.500- 85 1.89 101 1.89 81 1.89 88 1.90 18 3.07 21 3.08 37 3.08 36 3.09 20 3.09 28 3.09 44 3.09 40 3.09 8 3.09 22 3.11 38 3.11 17 3.12 25 0.375 0.581 0.250- 91 1.89 107 1.89 95 1.89 89 1.90 28 3.08 44 3.08 43 3.08 27 3.08 37 3.09 21 3.09 29 3.09 45 3.09 41 3.09 9 3.09 32 3.12 31 3.12 26 0.375 0.915 0.750- 96 1.89 84 1.89 100 1.89 90 1.90 31 3.07 32 3.07 22 3.09 30 3.09 38 3.09 46 3.09 42 3.09 10 3.09 35 3.10 19 3.10 36 3.11 20 3.11 27 0.250 0.502 1.000- 94 1.89 82 1.89 66 1.89 91 1.90 30 3.07 25 3.08 9 3.08 23 3.09 7 3.09 15 3.09 31 3.09 11 3.09 43 3.09 18 3.10 2 3.10 21 3.12 28 0.250 0.502 0.500- 73 1.89 89 1.89 85 1.89 92 1.90 30 3.07 25 3.08 9 3.08 24 3.09 8 3.09 16 3.09 32 3.09 12 3.09 44 3.09 18 3.11 2 3.11 21 3.12 29 0.250 0.831 0.250- 79 1.89 95 1.89 83 1.89 93 1.90 16 3.08 32 3.08 31 3.08 15 3.08 1 3.09 17 3.09 9 3.09 25 3.09 13 3.09 45 3.09 20 3.12 19 3.12 30 0.250 0.665 0.750- 92 1.89 80 1.89 96 1.89 94 1.90 27 3.07 28 3.07 18 3.09 26 3.09 2 3.09 10 3.09 14 3.09 46 3.09 31 3.10 15 3.10 32 3.11 16 3.11 31 0.375 0.752 1.000- 90 1.89 94 1.89 110 1.89 95 1.90 26 3.07 29 3.08 45 3.08 35 3.09 19 3.09 43 3.09 27 3.09 15 3.09 47 3.09 46 3.10 30 3.10 25 3.12 32 0.375 0.752 0.500- 93 1.89 109 1.89 89 1.89 96 1.90 26 3.07 29 3.08 45 3.08 44 3.09 28 3.09 20 3.09 36 3.09 16 3.09 48 3.09 46 3.11 30 3.11 25 3.12 33 0.625 0.081 0.250- 99 1.89 115 1.89 103 1.89 97 1.90 36 3.08 52 3.08 51 3.08 35 3.08 45 3.09 61 3.09 53 3.09 37 3.09 17 3.09 49 3.09 40 3.12 39 3.12 34 0.625 0.415 0.750- 104 1.89 108 1.89 124 1.89 98 1.90 39 3.07 40 3.07 38 3.09 46 3.09 54 3.09 62 3.09 18 3.09 50 3.09 59 3.10 43 3.10 60 3.11 44 3.11 35 0.500 0.002 1.000- 102 1.89 90 1.89 106 1.89 99 1.90 38 3.07 33 3.08 17 3.08 31 3.09 47 3.09 19 3.09 51 3.09 23 3.09 39 3.09 26 3.10 42 3.10 45 3.12 36 0.500 0.002 0.500- 81 1.89 97 1.89 109 1.89 100 1.90 38 3.07 33 3.08 17 3.08 24 3.09 40 3.09 32 3.09 48 3.09 20 3.09 52 3.09 26 3.11 42 3.11 45 3.12 37 0.500 0.331 0.250- 87 1.89 103 1.89 107 1.89 101 1.90 24 3.08 40 3.08 39 3.08 23 3.08 25 3.09 41 3.09 33 3.09 17 3.09 21 3.09 53 3.09 44 3.12 43 3.12 38 0.500 0.165 0.750- 100 1.89 88 1.89 104 1.89 102 1.90 35 3.07 36 3.07 34 3.09 18 3.09 26 3.09 42 3.09 22 3.09 54 3.09 23 3.10 39 3.10 24 3.11 40 3.11 39 0.625 0.252 1.000- 98 1.89 102 1.89 118 1.89 103 1.90 34 3.07 37 3.08 53 3.08 43 3.09 59 3.09 55 3.09 23 3.09 51 3.09 35 3.09 38 3.10 54 3.10 33 3.12 40 0.625 0.252 0.500- 101 1.89 117 1.89 97 1.89 104 1.90 34 3.07 37 3.08 53 3.08 52 3.09 36 3.09 44 3.09 60 3.09 56 3.09 24 3.09 38 3.11 54 3.11 33 3.12 41 0.625 0.581 0.250- 107 1.89 123 1.89 111 1.89 105 1.90 44 3.08 60 3.08 59 3.08 43 3.08 53 3.09 37 3.09 45 3.09 61 3.09 57 3.09 25 3.09 48 3.12 47 3.12 42 0.625 0.915 0.750- 112 1.89 100 1.89 116 1.89 106 1.90 47 3.07 48 3.07 38 3.09 46 3.09 54 3.09 62 3.09 58 3.09 26 3.09 51 3.10 35 3.10 52 3.11 36 3.11 43 0.500 0.502 1.000- 110 1.89 98 1.89 82 1.89 107 1.90 46 3.07 41 3.08 25 3.08 39 3.09 23 3.09 31 3.09 47 3.09 27 3.09 59 3.09 34 3.10 18 3.10 37 3.12 44 0.500 0.502 0.500- 89 1.89 105 1.89 101 1.89 108 1.90 46 3.07 41 3.08 25 3.08 40 3.09 24 3.09 32 3.09 48 3.09 28 3.09 60 3.09 34 3.11 18 3.11 37 3.12 45 0.500 0.831 0.250- 95 1.89 111 1.89 99 1.89 109 1.90 32 3.08 48 3.08 47 3.08 31 3.08 17 3.09 33 3.09 25 3.09 41 3.09 29 3.09 61 3.09 36 3.12 35 3.12 46 0.500 0.665 0.750- 108 1.89 96 1.89 112 1.89 110 1.90 43 3.07 44 3.07 34 3.09 42 3.09 18 3.09 26 3.09 30 3.09 62 3.09 47 3.10 31 3.10 48 3.11 32 3.11 47 0.625 0.752 1.000- 106 1.89 110 1.89 126 1.89 111 1.90 42 3.07 45 3.08 61 3.08 51 3.09 35 3.09 59 3.09 43 3.09 31 3.09 63 3.09 62 3.10 46 3.10 41 3.12 48 0.625 0.752 0.500- 109 1.89 125 1.89 105 1.89 112 1.90 42 3.07 45 3.08 61 3.08 60 3.09 44 3.09 36 3.09 52 3.09 32 3.09 64 3.09 62 3.11 46 3.11 41 3.12 49 0.875 0.081 0.250- 67 1.89 115 1.89 119 1.89 113 1.90 4 3.08 52 3.08 51 3.08 3 3.08 13 3.09 61 3.09 53 3.09 5 3.09 1 3.09 33 3.09 56 3.12 55 3.12 50 0.875 0.415 0.750- 120 1.89 76 1.89 124 1.89 114 1.90 55 3.07 56 3.07 54 3.09 6 3.09 14 3.09 62 3.09 2 3.09 34 3.09 59 3.10 11 3.10 60 3.11 12 3.11 51 0.750 0.002 1.000- 118 1.89 106 1.89 122 1.89 115 1.90 54 3.07 49 3.08 33 3.08 47 3.09 63 3.09 3 3.09 35 3.09 55 3.09 39 3.09 58 3.10 42 3.10 61 3.12 52 0.750 0.002 0.500- 97 1.89 113 1.89 125 1.89 116 1.90 54 3.07 49 3.08 33 3.08 40 3.09 56 3.09 48 3.09 64 3.09 4 3.09 36 3.09 58 3.11 42 3.11 61 3.12 53 0.750 0.331 0.250- 103 1.89 119 1.89 123 1.89 117 1.90 40 3.08 56 3.08 55 3.08 39 3.08 41 3.09 57 3.09 49 3.09 33 3.09 37 3.09 5 3.09 60 3.12 59 3.12 54 0.750 0.165 0.750- 116 1.89 104 1.89 120 1.89 118 1.90 51 3.07 52 3.07 50 3.09 34 3.09 42 3.09 58 3.09 38 3.09 6 3.09 55 3.10 39 3.10 56 3.11 40 3.11 55 0.875 0.252 1.000- 114 1.89 70 1.89 118 1.89 119 1.90 50 3.07 5 3.08 53 3.08 11 3.09 59 3.09 39 3.09 7 3.09 3 3.09 51 3.09 54 3.10 6 3.10 49 3.12 56 0.875 0.252 0.500- 69 1.89 117 1.89 113 1.89 120 1.90 50 3.07 5 3.08 53 3.08 52 3.09 4 3.09 12 3.09 60 3.09 8 3.09 40 3.09 54 3.11 6 3.11 49 3.12 57 0.875 0.581 0.250- 75 1.89 123 1.89 127 1.89 121 1.90 12 3.08 60 3.08 59 3.08 11 3.08 53 3.09 5 3.09 13 3.09 61 3.09 9 3.09 41 3.09 64 3.12 63 3.12 58 0.875 0.915 0.750- 128 1.89 116 1.89 68 1.89 122 1.90 63 3.07 64 3.07 54 3.09 62 3.09 6 3.09 14 3.09 10 3.09 42 3.09 3 3.10 51 3.10 4 3.11 52 3.11 59 0.750 0.502 1.000- 126 1.89 114 1.89 98 1.89 123 1.90 62 3.07 57 3.08 41 3.08 55 3.09 39 3.09 47 3.09 63 3.09 43 3.09 11 3.09 34 3.10 50 3.10 53 3.12 60 0.750 0.502 0.500- 105 1.89 121 1.89 117 1.89 124 1.90 62 3.07 57 3.08 41 3.08 56 3.09 40 3.09 48 3.09 64 3.09 44 3.09 12 3.09 34 3.11 50 3.11 53 3.12 61 0.750 0.831 0.250- 111 1.89 127 1.89 115 1.89 125 1.90 48 3.08 64 3.08 63 3.08 47 3.08 33 3.09 49 3.09 41 3.09 57 3.09 13 3.09 45 3.09 52 3.12 51 3.12 62 0.750 0.665 0.750- 124 1.89 112 1.89 128 1.89 126 1.90 59 3.07 60 3.07 50 3.09 58 3.09 34 3.09 42 3.09 14 3.09 46 3.09 47 3.10 63 3.10 48 3.11 64 3.11 63 0.875 0.752 1.000- 122 1.89 78 1.89 126 1.89 127 1.90 58 3.07 13 3.08 61 3.08 3 3.09 51 3.09 59 3.09 11 3.09 15 3.09 47 3.09 14 3.10 62 3.10 57 3.12 64 0.875 0.752 0.500- 77 1.89 125 1.89 121 1.89 128 1.90 58 3.07 13 3.08 61 3.08 60 3.09 12 3.09 52 3.09 4 3.09 16 3.09 48 3.09 14 3.11 62 3.11 57 3.12 65 0.125 0.085 0.438- 4 1.89 20 1.89 8 1.89 1 1.90 66 0.125 0.418 0.938- 7 1.89 11 1.89 27 1.89 2 1.90 67 0.000 0.998 0.187- 1 1.89 49 1.89 13 1.89 3 1.90 68 0.000 0.998 0.687- 6 1.89 10 1.89 58 1.89 4 1.90 69 0.000 0.335 0.438- 8 1.89 56 1.89 12 1.89 5 1.90 70 0.000 0.168 0.938- 3 1.89 7 1.89 55 1.89 6 1.90 71 0.125 0.248 0.187- 5 1.89 21 1.89 1 1.89 7 1.90 72 0.125 0.248 0.687- 2 1.89 6 1.89 22 1.89 8 1.90 73 0.125 0.585 0.438- 12 1.89 28 1.89 16 1.89 9 1.90 74 0.125 0.918 0.938- 15 1.89 3 1.89 19 1.89 10 1.90 75 0.000 0.498 0.187- 9 1.89 57 1.89 5 1.89 11 1.90 76 0.000 0.498 0.687- 14 1.89 2 1.89 50 1.89 12 1.90 77 0.000 0.835 0.438- 16 1.89 64 1.89 4 1.89 13 1.90 78 0.000 0.668 0.938- 11 1.89 15 1.89 63 1.89 14 1.90 79 0.125 0.748 0.187- 13 1.89 29 1.89 9 1.89 15 1.90 80 0.125 0.748 0.687- 10 1.89 14 1.89 30 1.89 16 1.90 81 0.375 0.085 0.438- 20 1.89 36 1.89 24 1.89 17 1.90 82 0.375 0.418 0.938- 23 1.89 27 1.89 43 1.89 18 1.90 83 0.250 0.998 0.187- 1 1.89 17 1.89 29 1.89 19 1.90 84 0.250 0.998 0.687- 22 1.89 10 1.89 26 1.89 20 1.90 85 0.250 0.335 0.438- 8 1.89 24 1.89 28 1.89 21 1.90 86 0.250 0.168 0.938- 19 1.89 7 1.89 23 1.89 22 1.90 87 0.375 0.248 0.187- 21 1.89 37 1.89 17 1.89 23 1.90 88 0.375 0.248 0.687- 18 1.89 22 1.89 38 1.89 24 1.90 89 0.375 0.585 0.438- 28 1.89 44 1.89 32 1.89 25 1.90 90 0.375 0.918 0.938- 31 1.89 19 1.89 35 1.89 26 1.90 91 0.250 0.498 0.187- 9 1.89 25 1.89 21 1.89 27 1.90 92 0.250 0.498 0.687- 30 1.89 18 1.89 2 1.89 28 1.90 93 0.250 0.835 0.438- 16 1.89 32 1.89 20 1.89 29 1.90 94 0.250 0.668 0.938- 27 1.89 15 1.89 31 1.89 30 1.90 95 0.375 0.748 0.187- 29 1.89 45 1.89 25 1.89 31 1.90 96 0.375 0.748 0.687- 26 1.89 30 1.89 46 1.89 32 1.90 97 0.625 0.085 0.438- 36 1.89 52 1.89 40 1.89 33 1.90 98 0.625 0.418 0.938- 39 1.89 43 1.89 59 1.89 34 1.90 99 0.500 0.998 0.187- 17 1.89 33 1.89 45 1.89 35 1.90 100 0.500 0.998 0.687- 38 1.89 26 1.89 42 1.89 36 1.90 101 0.500 0.335 0.438- 24 1.89 40 1.89 44 1.89 37 1.90 102 0.500 0.168 0.938- 35 1.89 23 1.89 39 1.89 38 1.90 103 0.625 0.248 0.187- 37 1.89 53 1.89 33 1.89 39 1.90 104 0.625 0.248 0.687- 34 1.89 38 1.89 54 1.89 40 1.90 105 0.625 0.585 0.438- 44 1.89 60 1.89 48 1.89 41 1.90 106 0.625 0.918 0.938- 47 1.89 35 1.89 51 1.89 42 1.90 107 0.500 0.498 0.187- 25 1.89 41 1.89 37 1.89 43 1.90 108 0.500 0.498 0.687- 46 1.89 34 1.89 18 1.89 44 1.90 109 0.500 0.835 0.438- 32 1.89 48 1.89 36 1.89 45 1.90 110 0.500 0.668 0.938- 43 1.89 31 1.89 47 1.89 46 1.90 111 0.625 0.748 0.187- 45 1.89 61 1.89 41 1.89 47 1.90 112 0.625 0.748 0.687- 42 1.89 46 1.89 62 1.89 48 1.90 113 0.875 0.085 0.438- 4 1.89 52 1.89 56 1.89 49 1.90 114 0.875 0.418 0.938- 55 1.89 11 1.89 59 1.89 50 1.90 115 0.750 0.998 0.187- 33 1.89 49 1.89 61 1.89 51 1.90 116 0.750 0.998 0.687- 54 1.89 42 1.89 58 1.89 52 1.90 117 0.750 0.335 0.438- 40 1.89 56 1.89 60 1.89 53 1.90 118 0.750 0.168 0.938- 51 1.89 39 1.89 55 1.89 54 1.90 119 0.875 0.248 0.187- 5 1.89 53 1.89 49 1.89 55 1.90 120 0.875 0.248 0.687- 50 1.89 6 1.89 54 1.89 56 1.90 121 0.875 0.585 0.438- 12 1.89 60 1.89 64 1.89 57 1.90 122 0.875 0.918 0.938- 63 1.89 51 1.89 3 1.89 58 1.90 123 0.750 0.498 0.187- 41 1.89 57 1.89 53 1.89 59 1.90 124 0.750 0.498 0.687- 62 1.89 50 1.89 34 1.89 60 1.90 125 0.750 0.835 0.438- 48 1.89 64 1.89 52 1.89 61 1.90 126 0.750 0.668 0.938- 59 1.89 47 1.89 63 1.89 62 1.90 127 0.875 0.748 0.187- 13 1.89 61 1.89 57 1.89 63 1.90 128 0.875 0.748 0.687- 58 1.89 14 1.89 62 1.89 64 1.90 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1335.8603 direct lattice vectors reciprocal lattice vectors 12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000 0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000 0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925 length of vectors 12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925 position of ions in fractional coordinates (direct lattice) 0.125000000 0.081463800 0.249905000 0.125000000 0.414797000 0.749906000 0.000000000 0.001860000 0.999848000 0.000000000 0.001865120 0.499847000 0.000000000 0.331464000 0.249905000 0.000000000 0.164797000 0.749906000 0.125000000 0.251865000 0.999848000 0.125000000 0.251865000 0.499847000 0.125000000 0.581464000 0.249905000 0.125000000 0.914797000 0.749906000 0.000000000 0.501865000 0.999848000 0.000000000 0.501865000 0.499847000 0.000000000 0.831464000 0.249905000 0.000000000 0.664797000 0.749906000 0.125000000 0.751865000 0.999848000 0.125000000 0.751865000 0.499847000 0.375000000 0.081463800 0.249905000 0.375000000 0.414797000 0.749906000 0.250000000 0.001860000 0.999848000 0.250000000 0.001865120 0.499847000 0.250000000 0.331464000 0.249905000 0.250000000 0.164797000 0.749906000 0.375000000 0.251865000 0.999848000 0.375000000 0.251865000 0.499847000 0.375000000 0.581464000 0.249905000 0.375000000 0.914797000 0.749906000 0.250000000 0.501865000 0.999848000 0.250000000 0.501865000 0.499847000 0.250000000 0.831464000 0.249905000 0.250000000 0.664797000 0.749906000 0.375000000 0.751865000 0.999848000 0.375000000 0.751865000 0.499847000 0.625000000 0.081463800 0.249905000 0.625000000 0.414797000 0.749906000 0.500000000 0.001860000 0.999848000 0.500000000 0.001865120 0.499847000 0.500000000 0.331464000 0.249905000 0.500000000 0.164797000 0.749906000 0.625000000 0.251865000 0.999848000 0.625000000 0.251865000 0.499847000 0.625000000 0.581464000 0.249905000 0.625000000 0.914797000 0.749906000 0.500000000 0.501865000 0.999848000 0.500000000 0.501865000 0.499847000 0.500000000 0.831464000 0.249905000 0.500000000 0.664797000 0.749906000 0.625000000 0.751865000 0.999848000 0.625000000 0.751865000 0.499847000 0.875000000 0.081463800 0.249905000 0.875000000 0.414797000 0.749906000 0.750000000 0.001860000 0.999848000 0.750000000 0.001865120 0.499847000 0.750000000 0.331464000 0.249905000 0.750000000 0.164797000 0.749906000 0.875000000 0.251865000 0.999848000 0.875000000 0.251865000 0.499847000 0.875000000 0.581464000 0.249905000 0.875000000 0.914797000 0.749906000 0.750000000 0.501865000 0.999848000 0.750000000 0.501865000 0.499847000 0.750000000 0.831464000 0.249905000 0.750000000 0.664797000 0.749906000 0.875000000 0.751865000 0.999848000 0.875000000 0.751865000 0.499847000 0.125000000 0.085022400 0.437940000 0.125000000 0.418356000 0.937942000 0.000000000 0.998319000 0.187296000 0.000000000 0.998318840 0.687296000 0.000000000 0.335022000 0.437940000 0.000000000 0.168355000 0.937942000 0.125000000 0.248319000 0.187296000 0.125000000 0.248319000 0.687296000 0.125000000 0.585022000 0.437940000 0.125000000 0.918356000 0.937942000 0.000000000 0.498319000 0.187296000 0.000000000 0.498319000 0.687296000 0.000000000 0.835022000 0.437940000 0.000000000 0.668355000 0.937942000 0.125000000 0.748319000 0.187296000 0.125000000 0.748319000 0.687296000 0.375000000 0.085022400 0.437940000 0.375000000 0.418356000 0.937942000 0.250000000 0.998319000 0.187296000 0.250000000 0.998318840 0.687296000 0.250000000 0.335022000 0.437940000 0.250000000 0.168355000 0.937942000 0.375000000 0.248319000 0.187296000 0.375000000 0.248319000 0.687296000 0.375000000 0.585022000 0.437940000 0.375000000 0.918356000 0.937942000 0.250000000 0.498319000 0.187296000 0.250000000 0.498319000 0.687296000 0.250000000 0.835022000 0.437940000 0.250000000 0.668355000 0.937942000 0.375000000 0.748319000 0.187296000 0.375000000 0.748319000 0.687296000 0.625000000 0.085022400 0.437940000 0.625000000 0.418356000 0.937942000 0.500000000 0.998319000 0.187296000 0.500000000 0.998318840 0.687296000 0.500000000 0.335022000 0.437940000 0.500000000 0.168355000 0.937942000 0.625000000 0.248319000 0.187296000 0.625000000 0.248319000 0.687296000 0.625000000 0.585022000 0.437940000 0.625000000 0.918356000 0.937942000 0.500000000 0.498319000 0.187296000 0.500000000 0.498319000 0.687296000 0.500000000 0.835022000 0.437940000 0.500000000 0.668355000 0.937942000 0.625000000 0.748319000 0.187296000 0.625000000 0.748319000 0.687296000 0.875000000 0.085022400 0.437940000 0.875000000 0.418356000 0.937942000 0.750000000 0.998319000 0.187296000 0.750000000 0.998318840 0.687296000 0.750000000 0.335022000 0.437940000 0.750000000 0.168355000 0.937942000 0.875000000 0.248319000 0.187296000 0.875000000 0.248319000 0.687296000 0.875000000 0.585022000 0.437940000 0.875000000 0.918356000 0.937942000 0.750000000 0.498319000 0.187296000 0.750000000 0.498319000 0.687296000 0.750000000 0.835022000 0.437940000 0.750000000 0.668355000 0.937942000 0.875000000 0.748319000 0.187296000 0.875000000 0.748319000 0.687296000 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 ---------------------------------------------------------------------------------------- KPOINTS: some comment make VASP happy Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 3 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.026985746 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.031160511 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.032971308 0.000000000 0.000000000 0.333333333 Length of vectors 0.026985746 0.031160511 0.032971308 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 14 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 0.000000 0.000000 0.333333 2.000000 0.333333 0.000000 0.333333 2.000000 -0.333333 0.000000 0.333333 2.000000 0.000000 0.333333 0.333333 2.000000 0.000000 -0.333333 0.333333 2.000000 0.333333 0.333333 0.333333 2.000000 -0.333333 -0.333333 0.333333 2.000000 -0.333333 0.333333 -0.333333 2.000000 0.333333 -0.333333 -0.333333 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.026986 0.000000 0.000000 2.000000 0.000000 0.031161 0.000000 2.000000 0.026986 0.031161 0.000000 2.000000 -0.026986 0.031161 0.000000 2.000000 0.000000 0.000000 0.032971 2.000000 0.026986 0.000000 0.032971 2.000000 -0.026986 0.000000 0.032971 2.000000 0.000000 0.031161 0.032971 2.000000 0.000000 -0.031161 0.032971 2.000000 0.026986 0.031161 0.032971 2.000000 -0.026986 -0.031161 0.032971 2.000000 -0.026986 0.031161 -0.032971 2.000000 0.026986 -0.031161 -0.032971 2.000000 Subroutine IBZKPT_HF returns following result: ============================================== Found 27 k-points in 1st BZ the following 27 k-points will be used (e.g. in the exchange kernel) Following reciprocal coordinates: # in IRBZ 0.000000 0.000000 0.000000 0.03703704 1 t-inv F 0.333333 0.000000 0.000000 0.03703704 2 t-inv F 0.000000 0.333333 0.000000 0.03703704 3 t-inv F 0.333333 0.333333 0.000000 0.03703704 4 t-inv F -0.333333 0.333333 0.000000 0.03703704 5 t-inv F 0.000000 0.000000 0.333333 0.03703704 6 t-inv F 0.333333 0.000000 0.333333 0.03703704 7 t-inv F -0.333333 0.000000 0.333333 0.03703704 8 t-inv F 0.000000 0.333333 0.333333 0.03703704 9 t-inv F 0.000000 -0.333333 0.333333 0.03703704 10 t-inv F 0.333333 0.333333 0.333333 0.03703704 11 t-inv F -0.333333 -0.333333 0.333333 0.03703704 12 t-inv F -0.333333 0.333333 -0.333333 0.03703704 13 t-inv F 0.333333 -0.333333 -0.333333 0.03703704 14 t-inv F -0.333333 -0.000000 -0.000000 0.03703704 2 t-inv T -0.000000 -0.333333 -0.000000 0.03703704 3 t-inv T -0.333333 -0.333333 -0.000000 0.03703704 4 t-inv T 0.333333 -0.333333 -0.000000 0.03703704 5 t-inv T -0.000000 -0.000000 -0.333333 0.03703704 6 t-inv T -0.333333 -0.000000 -0.333333 0.03703704 7 t-inv T 0.333333 -0.000000 -0.333333 0.03703704 8 t-inv T -0.000000 -0.333333 -0.333333 0.03703704 9 t-inv T -0.000000 0.333333 -0.333333 0.03703704 10 t-inv T -0.333333 -0.333333 -0.333333 0.03703704 11 t-inv T 0.333333 0.333333 -0.333333 0.03703704 12 t-inv T 0.333333 -0.333333 0.333333 0.03703704 13 t-inv T -0.333333 0.333333 0.333333 0.03703704 14 t-inv T -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 14 k-points in BZ NKDIM = 14 number of bands NBANDS= 321 number of dos NEDOS = 301 number of ions NIONS = 128 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 411600 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 10500 dimension x,y,z NGX = 84 NGY = 70 NGZ = 70 dimension x,y,z NGXF= 168 NGYF= 140 NGZF= 140 support grid NGXF= 168 NGYF= 140 NGZF= 140 ions per type = 64 64 NGX,Y,Z is equivalent to a cutoff of 11.31, 10.88, 11.51 a.u. NGXF,Y,Z is equivalent to a cutoff of 22.61, 21.76, 23.02 a.u. SYSTEM = unknown system POSCAR = some random comment to make VASP happy Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 1 job : 0-new 1-cont 2-samecut ICHARG = 0 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 20.14 17.44 16.49*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps EDIFF = 0.1E-08 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 Ionic relaxation EDIFFG = 0.1E-07 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 3 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.349E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 28.09 12.01 Ionic Valenz ZVAL = 4.00 4.00 Atomic Wigner-Seitz radii RWIGS = -1.00 -1.00 virtual crystal weights VCA = 1.00 1.00 NELECT = 512.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 0; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.78E-12 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 10.44 70.43 Fermi-wavevector in a.u.,A,eV,Ry = 1.189171 2.247208 19.240389 1.414129 Thomas-Fermi vector in A = 2.325285 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= T determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 65 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1335.86 direct lattice vectors reciprocal lattice vectors 12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000 0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000 0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925 length of vectors 12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925 old parameters found on file WAVECAR: energy-cutoff : 400.00 volume of cell : 1325.19 direct lattice vectors reciprocal lattice vectors 12.319600105 0.000000000 0.000000000 0.081171466 0.000000000 0.000000000 0.000000000 10.669086456 0.000000000 0.000000000 0.093728737 0.000000000 0.000000000 0.000000000 10.082200050 0.000000000 0.000000000 0.099184701 length of vectors k-points in units of 2pi/SCALE and weight: some comment make VASP happy 0.00000000 0.00000000 0.00000000 0.037 0.02698575 0.00000000 0.00000000 0.074 0.00000000 0.03116051 0.00000000 0.074 0.02698575 0.03116051 0.00000000 0.074 -0.02698575 0.03116051 0.00000000 0.074 0.00000000 0.00000000 0.03297131 0.074 0.02698575 0.00000000 0.03297131 0.074 -0.02698575 0.00000000 0.03297131 0.074 0.00000000 0.03116051 0.03297131 0.074 0.00000000 -0.03116051 0.03297131 0.074 0.02698575 0.03116051 0.03297131 0.074 -0.02698575 -0.03116051 0.03297131 0.074 -0.02698575 0.03116051 -0.03297131 0.074 0.02698575 -0.03116051 -0.03297131 0.074 k-points in reciprocal lattice and weights: some comment make VASP happy 0.00000000 0.00000000 0.00000000 0.037 0.33333333 0.00000000 0.00000000 0.074 0.00000000 0.33333333 0.00000000 0.074 0.33333333 0.33333333 0.00000000 0.074 -0.33333333 0.33333333 0.00000000 0.074 0.00000000 0.00000000 0.33333333 0.074 0.33333333 0.00000000 0.33333333 0.074 -0.33333333 0.00000000 0.33333333 0.074 0.00000000 0.33333333 0.33333333 0.074 0.00000000 -0.33333333 0.33333333 0.074 0.33333333 0.33333333 0.33333333 0.074 -0.33333333 -0.33333333 0.33333333 0.074 -0.33333333 0.33333333 -0.33333333 0.074 0.33333333 -0.33333333 -0.33333333 0.074 position of ions in fractional coordinates (direct lattice) 0.12500000 0.08146380 0.24990500 0.12500000 0.41479700 0.74990600 0.00000000 0.00186000 0.99984800 0.00000000 0.00186512 0.49984700 0.00000000 0.33146400 0.24990500 0.00000000 0.16479700 0.74990600 0.12500000 0.25186500 0.99984800 0.12500000 0.25186500 0.49984700 0.12500000 0.58146400 0.24990500 0.12500000 0.91479700 0.74990600 0.00000000 0.50186500 0.99984800 0.00000000 0.50186500 0.49984700 0.00000000 0.83146400 0.24990500 0.00000000 0.66479700 0.74990600 0.12500000 0.75186500 0.99984800 0.12500000 0.75186500 0.49984700 0.37500000 0.08146380 0.24990500 0.37500000 0.41479700 0.74990600 0.25000000 0.00186000 0.99984800 0.25000000 0.00186512 0.49984700 0.25000000 0.33146400 0.24990500 0.25000000 0.16479700 0.74990600 0.37500000 0.25186500 0.99984800 0.37500000 0.25186500 0.49984700 0.37500000 0.58146400 0.24990500 0.37500000 0.91479700 0.74990600 0.25000000 0.50186500 0.99984800 0.25000000 0.50186500 0.49984700 0.25000000 0.83146400 0.24990500 0.25000000 0.66479700 0.74990600 0.37500000 0.75186500 0.99984800 0.37500000 0.75186500 0.49984700 0.62500000 0.08146380 0.24990500 0.62500000 0.41479700 0.74990600 0.50000000 0.00186000 0.99984800 0.50000000 0.00186512 0.49984700 0.50000000 0.33146400 0.24990500 0.50000000 0.16479700 0.74990600 0.62500000 0.25186500 0.99984800 0.62500000 0.25186500 0.49984700 0.62500000 0.58146400 0.24990500 0.62500000 0.91479700 0.74990600 0.50000000 0.50186500 0.99984800 0.50000000 0.50186500 0.49984700 0.50000000 0.83146400 0.24990500 0.50000000 0.66479700 0.74990600 0.62500000 0.75186500 0.99984800 0.62500000 0.75186500 0.49984700 0.87500000 0.08146380 0.24990500 0.87500000 0.41479700 0.74990600 0.75000000 0.00186000 0.99984800 0.75000000 0.00186512 0.49984700 0.75000000 0.33146400 0.24990500 0.75000000 0.16479700 0.74990600 0.87500000 0.25186500 0.99984800 0.87500000 0.25186500 0.49984700 0.87500000 0.58146400 0.24990500 0.87500000 0.91479700 0.74990600 0.75000000 0.50186500 0.99984800 0.75000000 0.50186500 0.49984700 0.75000000 0.83146400 0.24990500 0.75000000 0.66479700 0.74990600 0.87500000 0.75186500 0.99984800 0.87500000 0.75186500 0.49984700 0.12500000 0.08502240 0.43794000 0.12500000 0.41835600 0.93794200 0.00000000 0.99831900 0.18729600 0.00000000 0.99831884 0.68729600 0.00000000 0.33502200 0.43794000 0.00000000 0.16835500 0.93794200 0.12500000 0.24831900 0.18729600 0.12500000 0.24831900 0.68729600 0.12500000 0.58502200 0.43794000 0.12500000 0.91835600 0.93794200 0.00000000 0.49831900 0.18729600 0.00000000 0.49831900 0.68729600 0.00000000 0.83502200 0.43794000 0.00000000 0.66835500 0.93794200 0.12500000 0.74831900 0.18729600 0.12500000 0.74831900 0.68729600 0.37500000 0.08502240 0.43794000 0.37500000 0.41835600 0.93794200 0.25000000 0.99831900 0.18729600 0.25000000 0.99831884 0.68729600 0.25000000 0.33502200 0.43794000 0.25000000 0.16835500 0.93794200 0.37500000 0.24831900 0.18729600 0.37500000 0.24831900 0.68729600 0.37500000 0.58502200 0.43794000 0.37500000 0.91835600 0.93794200 0.25000000 0.49831900 0.18729600 0.25000000 0.49831900 0.68729600 0.25000000 0.83502200 0.43794000 0.25000000 0.66835500 0.93794200 0.37500000 0.74831900 0.18729600 0.37500000 0.74831900 0.68729600 0.62500000 0.08502240 0.43794000 0.62500000 0.41835600 0.93794200 0.50000000 0.99831900 0.18729600 0.50000000 0.99831884 0.68729600 0.50000000 0.33502200 0.43794000 0.50000000 0.16835500 0.93794200 0.62500000 0.24831900 0.18729600 0.62500000 0.24831900 0.68729600 0.62500000 0.58502200 0.43794000 0.62500000 0.91835600 0.93794200 0.50000000 0.49831900 0.18729600 0.50000000 0.49831900 0.68729600 0.50000000 0.83502200 0.43794000 0.50000000 0.66835500 0.93794200 0.62500000 0.74831900 0.18729600 0.62500000 0.74831900 0.68729600 0.87500000 0.08502240 0.43794000 0.87500000 0.41835600 0.93794200 0.75000000 0.99831900 0.18729600 0.75000000 0.99831884 0.68729600 0.75000000 0.33502200 0.43794000 0.75000000 0.16835500 0.93794200 0.87500000 0.24831900 0.18729600 0.87500000 0.24831900 0.68729600 0.87500000 0.58502200 0.43794000 0.87500000 0.91835600 0.93794200 0.75000000 0.49831900 0.18729600 0.75000000 0.49831900 0.68729600 0.75000000 0.83502200 0.43794000 0.75000000 0.66835500 0.93794200 0.87500000 0.74831900 0.18729600 0.87500000 0.74831900 0.68729600 position of ions in cartesian coordinates (Angst): 1.54402500 0.87144271 2.52648957 1.54402500 4.43720795 7.58139968 0.00000000 0.01989698 10.10826331 0.00000000 0.01995175 5.05335320 0.00000000 3.54576985 2.52648957 0.00000000 1.76288295 7.58139968 1.54402500 2.69427546 10.10826331 1.54402500 2.69427546 5.05335320 1.54402500 6.22009485 2.52648957 1.54402500 9.78585795 7.58139968 0.00000000 5.36860046 10.10826331 0.00000000 5.36860046 5.05335320 0.00000000 8.89441985 2.52648957 0.00000000 7.11153295 7.58139968 1.54402500 8.04292546 10.10826331 1.54402500 8.04292546 5.05335320 4.63207500 0.87144271 2.52648957 4.63207500 4.43720795 7.58139968 3.08805000 0.01989698 10.10826331 3.08805000 0.01995175 5.05335320 3.08805000 3.54576985 2.52648957 3.08805000 1.76288295 7.58139968 4.63207500 2.69427546 10.10826331 4.63207500 2.69427546 5.05335320 4.63207500 6.22009485 2.52648957 4.63207500 9.78585795 7.58139968 3.08805000 5.36860046 10.10826331 3.08805000 5.36860046 5.05335320 3.08805000 8.89441985 2.52648957 3.08805000 7.11153295 7.58139968 4.63207500 8.04292546 10.10826331 4.63207500 8.04292546 5.05335320 7.72012500 0.87144271 2.52648957 7.72012500 4.43720795 7.58139968 6.17610000 0.01989698 10.10826331 6.17610000 0.01995175 5.05335320 6.17610000 3.54576985 2.52648957 6.17610000 1.76288295 7.58139968 7.72012500 2.69427546 10.10826331 7.72012500 2.69427546 5.05335320 7.72012500 6.22009485 2.52648957 7.72012500 9.78585795 7.58139968 6.17610000 5.36860046 10.10826331 6.17610000 5.36860046 5.05335320 6.17610000 8.89441985 2.52648957 6.17610000 7.11153295 7.58139968 7.72012500 8.04292546 10.10826331 7.72012500 8.04292546 5.05335320 10.80817500 0.87144271 2.52648957 10.80817500 4.43720795 7.58139968 9.26415000 0.01989698 10.10826331 9.26415000 0.01995175 5.05335320 9.26415000 3.54576985 2.52648957 9.26415000 1.76288295 7.58139968 10.80817500 2.69427546 10.10826331 10.80817500 2.69427546 5.05335320 10.80817500 6.22009485 2.52648957 10.80817500 9.78585795 7.58139968 9.26415000 5.36860046 10.10826331 9.26415000 5.36860046 5.05335320 9.26415000 8.89441985 2.52648957 9.26415000 7.11153295 7.58139968 10.80817500 8.04292546 10.10826331 10.80817500 8.04292546 5.05335320 1.54402500 0.90951012 4.42748581 1.54402500 4.47527964 9.48240603 0.00000000 10.67931784 1.89352510 0.00000000 10.67931613 6.94842510 0.00000000 3.58383084 4.42748581 0.00000000 1.80094394 9.48240603 1.54402500 2.65634284 1.89352510 1.54402500 2.65634284 6.94842510 1.54402500 6.25815584 4.42748581 1.54402500 9.82392964 9.48240603 0.00000000 5.33066784 1.89352510 0.00000000 5.33066784 6.94842510 0.00000000 8.93248084 4.42748581 0.00000000 7.14959394 9.48240603 1.54402500 8.00499284 1.89352510 1.54402500 8.00499284 6.94842510 4.63207500 0.90951012 4.42748581 4.63207500 4.47527964 9.48240603 3.08805000 10.67931784 1.89352510 3.08805000 10.67931613 6.94842510 3.08805000 3.58383084 4.42748581 3.08805000 1.80094394 9.48240603 4.63207500 2.65634284 1.89352510 4.63207500 2.65634284 6.94842510 4.63207500 6.25815584 4.42748581 4.63207500 9.82392964 9.48240603 3.08805000 5.33066784 1.89352510 3.08805000 5.33066784 6.94842510 3.08805000 8.93248084 4.42748581 3.08805000 7.14959394 9.48240603 4.63207500 8.00499284 1.89352510 4.63207500 8.00499284 6.94842510 7.72012500 0.90951012 4.42748581 7.72012500 4.47527964 9.48240603 6.17610000 10.67931784 1.89352510 6.17610000 10.67931613 6.94842510 6.17610000 3.58383084 4.42748581 6.17610000 1.80094394 9.48240603 7.72012500 2.65634284 1.89352510 7.72012500 2.65634284 6.94842510 7.72012500 6.25815584 4.42748581 7.72012500 9.82392964 9.48240603 6.17610000 5.33066784 1.89352510 6.17610000 5.33066784 6.94842510 6.17610000 8.93248084 4.42748581 6.17610000 7.14959394 9.48240603 7.72012500 8.00499284 1.89352510 7.72012500 8.00499284 6.94842510 10.80817500 0.90951012 4.42748581 10.80817500 4.47527964 9.48240603 9.26415000 10.67931784 1.89352510 9.26415000 10.67931613 6.94842510 9.26415000 3.58383084 4.42748581 9.26415000 1.80094394 9.48240603 10.80817500 2.65634284 1.89352510 10.80817500 2.65634284 6.94842510 10.80817500 6.25815584 4.42748581 10.80817500 9.82392964 9.48240603 9.26415000 5.33066784 1.89352510 9.26415000 5.33066784 6.94842510 9.26415000 8.93248084 4.42748581 9.26415000 7.14959394 9.48240603 10.80817500 8.00499284 1.89352510 10.80817500 8.00499284 6.94842510 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 24247 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 24248 k-point 3 : 0.0000 0.3333 0.0000 plane waves: 24261 k-point 4 : 0.3333 0.3333 0.0000 plane waves: 24297 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 24297 k-point 6 : 0.0000 0.0000 0.3333 plane waves: 24299 k-point 7 : 0.3333 0.0000 0.3333 plane waves: 24272 k-point 8 : -0.3333 0.0000 0.3333 plane waves: 24272 k-point 9 : 0.0000 0.3333 0.3333 plane waves: 24251 k-point 10 : 0.0000-0.3333 0.3333 plane waves: 24251 k-point 11 : 0.3333 0.3333 0.3333 plane waves: 24258 k-point 12 : -0.3333-0.3333 0.3333 plane waves: 24258 k-point 13 : -0.3333 0.3333-0.3333 plane waves: 24258 k-point 14 : 0.3333-0.3333-0.3333 plane waves: 24258 maximum and minimum number of plane-waves per node : 24299 24247 maximum number of plane-waves: 24299 maximum index in each direction: IXMAX= 20 IYMAX= 17 IZMAX= 16 IXMIN= -20 IYMIN= -17 IZMIN= -16 serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 2261005. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 93308. kBytes fftplans : 113644. kBytes grid : 202836. kBytes one-center: 393. kBytes wavefun : 1820824. kBytes INWAV: cpu time 1.5027: real time 2.8731 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 10030 (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 0.0754: real time 0.0753 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.1177: real time 0.1179 SETDIJ: cpu time 0.0846: real time 0.0857 EDDAV: cpu time 34.4628: real time 34.5202 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 1.5960: real time 1.5959 MIXING: cpu time 0.0591: real time 0.0590 -------------------------------------------- LOOP: cpu time 36.3255: real time 36.3840 eigenvalue-minimisations : 10510 total energy-change (2. order) :-0.9530324E+03 (-0.1171238E+03) number of electron 512.0000009 magnetization augmentation part -8.0731712 magnetization Broyden mixing: rms(total) = 0.21649E+01 rms(broyden)= 0.21646E+01 rms(prec ) = 0.21919E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.93277868 -Hartree energ DENC = -2058.34586620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.02284455 PAW double counting = 85780.82458214 -84702.15148777 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1106.01048512 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.03242330 eV energy without entropy = -953.03242330 energy(sigma->0) = -953.03242330 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- POTLOK: cpu time 0.0881: real time 0.0882 SETDIJ: cpu time 0.0834: real time 0.0835 EDDAV: cpu time 34.5034: real time 34.5629 DOS: cpu time 0.0063: real time 0.0063 CHARGE: cpu time 1.6231: real time 1.6230 MIXING: cpu time 0.0928: real time 0.0926 -------------------------------------------- LOOP: cpu time 36.3971: real time 36.4567 eigenvalue-minimisations : 10680 total energy-change (2. order) :-0.1124428E+02 (-0.1206357E+02) number of electron 512.0000010 magnetization augmentation part -7.8020256 magnetization Broyden mixing: rms(total) = 0.16677E+01 rms(broyden)= 0.16677E+01 rms(prec ) = 0.16810E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8161 1.8161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.93277868 -Hartree energ DENC = -2039.39214642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.70177246 PAW double counting = 80714.04288572 -79635.23056197 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1076.99432818 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.27670318 eV energy without entropy = -964.27670318 energy(sigma->0) = -964.27670318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- POTLOK: cpu time 0.0965: real time 0.0965 SETDIJ: cpu time 0.0833: real time 0.0833 EDDAV: cpu time 34.0700: real time 34.1323 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 1.6159: real time 1.6167 MIXING: cpu time 0.0729: real time 0.0729 -------------------------------------------- LOOP: cpu time 35.9440: real time 36.0071 eigenvalue-minimisations : 10486 total energy-change (2. order) : 0.1539439E+00 (-0.3025857E+00) number of electron 512.0000009 magnetization augmentation part -7.9097455 magnetization Broyden mixing: rms(total) = 0.52860E+00 rms(broyden)= 0.52860E+00 rms(prec ) = 0.53012E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7393 0.9747 2.5039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.93277868 -Hartree energ DENC = -2061.87869817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.36897366 PAW double counting = 70403.79374352 -69325.41319245 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1098.39939535 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.12275924 eV energy without entropy = -964.12275924 energy(sigma->0) = -964.12275924 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- POTLOK: cpu time 0.0895: real time 0.0895 SETDIJ: cpu time 0.0872: real time 0.0873 EDDAV: cpu time 35.3486: real time 35.4042 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 1.6163: real time 1.6163 MIXING: cpu time 0.0792: real time 0.0793 -------------------------------------------- LOOP: cpu time 37.2263: real time 37.2821 eigenvalue-minimisations : 10936 total energy-change (2. order) :-0.3276093E-01 (-0.3355049E-01) number of electron 512.0000010 magnetization augmentation part -7.9161157 magnetization Broyden mixing: rms(total) = 0.80249E-01 rms(broyden)= 0.80246E-01 rms(prec ) = 0.92851E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6207 2.4351 0.9654 1.4616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.93277868 -Hartree energ DENC = -2061.67431822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.35537161 PAW double counting = 65924.74727533 -64846.54080722 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1098.34993947 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.15552017 eV energy without entropy = -964.15552017 energy(sigma->0) = -964.15552017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- POTLOK: cpu time 0.0967: real time 0.0968 SETDIJ: cpu time 0.0836: real time 0.0836 EDDAV: cpu time 33.9780: real time 34.0398 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 1.6095: real time 1.6102 MIXING: cpu time 0.0850: real time 0.0851 -------------------------------------------- LOOP: cpu time 35.8583: real time 35.9211 eigenvalue-minimisations : 10399 total energy-change (2. order) : 0.1509670E-01 (-0.6877784E-02) number of electron 512.0000010 magnetization augmentation part -7.8769416 magnetization Broyden mixing: rms(total) = 0.29691E-01 rms(broyden)= 0.29683E-01 rms(prec ) = 0.31298E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6004 2.5685 0.9717 1.4307 1.4307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.93277868 -Hartree energ DENC = -2056.74851896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.98149247 PAW double counting = 65947.52027589 -64869.29059653 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1093.78990481 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.14042347 eV energy without entropy = -964.14042347 energy(sigma->0) = -964.14042347 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.0994: real time 0.0995 SETDIJ: cpu time 0.0840: real time 0.0840 EDDAV: cpu time 34.0351: real time 34.0881 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 1.5913: real time 1.5912 MIXING: cpu time 0.0857: real time 0.0856 -------------------------------------------- LOOP: cpu time 35.9009: real time 35.9539 eigenvalue-minimisations : 10424 total energy-change (2. order) :-0.1965756E-03 (-0.8937753E-03) number of electron 512.0000010 magnetization augmentation part -7.8833979 magnetization Broyden mixing: rms(total) = 0.88353E-02 rms(broyden)= 0.88338E-02 rms(prec ) = 0.95464E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5181 2.5262 1.0158 1.2259 1.4113 1.4113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.93277868 -Hartree energ DENC = -2057.98469706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.07482367 PAW double counting = 65787.44129476 -64709.21713433 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.93807407 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.14062005 eV energy without entropy = -964.14062005 energy(sigma->0) = -964.14062005 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.0929: real time 0.0928 SETDIJ: cpu time 0.0870: real time 0.0871 EDDAV: cpu time 34.8619: real time 34.9216 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 1.5779: real time 1.5786 MIXING: cpu time 0.0323: real time 0.0324 -------------------------------------------- LOOP: cpu time 36.6575: real time 36.7180 eigenvalue-minimisations : 10728 total energy-change (2. order) : 0.3131073E-04 (-0.7363570E-04) number of electron 512.0000010 magnetization augmentation part -7.8831953 magnetization Broyden mixing: rms(total) = 0.24276E-02 rms(broyden)= 0.24270E-02 rms(prec ) = 0.26115E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4751 2.5510 1.5569 1.5569 0.9220 1.1317 1.1317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.93277868 -Hartree energ DENC = -2057.80465384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.06280806 PAW double counting = 65831.66001860 -64753.43104184 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.76526144 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.14058873 eV energy without entropy = -964.14058873 energy(sigma->0) = -964.14058873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.0853: real time 0.0852 SETDIJ: cpu time 0.0814: real time 0.0815 EDDAV: cpu time 34.3763: real time 34.4366 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 1.5262: real time 1.5278 MIXING: cpu time 0.0534: real time 0.0535 -------------------------------------------- LOOP: cpu time 36.1280: real time 36.1900 eigenvalue-minimisations : 10488 total energy-change (2. order) :-0.2194849E-05 (-0.5369731E-05) number of electron 512.0000010 magnetization augmentation part -7.8831560 magnetization Broyden mixing: rms(total) = 0.13363E-02 rms(broyden)= 0.13362E-02 rms(prec ) = 0.14352E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4444 2.5491 1.6793 1.6793 0.9782 0.9782 1.1234 1.1234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.93277868 -Hartree energ DENC = -2057.80226504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.06312616 PAW double counting = 65830.37263672 -64752.14240214 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.76129452 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.14059093 eV energy without entropy = -964.14059093 energy(sigma->0) = -964.14059093 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.0877: real time 0.0878 SETDIJ: cpu time 0.0810: real time 0.0810 EDDAV: cpu time 34.7703: real time 34.8235 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 1.5808: real time 1.5837 MIXING: cpu time 0.0576: real time 0.0578 -------------------------------------------- LOOP: cpu time 36.5829: real time 36.6393 eigenvalue-minimisations : 10664 total energy-change (2. order) : 0.6829302E-06 (-0.1006881E-05) number of electron 512.0000010 magnetization augmentation part -7.8830136 magnetization Broyden mixing: rms(total) = 0.56608E-03 rms(broyden)= 0.56602E-03 rms(prec ) = 0.58918E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4615 2.5487 1.8756 1.8756 0.9541 1.0871 1.0871 1.1320 1.1320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.93277868 -Hartree energ DENC = -2057.78600873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.06229695 PAW double counting = 65837.23297354 -64759.00179048 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.74491963 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.14059025 eV energy without entropy = -964.14059025 energy(sigma->0) = -964.14059025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.0815: real time 0.0814 SETDIJ: cpu time 0.0824: real time 0.0825 EDDAV: cpu time 34.3501: real time 34.4144 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 1.5304: real time 1.5312 MIXING: cpu time 0.0487: real time 0.0488 -------------------------------------------- LOOP: cpu time 36.0986: real time 36.1639 eigenvalue-minimisations : 10462 total energy-change (2. order) : 0.7944027E-07 (-0.1053562E-06) number of electron 512.0000010 magnetization augmentation part -7.8829743 magnetization Broyden mixing: rms(total) = 0.20260E-03 rms(broyden)= 0.20258E-03 rms(prec ) = 0.21097E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4684 2.5284 2.5284 1.5325 1.5325 1.0824 1.0824 0.9475 0.9910 0.9910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.93277868 -Hartree energ DENC = -2057.77761564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.06195137 PAW double counting = 65840.95381025 -64762.72207814 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.73632313 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.14059017 eV energy without entropy = -964.14059017 energy(sigma->0) = -964.14059017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.0805: real time 0.0806 SETDIJ: cpu time 0.0780: real time 0.0780 EDDAV: cpu time 33.7870: real time 33.8457 DOS: cpu time 0.0052: real time 0.0052 CHARGE: cpu time 1.5608: real time 1.5623 MIXING: cpu time 0.0563: real time 0.0563 -------------------------------------------- LOOP: cpu time 35.5678: real time 35.6281 eigenvalue-minimisations : 10295 total energy-change (2. order) : 0.1671970E-07 (-0.1964194E-07) number of electron 512.0000010 magnetization augmentation part -7.8829078 magnetization Broyden mixing: rms(total) = 0.53340E-04 rms(broyden)= 0.53319E-04 rms(prec ) = 0.60258E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4594 2.6466 2.5651 1.6494 1.4676 1.0665 1.0665 1.1251 1.1251 0.9413 0.9413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.93277868 -Hartree energ DENC = -2057.77007523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.06153471 PAW double counting = 65842.92288755 -64764.69088063 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.72892459 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.14059015 eV energy without entropy = -964.14059015 energy(sigma->0) = -964.14059015 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.0991: real time 0.0991 SETDIJ: cpu time 0.0841: real time 0.0842 EDDAV: cpu time 33.4722: real time 33.5248 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 1.6068: real time 1.6065 MIXING: cpu time 0.0809: real time 0.0807 -------------------------------------------- LOOP: cpu time 35.3484: real time 35.4006 eigenvalue-minimisations : 10327 total energy-change (2. order) : 0.7236349E-07 (-0.2133167E-08) number of electron 512.0000010 magnetization augmentation part -7.8829230 magnetization Broyden mixing: rms(total) = 0.26810E-04 rms(broyden)= 0.26808E-04 rms(prec ) = 0.28220E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4914 2.6996 2.4778 2.2016 1.6100 1.0753 1.0753 1.2984 1.1235 1.0443 0.9220 0.8774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.93277868 -Hartree energ DENC = -2057.77351577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.06182747 PAW double counting = 65842.97754909 -64764.74554568 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.73207597 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.14059008 eV energy without entropy = -964.14059008 energy(sigma->0) = -964.14059008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.0918: real time 0.0917 SETDIJ: cpu time 0.0829: real time 0.0829 EDDAV: cpu time 31.7927: real time 31.8305 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 1.5478: real time 1.5476 MIXING: cpu time 0.0689: real time 0.0691 -------------------------------------------- LOOP: cpu time 33.5895: real time 33.6272 eigenvalue-minimisations : 9656 total energy-change (2. order) : 0.9945097E-08 (-0.5279835E-09) number of electron 512.0000010 magnetization augmentation part -7.8829335 magnetization Broyden mixing: rms(total) = 0.10053E-04 rms(broyden)= 0.10050E-04 rms(prec ) = 0.11666E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4695 2.6991 2.5322 1.9863 1.8569 1.2164 1.2164 1.0374 1.0374 1.1595 1.0355 0.9721 0.8852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.93277868 -Hartree energ DENC = -2057.77491649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.06194197 PAW double counting = 65842.78696093 -64764.55499184 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.73339651 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.14059007 eV energy without entropy = -964.14059007 energy(sigma->0) = -964.14059007 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.0870: real time 0.0871 SETDIJ: cpu time 0.0802: real time 0.0802 EDDAV: cpu time 22.6153: real time 22.6472 DOS: cpu time 0.0056: real time 0.0055 CHARGE: cpu time 1.5598: real time 1.5617 MIXING: cpu time 0.0934: real time 0.0936 -------------------------------------------- LOOP: cpu time 24.4413: real time 24.4752 eigenvalue-minimisations : 5824 total energy-change (2. order) :-0.1059084E-07 (-0.1080652E-09) number of electron 512.0000010 magnetization augmentation part -7.8829295 magnetization Broyden mixing: rms(total) = 0.53532E-05 rms(broyden)= 0.53529E-05 rms(prec ) = 0.59402E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4871 2.8015 2.5287 2.3684 1.5092 1.5092 1.3021 1.3021 1.0769 1.0769 1.0625 0.9817 0.9817 0.8311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.93277868 -Hartree energ DENC = -2057.77417537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.06188606 PAW double counting = 65842.78955230 -64764.55758046 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.73270853 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.14059008 eV energy without entropy = -964.14059008 energy(sigma->0) = -964.14059008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 0.0986: real time 0.0988 SETDIJ: cpu time 0.0847: real time 0.0847 EDDAV: cpu time 22.5540: real time 22.6002 DOS: cpu time 0.0057: real time 0.0057 -------------------------------------------- LOOP: cpu time 22.7429: real time 22.7893 eigenvalue-minimisations : 5752 total energy-change (2. order) : 0.7617018E-09 (-0.3591439E-10) number of electron 512.0000010 magnetization augmentation part -7.8829295 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.93277868 -Hartree energ DENC = -2057.77438422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.06190296 PAW double counting = 65842.76693501 -64764.53496619 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.73290350 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.14059008 eV energy without entropy = -964.14059008 energy(sigma->0) = -964.14059008 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.6991 (the norm of the test charge is 1.0000) 1 -80.5172 2 -80.5172 3 -80.4750 4 -80.4750 5 -80.5172 6 -80.5172 7 -80.4749 8 -80.4750 9 -80.5172 10 -80.5173 11 -80.4749 12 -80.4750 13 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0.304E+00 0.453E-08 -.134E-05 -.179E-05 ----------------------------------------------------------------------------------------------- -.970E-06 -.936E+00 -.138E+02 -.750E-12 -.269E-13 -.122E-12 0.944E-06 0.940E+00 0.138E+02 -.384E-06 0.338E-06 -.260E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.54402 0.87144 2.52649 0.000000 0.135561 0.002230 1.54402 4.43721 7.58140 0.000000 0.138461 0.002228 0.00000 0.01990 10.10826 -0.000000 -0.135200 0.002602 0.00000 0.01995 5.05335 -0.000000 -0.136723 0.002487 0.00000 3.54577 2.52649 -0.000000 0.135422 0.002303 0.00000 1.76288 7.58140 -0.000000 0.138492 0.002350 1.54402 2.69428 10.10826 -0.000000 -0.136864 0.002451 1.54402 2.69428 5.05335 0.000000 -0.136624 0.002527 1.54402 6.22009 2.52649 -0.000000 0.135416 0.002306 1.54402 9.78586 7.58140 0.000000 0.138462 0.002083 0.00000 5.36860 10.10826 -0.000000 -0.136736 0.002551 0.00000 5.36860 5.05335 0.000000 -0.136728 0.002506 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0.000000 -0.052400 -0.003275 10.80818 8.00499 1.89353 0.000000 0.052962 -0.001615 10.80818 8.00499 6.94843 -0.000000 0.052451 -0.001531 ----------------------------------------------------------------------------------- total drift: -0.000000 0.003967 0.006181 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -964.14059008 eV energy without entropy= -964.14059008 energy(sigma->0) = -964.14059008 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.2357: real time 0.2360 -------------------------------------------------------------------------------------------------------- stress matrix after NEB project (eV) 0.65900 0.00000 -0.00000 0.00000 0.29382 0.13485 -0.00000 0.13485 0.33709 FORCES: max atom, RMS 0.138512 0.103711 FORCE total and by dimension 1.173352 0.138492 Stress total and by dimension 0.818913 0.659005 Linear response reoptimize wavefunctions Linear response G [H, r] |phi>, progress : Direction: 1 ----------------------------------------- Iteration 1( 1) --------------------------------------- HAMIL1: cpu time 581.7493: real time 582.6005 LRDIAG: cpu time 8.7997: real time 8.8068 LRDIIS: cpu time 43.9642: real time 44.0317 -------------------------------------------- LOOP: cpu time 634.5135: real time 635.4392 free energy TOTEN = -2841.69275833 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- HAMIL1: cpu time 602.0496: real time 603.0953 LRDIAG: cpu time 8.7664: real time 8.7748 LRDIIS: cpu time 27.0939: real time 27.1276 -------------------------------------------- LOOP: cpu time 637.9096: real time 638.9975 free energy TOTEN = -1860.55367154 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- HAMIL1: cpu time 565.4227: real time 566.2159 LRDIAG: cpu time 5.7141: real time 5.7163 LRDIIS: cpu time 28.7126: real time 28.7509 -------------------------------------------- LOOP: cpu time 599.8495: real time 600.6832 free energy TOTEN = -1864.72682060 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- LRDIAG: cpu time 5.7377: real time 5.7389 LRDIIS: cpu time 30.1409: real time 30.1823 -------------------------------------------- LOOP: cpu time 35.8787: real time 35.9212 free energy TOTEN = -1864.94233824 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- LRDIAG: cpu time 5.6596: real time 5.6626 LRDIIS: cpu time 30.6442: real time 30.6939 -------------------------------------------- LOOP: cpu time 36.3038: real time 36.3564 free energy TOTEN = -1864.95712243 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- LRDIAG: cpu time 5.7098: real time 5.7170 LRDIIS: cpu time 32.8915: real time 32.9424 -------------------------------------------- LOOP: cpu time 38.6013: real time 38.6593 free energy TOTEN = -1864.95112791 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- LRDIAG: cpu time 5.5684: real time 5.5706 LRDIIS: cpu time 35.1618: real time 35.2219 -------------------------------------------- LOOP: cpu time 40.7302: real time 40.7925 free energy TOTEN = -1864.95123601 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- LRDIAG: cpu time 5.5001: real time 5.5015 LRDIIS: cpu time 37.1106: real time 37.1631 -------------------------------------------- LOOP: cpu time 42.6106: real time 42.6646 free energy TOTEN = -1864.94906399 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- LRDIAG: cpu time 5.7489: real time 5.7509 LRDIIS: cpu time 38.0430: real time 38.1149 -------------------------------------------- LOOP: cpu time 43.7919: real time 43.8658 free energy TOTEN = -1864.95177658 eV --------------------------------------------------- ------------------------ aborting loop because EDIFF is reached ---------------------------------------- -------------------------------------------------------------------------------------------------------- Linear response G [H, r] |phi>, progress : Direction: 2 ----------------------------------------- Iteration 2( 1) --------------------------------------- HAMIL1: cpu time 537.7397: real time 538.1707 LRDIAG: cpu time 8.5729: real time 8.5809 LRDIIS: cpu time 43.0624: real time 43.1041 -------------------------------------------- LOOP: cpu time 589.3752: real time 589.8560 free energy TOTEN = -2659.26376549 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- HAMIL1: cpu time 596.1126: real time 596.9615 LRDIAG: cpu time 8.3632: real time 8.3760 LRDIIS: cpu time 27.1159: real time 27.1385 -------------------------------------------- LOOP: cpu time 631.5917: real time 632.4760 free energy TOTEN = -1862.10440547 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- HAMIL1: cpu time 523.7341: real time 524.1811 LRDIAG: cpu time 5.3095: real time 5.3135 LRDIIS: cpu time 28.1243: real time 28.1563 -------------------------------------------- LOOP: cpu time 557.1679: real time 557.6508 free energy TOTEN = -1865.54044102 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- LRDIAG: cpu time 5.3944: real time 5.3987 LRDIIS: cpu time 29.1707: real time 29.2048 -------------------------------------------- LOOP: cpu time 34.5650: real time 34.6035 free energy TOTEN = -1865.51464287 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- LRDIAG: cpu time 5.3598: real time 5.3619 LRDIIS: cpu time 29.7682: real time 29.7918 -------------------------------------------- LOOP: cpu time 35.1280: real time 35.1537 free energy TOTEN = -1865.46924337 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- LRDIAG: cpu time 5.2968: real time 5.3011 LRDIIS: cpu time 31.8615: real time 31.8869 -------------------------------------------- LOOP: cpu time 37.1583: real time 37.1880 free energy TOTEN = -1865.45695194 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 7) --------------------------------------- LRDIAG: cpu time 5.2994: real time 5.3010 LRDIIS: cpu time 33.9969: real time 34.0300 -------------------------------------------- LOOP: cpu time 39.2963: real time 39.3310 free energy TOTEN = -1865.45446435 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 8) --------------------------------------- LRDIAG: cpu time 5.0755: real time 5.0776 LRDIIS: cpu time 35.9202: real time 35.9526 -------------------------------------------- LOOP: cpu time 40.9958: real time 41.0303 free energy TOTEN = -1865.45361913 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 9) --------------------------------------- LRDIAG: cpu time 5.3659: real time 5.3666 LRDIIS: cpu time 38.5402: real time 38.6532 -------------------------------------------- LOOP: cpu time 43.9061: real time 44.0199 free energy TOTEN = -1865.45363832 eV --------------------------------------------------- ------------------------ aborting loop because EDIFF is reached ---------------------------------------- -------------------------------------------------------------------------------------------------------- Linear response G [H, r] |phi>, progress : Direction: 3 ----------------------------------------- Iteration 3( 1) --------------------------------------- HAMIL1: cpu time 555.0937: real time 555.6542 LRDIAG: cpu time 9.0769: real time 9.0831 LRDIIS: cpu time 44.8362: real time 44.9123 -------------------------------------------- LOOP: cpu time 609.0069: real time 609.6497 free energy TOTEN = -2793.35527603 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- HAMIL1: cpu time 593.3799: real time 594.2745 LRDIAG: cpu time 8.8599: real time 8.8693 LRDIIS: cpu time 28.0125: real time 28.0589 -------------------------------------------- LOOP: cpu time 630.2525: real time 631.2029 free energy TOTEN = -1863.59047349 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- HAMIL1: cpu time 598.5092: real time 599.3557 LRDIAG: cpu time 5.7709: real time 5.7763 LRDIIS: cpu time 29.2016: real time 29.2510 -------------------------------------------- LOOP: cpu time 633.4814: real time 634.3828 free energy TOTEN = -1867.05377341 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- LRDIAG: cpu time 5.7629: real time 5.7658 LRDIIS: cpu time 30.3107: real time 30.3558 -------------------------------------------- LOOP: cpu time 36.0738: real time 36.1217 free energy TOTEN = -1867.14359802 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- LRDIAG: cpu time 5.7317: real time 5.7352 LRDIIS: cpu time 31.0613: real time 31.1143 -------------------------------------------- LOOP: cpu time 36.7929: real time 36.8494 free energy TOTEN = -1867.18372123 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 6) --------------------------------------- LRDIAG: cpu time 5.6486: real time 5.6533 LRDIIS: cpu time 32.8634: real time 32.9321 -------------------------------------------- LOOP: cpu time 38.5121: real time 38.5855 free energy TOTEN = -1867.16184701 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 7) --------------------------------------- LRDIAG: cpu time 5.7477: real time 5.7573 LRDIIS: cpu time 35.3233: real time 35.3958 -------------------------------------------- LOOP: cpu time 41.0708: real time 41.1529 free energy TOTEN = -1867.16510638 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 8) --------------------------------------- LRDIAG: cpu time 5.7488: real time 5.7559 LRDIIS: cpu time 36.7475: real time 36.8161 -------------------------------------------- LOOP: cpu time 42.4964: real time 42.5722 free energy TOTEN = -1867.16948961 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 9) --------------------------------------- LRDIAG: cpu time 5.7683: real time 5.7729 LRDIIS: cpu time 38.4157: real time 38.5052 -------------------------------------------- LOOP: cpu time 44.1838: real time 44.2780 free energy TOTEN = -1867.16518689 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 5.1648: real time 5.1755 HAMIL1: cpu time 13.0562: real time 13.0685 LRDIAG: cpu time 5.9729: real time 5.9783 LRDIIS: cpu time 32.2004: real time 32.2456 LRDIAG: cpu time 8.8484: real time 8.8539 -------------------------------------------- LOOP: cpu time 65.2430: real time 65.3221 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 = -22.48582802 --------------------------------------------------- free energy TOTEN = -22.48582802 eV energy without entropy = -22.48582802 ----------------------------------------- Iteration 1( 2) --------------------------------------- POT+DIJ: cpu time 4.3364: real time 4.3417 HAMIL1: cpu time 13.0806: real time 13.0895 LRDIAG: cpu time 6.7181: real time 6.7219 LRDIIS: cpu time 28.1696: real time 28.1933 LRDIAG: cpu time 9.0864: real time 9.0914 -------------------------------------------- LOOP: cpu time 61.3914: real time 61.4381 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 = -23.07561714 --------------------------------------------------- free energy TOTEN = -23.07561714 eV energy without entropy = -23.07561714 ----------------------------------------- Iteration 1( 3) --------------------------------------- POT+DIJ: cpu time 5.0321: real time 5.0368 HAMIL1: cpu time 12.7114: real time 12.7214 LRDIAG: cpu time 6.5215: real time 6.5239 LRDIIS: cpu time 28.4651: real time 28.4888 LRDIAG: cpu time 5.8868: real time 5.8925 -------------------------------------------- LOOP: cpu time 58.6173: real time 58.6639 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 = -23.08484216 --------------------------------------------------- free energy TOTEN = -23.08484216 eV energy without entropy = -23.08484216 ----------------------------------------- Iteration 1( 4) --------------------------------------- POT+DIJ: cpu time 5.9391: real time 5.9416 HAMIL1: cpu time 12.5298: real time 12.5403 LRDIAG: cpu time 6.0126: real time 6.0167 LRDIIS: cpu time 29.7600: real time 29.7990 LRDIAG: cpu time 5.6404: real time 5.6503 -------------------------------------------- LOOP: cpu time 59.8822: real time 59.9481 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 = -23.08525246 --------------------------------------------------- free energy TOTEN = -23.08525246 eV energy without entropy = -23.08525246 ----------------------------------------- Iteration 1( 5) --------------------------------------- POT+DIJ: cpu time 5.1125: real time 5.1216 HAMIL1: cpu time 12.9984: real time 13.0197 LRDIAG: cpu time 6.0124: real time 6.0193 LRDIIS: cpu time 30.1654: real time 30.1972 LRDIAG: cpu time 5.5294: real time 5.5330 -------------------------------------------- LOOP: cpu time 59.8182: real time 59.8909 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 = -23.08528041 --------------------------------------------------- free energy TOTEN = -23.08528041 eV energy without entropy = -23.08528041 ----------------------------------------- Iteration 1( 6) --------------------------------------- POT+DIJ: cpu time 4.1802: real time 4.1864 HAMIL1: cpu time 12.5936: real time 12.6045 LRDIAG: cpu time 5.8433: real time 5.8462 LRDIIS: cpu time 30.7280: real time 30.7666 LRDIAG: cpu time 5.5256: real time 5.5294 -------------------------------------------- LOOP: cpu time 58.8708: real time 58.9333 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 = -23.08528228 --------------------------------------------------- free energy TOTEN = -23.08528228 eV energy without entropy = -23.08528228 ----------------------------------------- Iteration 1( 7) --------------------------------------- POT+DIJ: cpu time 3.9808: real time 3.9863 HAMIL1: cpu time 12.6319: real time 12.6420 LRDIAG: cpu time 5.7386: real time 5.7422 LRDIIS: cpu time 31.6733: real time 31.7188 LRDIAG: cpu time 5.6485: real time 5.6520 -------------------------------------------- LOOP: cpu time 59.6734: real time 59.7417 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 = -23.08528465 --------------------------------------------------- free energy TOTEN = -23.08528465 eV energy without entropy = -23.08528465 ----------------------------------------- Iteration 1( 8) --------------------------------------- POT+DIJ: cpu time 5.2493: real time 5.2569 HAMIL1: cpu time 12.6847: real time 12.7015 LRDIAG: cpu time 5.8468: real time 5.8539 LRDIIS: cpu time 32.4707: real time 32.5147 LRDIAG: cpu time 5.5475: real time 5.5513 -------------------------------------------- LOOP: cpu time 61.7993: real time 61.8786 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 = -23.08528606 --------------------------------------------------- free energy TOTEN = -23.08528606 eV energy without entropy = -23.08528606 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 1 : 46.170 0.001 -0.000 dielectric tensor component 1 : 7.254 0.000 -0.000 -------------------------------------------------------------------------------------------------------- Linear response to external field (no local field effect), progress : Direction: 2 ----------------------------------------- Iteration 2( 1) --------------------------------------- POT+DIJ: cpu time 4.6846: real time 4.6898 HAMIL1: cpu time 12.5426: real time 12.5572 LRDIAG: cpu time 6.1172: real time 6.1227 LRDIIS: cpu time 31.7712: real time 31.8333 LRDIAG: cpu time 8.8027: real time 8.8077 -------------------------------------------- LOOP: cpu time 63.9185: real time 64.0107 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 = -22.48612537 --------------------------------------------------- free energy TOTEN = -22.48612537 eV energy without entropy = -22.48612537 ----------------------------------------- Iteration 2( 2) --------------------------------------- POT+DIJ: cpu time 4.6232: real time 4.6306 HAMIL1: cpu time 12.5309: real time 12.5553 LRDIAG: cpu time 5.8964: real time 5.9018 LRDIIS: cpu time 28.2538: real time 28.3025 LRDIAG: cpu time 8.4564: real time 8.4623 -------------------------------------------- LOOP: cpu time 59.7609: real time 59.8528 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 = -23.07126903 --------------------------------------------------- free energy TOTEN = -23.07126903 eV energy without entropy = -23.07126903 ----------------------------------------- Iteration 2( 3) --------------------------------------- POT+DIJ: cpu time 4.5693: real time 4.5752 HAMIL1: cpu time 12.3961: real time 12.4079 LRDIAG: cpu time 5.7123: real time 5.7184 LRDIIS: cpu time 28.5734: real time 28.6079 LRDIAG: cpu time 5.5458: real time 5.5524 -------------------------------------------- LOOP: cpu time 56.7972: real time 56.8620 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 = -23.08038018 --------------------------------------------------- free energy TOTEN = -23.08038018 eV energy without entropy = -23.08038018 ----------------------------------------- Iteration 2( 4) --------------------------------------- POT+DIJ: cpu time 4.5700: real time 4.5791 HAMIL1: cpu time 12.6159: real time 12.6276 LRDIAG: cpu time 6.2254: real time 6.2325 LRDIIS: cpu time 28.9366: real time 28.9893 LRDIAG: cpu time 5.5301: real time 5.5379 -------------------------------------------- LOOP: cpu time 57.8782: real time 57.9666 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 = -23.08078418 --------------------------------------------------- free energy TOTEN = -23.08078418 eV energy without entropy = -23.08078418 ----------------------------------------- Iteration 2( 5) --------------------------------------- POT+DIJ: cpu time 4.6180: real time 4.6292 HAMIL1: cpu time 12.5830: real time 12.6024 LRDIAG: cpu time 5.8862: real time 5.8949 LRDIIS: cpu time 29.7113: real time 29.7633 LRDIAG: cpu time 5.7091: real time 5.7159 -------------------------------------------- LOOP: cpu time 58.5079: real time 58.6059 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 = -23.08081324 --------------------------------------------------- free energy TOTEN = -23.08081324 eV energy without entropy = -23.08081324 ----------------------------------------- Iteration 2( 6) --------------------------------------- POT+DIJ: cpu time 4.5914: real time 4.6003 HAMIL1: cpu time 12.5863: real time 12.6038 LRDIAG: cpu time 5.8743: real time 5.8819 LRDIIS: cpu time 30.4446: real time 30.4975 LRDIAG: cpu time 5.4119: real time 5.4178 -------------------------------------------- LOOP: cpu time 58.9086: real time 59.0014 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 = -23.08081513 --------------------------------------------------- free energy TOTEN = -23.08081513 eV energy without entropy = -23.08081513 ----------------------------------------- Iteration 2( 7) --------------------------------------- POT+DIJ: cpu time 4.2737: real time 4.2806 HAMIL1: cpu time 12.0983: real time 12.1150 LRDIAG: cpu time 5.8776: real time 5.8872 LRDIIS: cpu time 32.2442: real time 32.3048 LRDIAG: cpu time 5.7355: real time 5.7390 -------------------------------------------- LOOP: cpu time 60.2294: real time 60.3269 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 = -23.08081536 --------------------------------------------------- free energy TOTEN = -23.08081536 eV energy without entropy = -23.08081536 ----------------------------------------- Iteration 2( 8) --------------------------------------- POT+DIJ: cpu time 4.3883: real time 4.3934 HAMIL1: cpu time 13.0946: real time 13.1016 LRDIAG: cpu time 5.9580: real time 5.9610 LRDIIS: cpu time 32.5002: real time 32.5445 LRDIAG: cpu time 5.5396: real time 5.5425 -------------------------------------------- LOOP: cpu time 61.4809: real time 61.5431 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 = -23.08081713 --------------------------------------------------- free energy TOTEN = -23.08081713 eV energy without entropy = -23.08081713 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 2 : 0.001 46.161 0.058 dielectric tensor component 2 : 0.000 7.253 0.008 -------------------------------------------------------------------------------------------------------- Linear response to external field (no local field effect), progress : Direction: 3 ----------------------------------------- Iteration 3( 1) --------------------------------------- POT+DIJ: cpu time 4.6808: real time 4.6878 HAMIL1: cpu time 12.5598: real time 12.5756 LRDIAG: cpu time 5.8823: real time 5.8893 LRDIIS: cpu time 31.7928: real time 31.8516 LRDIAG: cpu time 9.0027: real time 9.0118 -------------------------------------------- LOOP: cpu time 63.9187: real time 64.0163 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 = -23.43541928 --------------------------------------------------- free energy TOTEN = -23.43541928 eV energy without entropy = -23.43541928 ----------------------------------------- Iteration 3( 2) --------------------------------------- POT+DIJ: cpu time 5.3992: real time 5.4096 HAMIL1: cpu time 13.2872: real time 13.3055 LRDIAG: cpu time 5.9417: real time 5.9461 LRDIIS: cpu time 28.2657: real time 28.3063 LRDIAG: cpu time 8.4499: real time 8.4565 -------------------------------------------- LOOP: cpu time 61.3440: real time 61.4244 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 = -24.15545616 --------------------------------------------------- free energy TOTEN = -24.15545616 eV energy without entropy = -24.15545616 ----------------------------------------- Iteration 3( 3) --------------------------------------- POT+DIJ: cpu time 4.6755: real time 4.6822 HAMIL1: cpu time 12.6085: real time 12.6247 LRDIAG: cpu time 5.6461: real time 5.6540 LRDIIS: cpu time 28.6584: real time 28.7230 LRDIAG: cpu time 5.2114: real time 5.2168 -------------------------------------------- LOOP: cpu time 56.8002: real time 56.9011 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 = -24.16636641 --------------------------------------------------- free energy TOTEN = -24.16636641 eV energy without entropy = -24.16636641 ----------------------------------------- Iteration 3( 4) --------------------------------------- POT+DIJ: cpu time 5.0366: real time 5.0418 HAMIL1: cpu time 13.4249: real time 13.4388 LRDIAG: cpu time 5.9032: real time 5.9080 LRDIIS: cpu time 29.2770: real time 29.3180 LRDIAG: cpu time 5.5408: real time 5.5452 -------------------------------------------- LOOP: cpu time 59.1828: real time 59.2521 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 = -24.16679213 --------------------------------------------------- free energy TOTEN = -24.16679213 eV energy without entropy = -24.16679213 ----------------------------------------- Iteration 3( 5) --------------------------------------- POT+DIJ: cpu time 4.2958: real time 4.3022 HAMIL1: cpu time 12.1189: real time 12.1305 LRDIAG: cpu time 5.8692: real time 5.8747 LRDIIS: cpu time 29.6131: real time 29.6728 LRDIAG: cpu time 5.6240: real time 5.6305 -------------------------------------------- LOOP: cpu time 57.5213: real time 57.6109 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 = -24.16682102 --------------------------------------------------- free energy TOTEN = -24.16682102 eV energy without entropy = -24.16682102 ----------------------------------------- Iteration 3( 6) --------------------------------------- POT+DIJ: cpu time 5.6312: real time 5.6416 HAMIL1: cpu time 13.0803: real time 13.0967 LRDIAG: cpu time 5.9307: real time 5.9396 LRDIIS: cpu time 30.7138: real time 30.7727 LRDIAG: cpu time 5.5502: real time 5.5538 -------------------------------------------- LOOP: cpu time 60.9066: real time 61.0048 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 = -24.16682268 --------------------------------------------------- free energy TOTEN = -24.16682268 eV energy without entropy = -24.16682268 ----------------------------------------- Iteration 3( 7) --------------------------------------- POT+DIJ: cpu time 4.5902: real time 4.5991 HAMIL1: cpu time 12.5612: real time 12.5750 LRDIAG: cpu time 5.6972: real time 5.7027 LRDIIS: cpu time 31.5774: real time 31.6214 LRDIAG: cpu time 6.0115: real time 6.0155 -------------------------------------------- LOOP: cpu time 60.4377: real time 60.5140 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 = -24.16682331 --------------------------------------------------- free energy TOTEN = -24.16682331 eV energy without entropy = -24.16682331 ----------------------------------------- Iteration 3( 8) --------------------------------------- POT+DIJ: cpu time 5.2277: real time 5.2325 HAMIL1: cpu time 12.8554: real time 12.8685 LRDIAG: cpu time 5.9414: real time 5.9446 LRDIIS: cpu time 31.9330: real time 31.9672 LRDIAG: cpu time 5.5533: real time 5.5573 -------------------------------------------- LOOP: cpu time 61.5110: real time 61.5702 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 = -24.16682542 --------------------------------------------------- free energy TOTEN = -24.16682542 eV energy without entropy = -24.16682542 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 3 : -0.000 0.058 48.332 dielectric tensor component 3 : -0.000 0.008 7.547 -------------------------------------------------------------------------------------------------------- HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects) ------------------------------------------------------ 7.254042 0.000075 -0.000019 0.000076 7.252832 0.007905 -0.000027 0.007908 7.546900 ------------------------------------------------------ -------------------------------------------------------------------------------------------------------- Linear response to external field, progress : Direction: 1 ----------------------------------------- Iteration 1( 1) --------------------------------------- POT+DIJ: cpu time 4.6007: real time 4.6068 HAMIL1: cpu time 12.5701: real time 12.5800 LRDIAG: cpu time 5.8844: real time 5.8903 LRDIIS: cpu time 31.8045: real time 31.8448 LRDIAG: cpu time 8.4922: real time 8.5009 -------------------------------------------- LOOP: cpu time 63.3522: real time 63.4230 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 = -22.48582802 --------------------------------------------------- free energy TOTEN = -22.48582802 eV energy without entropy = -22.48582802 ----------------------------------------- Iteration 1( 2) --------------------------------------- POT+DIJ: cpu time 4.6510: real time 4.6596 HAMIL1: cpu time 12.2755: real time 12.2940 LRDIAG: cpu time 6.4711: real time 6.4769 LRDIIS: cpu time 28.1942: real time 28.2225 LRDIAG: cpu time 8.4027: real time 8.4079 MIXING: cpu time 0.0288: real time 0.0288 -------------------------------------------- LOOP: cpu time 64.9206: real time 64.9908 Broyden mixing: rms(total) = 0.69591E+00 rms(broyden)= 0.69580E+00 rms(prec ) = 0.82034E+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 = -23.07561714 --------------------------------------------------- free energy TOTEN = -23.07561714 eV energy without entropy = -23.07561714 ----------------------------------------- Iteration 1( 3) --------------------------------------- POT+DIJ: cpu time 3.7372: real time 3.7422 HAMIL1: cpu time 12.5649: real time 12.5762 LRDIAG: cpu time 5.8754: real time 5.8816 LRDIIS: cpu time 28.4879: real time 28.5365 LRDIAG: cpu time 5.5632: real time 5.5688 MIXING: cpu time 0.0591: real time 0.0593 -------------------------------------------- LOOP: cpu time 61.2456: real time 61.3290 Broyden mixing: rms(total) = 0.41097E+00 rms(broyden)= 0.41096E+00 rms(prec ) = 0.47819E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3591 2.3591 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.43837302 -V(xc)+E(xc) XCENC = 0.25237349 PAW double counting = 1.95141637 -1.94925695 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.24173243 --------------------------------------------------- free energy TOTEN = -22.42557254 eV energy without entropy = -22.42557254 ----------------------------------------- Iteration 1( 4) --------------------------------------- POT+DIJ: cpu time 4.0227: real time 4.0294 HAMIL1: cpu time 13.3480: real time 13.3649 LRDIAG: cpu time 5.9104: real time 5.9158 LRDIIS: cpu time 28.6214: real time 28.6511 LRDIAG: cpu time 5.5403: real time 5.5454 MIXING: cpu time 0.0665: real time 0.0665 -------------------------------------------- LOOP: cpu time 62.4211: real time 62.4906 Broyden mixing: rms(total) = 0.64073E-01 rms(broyden)= 0.64071E-01 rms(prec ) = 0.72796E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.2197 2.0640 2.3753 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.33061672 -V(xc)+E(xc) XCENC = 1.41741013 PAW double counting = 10.44460280 -10.43127711 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.43451154 --------------------------------------------------- free energy TOTEN = -22.33439244 eV energy without entropy = -22.33439244 ----------------------------------------- Iteration 1( 5) --------------------------------------- POT+DIJ: cpu time 3.8456: real time 3.8514 HAMIL1: cpu time 12.5599: real time 12.5747 LRDIAG: cpu time 5.9234: real time 5.9327 LRDIIS: cpu time 29.0351: real time 29.0764 LRDIAG: cpu time 5.5804: real time 5.5858 MIXING: cpu time 0.0663: real time 0.0664 -------------------------------------------- LOOP: cpu time 61.9632: real time 62.0463 Broyden mixing: rms(total) = 0.76459E-02 rms(broyden)= 0.76448E-02 rms(prec ) = 0.83562E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0218 1.5014 2.4737 2.0902 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.40554917 -V(xc)+E(xc) XCENC = 1.54805254 PAW double counting = 10.34993707 -10.33445431 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52830031 --------------------------------------------------- free energy TOTEN = -22.37031418 eV energy without entropy = -22.37031418 ----------------------------------------- Iteration 1( 6) --------------------------------------- POT+DIJ: cpu time 4.5854: real time 4.5932 HAMIL1: cpu time 12.3585: real time 12.3713 LRDIAG: cpu time 5.8878: real time 5.8945 LRDIIS: cpu time 29.5323: real time 29.5707 LRDIAG: cpu time 5.5353: real time 5.5388 MIXING: cpu time 0.0693: real time 0.0694 -------------------------------------------- LOOP: cpu time 62.8907: real time 62.9635 Broyden mixing: rms(total) = 0.37136E-02 rms(broyden)= 0.37133E-02 rms(prec ) = 0.39845E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1198 1.0579 3.0514 1.8665 2.5036 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41885884 -V(xc)+E(xc) XCENC = 1.56216268 PAW double counting = 10.14821940 -10.13277534 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53416858 --------------------------------------------------- free energy TOTEN = -22.37542068 eV energy without entropy = -22.37542068 ----------------------------------------- Iteration 1( 7) --------------------------------------- POT+DIJ: cpu time 4.5209: real time 4.5275 HAMIL1: cpu time 12.0620: real time 12.0734 LRDIAG: cpu time 5.9225: real time 5.9270 LRDIIS: cpu time 30.0300: real time 30.0680 LRDIAG: cpu time 5.8837: real time 5.8868 MIXING: cpu time 0.0724: real time 0.0723 -------------------------------------------- LOOP: cpu time 63.4539: real time 63.5211 Broyden mixing: rms(total) = 0.76957E-03 rms(broyden)= 0.76945E-03 rms(prec ) = 0.90507E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8671 2.8472 2.4400 1.9714 1.1574 0.9195 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42209916 -V(xc)+E(xc) XCENC = 1.56854133 PAW double counting = 9.94561326 -9.93026299 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.54065410 --------------------------------------------------- free energy TOTEN = -22.37886165 eV energy without entropy = -22.37886165 ----------------------------------------- Iteration 1( 8) --------------------------------------- POT+DIJ: cpu time 4.1235: real time 4.1286 HAMIL1: cpu time 12.3025: real time 12.3127 LRDIAG: cpu time 6.1360: real time 6.1393 LRDIIS: cpu time 30.4453: real time 30.4772 LRDIAG: cpu time 5.5538: real time 5.5567 MIXING: cpu time 0.0564: real time 0.0565 -------------------------------------------- LOOP: cpu time 63.5545: real time 63.6122 Broyden mixing: rms(total) = 0.20064E-03 rms(broyden)= 0.20060E-03 rms(prec ) = 0.23465E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8897 2.9068 2.4542 2.0122 2.0122 0.9764 0.9764 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42473563 -V(xc)+E(xc) XCENC = 1.56922425 PAW double counting = 9.97107154 -9.95571292 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53854654 --------------------------------------------------- free energy TOTEN = -22.37869930 eV energy without entropy = -22.37869930 ----------------------------------------- Iteration 1( 9) --------------------------------------- POT+DIJ: cpu time 4.0360: real time 4.0405 HAMIL1: cpu time 12.5025: real time 12.5136 LRDIAG: cpu time 5.8760: real time 5.8803 LRDIIS: cpu time 31.1269: real time 31.1593 LRDIAG: cpu time 5.8564: real time 5.8583 MIXING: cpu time 0.0213: real time 0.0213 -------------------------------------------- LOOP: cpu time 64.3901: real time 64.4474 Broyden mixing: rms(total) = 0.42211E-04 rms(broyden)= 0.42199E-04 rms(prec ) = 0.47855E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8246 2.8901 2.5048 2.3192 1.9145 1.1972 1.0189 0.9273 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42432039 -V(xc)+E(xc) XCENC = 1.56919442 PAW double counting = 9.97344500 -9.95807629 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53900280 --------------------------------------------------- free energy TOTEN = -22.37876006 eV energy without entropy = -22.37876006 ----------------------------------------- Iteration 1( 10) --------------------------------------- POT+DIJ: cpu time 4.2990: real time 4.3029 HAMIL1: cpu time 12.7566: real time 12.7711 LRDIAG: cpu time 6.8204: real time 6.8264 LRDIIS: cpu time 33.1641: real time 33.2084 LRDIAG: cpu time 5.9078: real time 5.9117 MIXING: cpu time 0.0554: real time 0.0554 -------------------------------------------- LOOP: cpu time 68.2202: real time 68.2975 Broyden mixing: rms(total) = 0.19590E-04 rms(broyden)= 0.19589E-04 rms(prec ) = 0.21112E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8759 2.9346 2.7061 2.4553 2.1332 1.8681 1.0062 0.9518 0.9518 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42432534 -V(xc)+E(xc) XCENC = 1.56917326 PAW double counting = 9.97340612 -9.95803816 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53898086 --------------------------------------------------- free energy TOTEN = -22.37876498 eV energy without entropy = -22.37876498 ----------------------------------------- Iteration 1( 11) --------------------------------------- POT+DIJ: cpu time 4.1512: real time 4.1581 HAMIL1: cpu time 12.4858: real time 12.4995 LRDIAG: cpu time 6.1811: real time 6.1853 LRDIIS: cpu time 34.8814: real time 34.9319 LRDIAG: cpu time 5.7506: real time 5.7560 MIXING: cpu time 0.0607: real time 0.0607 -------------------------------------------- LOOP: cpu time 69.3122: real time 69.3951 Broyden mixing: rms(total) = 0.62060E-05 rms(broyden)= 0.62054E-05 rms(prec ) = 0.74660E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7814 2.9247 2.7411 2.4453 2.1431 1.9095 1.0325 1.0325 0.9489 0.8554 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42431014 -V(xc)+E(xc) XCENC = 1.56917917 PAW double counting = 9.97448332 -9.95911418 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53900570 --------------------------------------------------- free energy TOTEN = -22.37876752 eV energy without entropy = -22.37876752 ----------------------------------------- Iteration 1( 12) --------------------------------------- POT+DIJ: cpu time 5.5910: real time 5.5942 HAMIL1: cpu time 12.5926: real time 12.6013 LRDIAG: cpu time 5.8142: real time 5.8192 LRDIIS: cpu time 36.4537: real time 36.5012 LRDIAG: cpu time 5.5499: real time 5.5539 MIXING: cpu time 0.0280: real time 0.0281 -------------------------------------------- LOOP: cpu time 70.8717: real time 70.9431 Broyden mixing: rms(total) = 0.14557E-05 rms(broyden)= 0.14553E-05 rms(prec ) = 0.16407E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7193 2.9352 2.7291 2.4475 2.1531 1.9014 1.1508 1.1508 0.9204 0.9204 0.8845 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42431711 -V(xc)+E(xc) XCENC = 1.56917913 PAW double counting = 9.97442339 -9.95905445 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53899846 --------------------------------------------------- free energy TOTEN = -22.37876749 eV energy without entropy = -22.37876749 ----------------------------------------- Iteration 1( 13) --------------------------------------- POT+DIJ: cpu time 5.2547: real time 5.2609 HAMIL1: cpu time 12.8688: real time 12.8874 LRDIAG: cpu time 5.9596: real time 5.9666 LRDIIS: cpu time 37.8217: real time 37.8709 LRDIAG: cpu time 5.4741: real time 5.4763 MIXING: cpu time 0.0876: real time 0.0878 -------------------------------------------- LOOP: cpu time 72.3891: real time 72.4757 Broyden mixing: rms(total) = 0.11210E-05 rms(broyden)= 0.11209E-05 rms(prec ) = 0.12890E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6767 2.9475 2.7339 2.4544 2.1832 1.8806 1.6750 1.0817 0.9660 0.9660 0.9191 0.6365 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42431883 -V(xc)+E(xc) XCENC = 1.56917990 PAW double counting = 9.97441954 -9.95905063 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53899753 --------------------------------------------------- free energy TOTEN = -22.37876756 eV energy without entropy = -22.37876756 ----------------------------------------- Iteration 1( 14) --------------------------------------- POT+DIJ: cpu time 4.5666: real time 4.5731 HAMIL1: cpu time 12.6153: real time 12.6323 LRDIAG: cpu time 5.7740: real time 5.7782 LRDIIS: cpu time 38.7899: real time 38.8122 LRDIAG: cpu time 5.8961: real time 5.8950 MIXING: cpu time 0.0828: real time 0.0831 -------------------------------------------- LOOP: cpu time 72.6888: real time 72.7372 Broyden mixing: rms(total) = 0.51506E-06 rms(broyden)= 0.51500E-06 rms(prec ) = 0.56903E-06 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6385 2.9450 2.7630 2.4357 2.2688 1.9140 1.9140 1.0590 0.9809 0.9809 0.9292 0.8338 0.6384 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42432003 -V(xc)+E(xc) XCENC = 1.56918017 PAW double counting = 9.97442140 -9.95905249 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53899663 --------------------------------------------------- free energy TOTEN = -22.37876759 eV energy without entropy = -22.37876759 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 1 : 44.359 0.001 -0.000 dielectric tensor component 1 : 7.009 0.000 -0.000 -------------------------------------------------------------------------------------------------------- FORLOC: cpu time 0.0315: real time 0.0315 FORNL : cpu time 15.6572: real time 15.6483 STRESS: cpu time 25.1173: real time 25.1184 FORCOR: cpu time 0.0741: real time 0.0743 OFIELD: cpu time 0.0085: real time 0.0085 FORLOC: cpu time 0.0315: real time 0.0315 FORNL : cpu time 15.6507: real time 15.6426 STRESS: cpu time 25.0727: real time 25.0858 FORCOR: cpu time 0.0787: real time 0.0789 OFIELD: cpu time 0.0163: real time 0.0164 FORNLD: cpu time 973.5299: real time 975.3401 PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst) ----------------------------------------------------------------------------- -0.00095 -0.05529 48.53876 ( -0.00002 0.00003 1.91267) -0.05524 0.00061 0.00105 ( 0.00003 -0.00002 -0.00000) 48.53872 0.00104 0.00089 ( 1.91267 -0.00000 -0.00002) PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2) ----------------------------------------------------------------------------- -0.00001 -0.00066 0.58215 -0.00066 0.00001 0.00001 0.58215 0.00001 0.00001 POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic) ----------------------------------------------------------------------------------------- 1.54402 0.87144 2.52649 2.67226 0.00000 0.00002 ( 0.21284 4.00000) 1.54402 4.43721 7.58140 2.66756 -0.00001 0.00001 ( 0.21284 4.00000) 0.00000 0.01990 10.10826 2.66971 -0.00005 -0.00002 ( 0.21277 4.00000) 0.00000 0.01995 5.05335 2.68535 -0.00001 -0.00003 ( 0.21277 4.00000) 0.00000 3.54577 2.52649 2.67223 -0.00003 -0.00000 ( 0.21284 4.00000) 0.00000 1.76288 7.58140 2.66755 0.00007 -0.00005 ( 0.21284 4.00000) 1.54402 2.69428 10.10826 2.66962 0.00007 0.00004 ( 0.21277 4.00000) 1.54402 2.69428 5.05335 2.68545 -0.00008 0.00002 ( 0.21277 4.00000) 1.54402 6.22009 2.52649 2.67219 0.00002 0.00000 ( 0.21284 4.00000) 1.54402 9.78586 7.58140 2.66761 -0.00002 -0.00001 ( 0.21284 4.00000) 0.00000 5.36860 10.10826 2.66962 0.00000 0.00008 ( 0.21277 4.00000) 0.00000 5.36860 5.05335 2.68550 -0.00004 -0.00003 ( 0.21277 4.00000) 0.00000 8.89442 2.52649 2.67224 0.00000 0.00006 ( 0.21284 4.00000) 0.00000 7.11153 7.58140 2.66760 -0.00001 0.00005 ( 0.21284 4.00000) 1.54402 8.04293 10.10826 2.66963 -0.00012 0.00001 ( 0.21277 4.00000) 1.54402 8.04293 5.05335 2.68535 -0.00005 -0.00002 ( 0.21277 4.00000) 4.63208 0.87144 2.52649 2.67218 0.00002 0.00003 ( 0.21284 4.00000) 4.63208 4.43721 7.58140 2.66754 -0.00004 -0.00004 ( 0.21284 4.00000) 3.08805 0.01990 10.10826 2.66961 0.00000 0.00003 ( 0.21277 4.00000) 3.08805 0.01995 5.05335 2.68544 0.00002 0.00001 ( 0.21277 4.00000) 3.08805 3.54577 2.52649 2.67214 0.00001 0.00003 ( 0.21284 4.00000) 3.08805 1.76288 7.58140 2.66752 -0.00004 -0.00007 ( 0.21284 4.00000) 4.63208 2.69428 10.10826 2.66963 -0.00003 0.00001 ( 0.21277 4.00000) 4.63208 2.69428 5.05335 2.68532 -0.00001 -0.00002 ( 0.21277 4.00000) 4.63208 6.22009 2.52649 2.67228 -0.00002 0.00002 ( 0.21284 4.00000) 4.63208 9.78586 7.58140 2.66759 0.00004 -0.00006 ( 0.21284 4.00000) 3.08805 5.36860 10.10826 2.66957 0.00001 0.00003 ( 0.21277 4.00000) 3.08805 5.36860 5.05335 2.68538 -0.00003 -0.00006 ( 0.21277 4.00000) 3.08805 8.89442 2.52649 2.67217 0.00003 0.00003 ( 0.21284 4.00000) 3.08805 7.11153 7.58140 2.66764 -0.00004 0.00000 ( 0.21284 4.00000) 4.63208 8.04293 10.10826 2.66962 -0.00005 0.00006 ( 0.21277 4.00000) 4.63208 8.04293 5.05335 2.68547 0.00008 0.00004 ( 0.21277 4.00000) 7.72012 0.87144 2.52649 2.67220 -0.00003 0.00005 ( 0.21284 4.00000) 7.72012 4.43721 7.58140 2.66750 0.00002 -0.00005 ( 0.21284 4.00000) 6.17610 0.01990 10.10826 2.66968 -0.00002 0.00001 ( 0.21277 4.00000) 6.17610 0.01995 5.05335 2.68539 -0.00002 -0.00000 ( 0.21277 4.00000) 6.17610 3.54577 2.52649 2.67221 0.00001 -0.00000 ( 0.21284 4.00000) 6.17610 1.76288 7.58140 2.66756 -0.00001 -0.00010 ( 0.21284 4.00000) 7.72012 2.69428 10.10826 2.66960 0.00005 0.00003 ( 0.21277 4.00000) 7.72012 2.69428 5.05335 2.68541 -0.00002 -0.00000 ( 0.21277 4.00000) 7.72012 6.22009 2.52649 2.67218 0.00002 0.00006 ( 0.21284 4.00000) 7.72012 9.78586 7.58140 2.66754 0.00002 -0.00001 ( 0.21284 4.00000) 6.17610 5.36860 10.10826 2.66961 0.00003 0.00005 ( 0.21277 4.00000) 6.17610 5.36860 5.05335 2.68551 -0.00004 -0.00004 ( 0.21277 4.00000) 6.17610 8.89442 2.52649 2.67224 0.00007 0.00004 ( 0.21284 4.00000) 6.17610 7.11153 7.58140 2.66756 -0.00005 0.00001 ( 0.21284 4.00000) 7.72012 8.04293 10.10826 2.66964 -0.00009 -0.00001 ( 0.21277 4.00000) 7.72012 8.04293 5.05335 2.68535 0.00000 -0.00004 ( 0.21277 4.00000) 10.80818 0.87144 2.52649 2.67218 0.00000 0.00005 ( 0.21284 4.00000) 10.80818 4.43721 7.58140 2.66751 -0.00008 0.00000 ( 0.21284 4.00000) 9.26415 0.01990 10.10826 2.66967 -0.00005 0.00004 ( 0.21277 4.00000) 9.26415 0.01995 5.05335 2.68542 -0.00002 0.00002 ( 0.21277 4.00000) 9.26415 3.54577 2.52649 2.67219 0.00001 0.00001 ( 0.21284 4.00000) 9.26415 1.76288 7.58140 2.66752 -0.00002 -0.00009 ( 0.21284 4.00000) 10.80818 2.69428 10.10826 2.66962 -0.00001 0.00004 ( 0.21277 4.00000) 10.80818 2.69428 5.05335 2.68530 -0.00003 -0.00002 ( 0.21277 4.00000) 10.80818 6.22009 2.52649 2.67223 -0.00003 0.00005 ( 0.21284 4.00000) 10.80818 9.78586 7.58140 2.66753 0.00004 -0.00002 ( 0.21284 4.00000) 9.26415 5.36860 10.10826 2.66963 -0.00003 0.00002 ( 0.21277 4.00000) 9.26415 5.36860 5.05335 2.68535 -0.00001 -0.00004 ( 0.21277 4.00000) 9.26415 8.89442 2.52649 2.67221 -0.00001 0.00005 ( 0.21284 4.00000) 9.26415 7.11153 7.58140 2.66763 -0.00003 -0.00002 ( 0.21284 4.00000) 10.80818 8.04293 10.10826 2.66962 -0.00002 0.00005 ( 0.21277 4.00000) 10.80818 8.04293 5.05335 2.68548 0.00002 0.00002 ( 0.21277 4.00000) 1.54402 0.90951 4.42749 -2.69988 0.00015 0.00001 ( -0.08972 4.00000) 1.54402 4.47528 9.48241 -2.68931 -0.00006 0.00007 ( -0.08972 4.00000) 0.00000 10.67932 1.89353 -2.64887 -0.00005 0.00007 ( -0.08955 4.00000) 0.00000 10.67932 6.94843 -2.65077 -0.00001 -0.00009 ( -0.08955 4.00000) 0.00000 3.58383 4.42749 -2.69980 -0.00004 -0.00005 ( -0.08972 4.00000) 0.00000 1.80094 9.48241 -2.68934 0.00004 -0.00005 ( -0.08972 4.00000) 1.54402 2.65634 1.89353 -2.64883 -0.00009 0.00001 ( -0.08955 4.00000) 1.54402 2.65634 6.94843 -2.65089 -0.00000 0.00007 ( -0.08955 4.00000) 1.54402 6.25816 4.42749 -2.69986 -0.00018 0.00005 ( -0.08972 4.00000) 1.54402 9.82393 9.48241 -2.68933 -0.00008 0.00002 ( -0.08972 4.00000) 0.00000 5.33067 1.89353 -2.64894 -0.00004 -0.00001 ( -0.08955 4.00000) 0.00000 5.33067 6.94843 -2.65083 -0.00000 -0.00003 ( -0.08955 4.00000) 0.00000 8.93248 4.42749 -2.69983 -0.00005 0.00004 ( -0.08972 4.00000) 0.00000 7.14959 9.48241 -2.68921 -0.00014 0.00011 ( -0.08972 4.00000) 1.54402 8.00499 1.89353 -2.64890 -0.00008 0.00009 ( -0.08955 4.00000) 1.54402 8.00499 6.94843 -2.65067 -0.00001 0.00003 ( -0.08955 4.00000) 4.63208 0.90951 4.42749 -2.69988 -0.00014 0.00028 ( -0.08972 4.00000) 4.63208 4.47528 9.48241 -2.68931 -0.00009 0.00007 ( -0.08972 4.00000) 3.08805 10.67932 1.89353 -2.64890 -0.00006 0.00010 ( -0.08955 4.00000) 3.08805 10.67932 6.94843 -2.65070 -0.00000 0.00009 ( -0.08955 4.00000) 3.08805 3.58383 4.42749 -2.69985 -0.00006 -0.00003 ( -0.08972 4.00000) 3.08805 1.80094 9.48241 -2.68939 -0.00007 0.00000 ( -0.08972 4.00000) 4.63208 2.65634 1.89353 -2.64893 -0.00011 -0.00001 ( -0.08955 4.00000) 4.63208 2.65634 6.94843 -2.65093 0.00012 -0.00012 ( -0.08955 4.00000) 4.63208 6.25816 4.42749 -2.69988 -0.00003 -0.00005 ( -0.08972 4.00000) 4.63208 9.82393 9.48241 -2.68935 0.00001 -0.00007 ( -0.08972 4.00000) 3.08805 5.33067 1.89353 -2.64894 -0.00009 -0.00000 ( -0.08955 4.00000) 3.08805 5.33067 6.94843 -2.65081 0.00001 0.00010 ( -0.08955 4.00000) 3.08805 8.93248 4.42749 -2.69986 0.00005 -0.00002 ( -0.08972 4.00000) 3.08805 7.14959 9.48241 -2.68937 -0.00013 0.00004 ( -0.08972 4.00000) 4.63208 8.00499 1.89353 -2.64884 -0.00014 -0.00001 ( -0.08955 4.00000) 4.63208 8.00499 6.94843 -2.65067 0.00006 -0.00007 ( -0.08955 4.00000) 7.72012 0.90951 4.42749 -2.70000 0.00013 -0.00001 ( -0.08972 4.00000) 7.72012 4.47528 9.48241 -2.68930 -0.00007 0.00002 ( -0.08972 4.00000) 6.17610 10.67932 1.89353 -2.64890 -0.00009 0.00010 ( -0.08955 4.00000) 6.17610 10.67932 6.94843 -2.65079 -0.00002 0.00002 ( -0.08955 4.00000) 6.17610 3.58383 4.42749 -2.69984 0.00004 -0.00007 ( -0.08972 4.00000) 6.17610 1.80094 9.48241 -2.68940 -0.00001 -0.00001 ( -0.08972 4.00000) 7.72012 2.65634 1.89353 -2.64886 -0.00002 -0.00004 ( -0.08955 4.00000) 7.72012 2.65634 6.94843 -2.65100 -0.00013 -0.00006 ( -0.08955 4.00000) 7.72012 6.25816 4.42749 -2.69985 -0.00020 0.00001 ( -0.08972 4.00000) 7.72012 9.82393 9.48241 -2.68942 0.00001 -0.00004 ( -0.08972 4.00000) 6.17610 5.33067 1.89353 -2.64892 -0.00002 0.00007 ( -0.08955 4.00000) 6.17610 5.33067 6.94843 -2.65082 -0.00003 0.00007 ( -0.08955 4.00000) 6.17610 8.93248 4.42749 -2.69985 0.00007 0.00006 ( -0.08972 4.00000) 6.17610 7.14959 9.48241 -2.68922 -0.00016 -0.00002 ( -0.08972 4.00000) 7.72012 8.00499 1.89353 -2.64890 0.00000 0.00007 ( -0.08955 4.00000) 7.72012 8.00499 6.94843 -2.65067 0.00003 -0.00010 ( -0.08955 4.00000) 10.80818 0.90951 4.42749 -2.69988 -0.00019 0.00008 ( -0.08972 4.00000) 10.80818 4.47528 9.48241 -2.68932 -0.00014 0.00009 ( -0.08972 4.00000) 9.26415 10.67932 1.89353 -2.64893 -0.00007 0.00005 ( -0.08955 4.00000) 9.26415 10.67932 6.94843 -2.65076 0.00000 -0.00002 ( -0.08955 4.00000) 9.26415 3.58383 4.42749 -2.69986 -0.00012 0.00014 ( -0.08972 4.00000) 9.26415 1.80094 9.48241 -2.68931 0.00006 0.00003 ( -0.08972 4.00000) 10.80818 2.65634 1.89353 -2.64887 -0.00010 0.00007 ( -0.08955 4.00000) 10.80818 2.65634 6.94843 -2.65087 -0.00008 -0.00005 ( -0.08955 4.00000) 10.80818 6.25816 4.42749 -2.69995 -0.00004 -0.00023 ( -0.08972 4.00000) 10.80818 9.82393 9.48241 -2.68937 0.00001 -0.00013 ( -0.08972 4.00000) 9.26415 5.33067 1.89353 -2.64891 -0.00005 0.00002 ( -0.08955 4.00000) 9.26415 5.33067 6.94843 -2.65091 -0.00000 -0.00005 ( -0.08955 4.00000) 9.26415 8.93248 4.42749 -2.69983 0.00003 0.00008 ( -0.08972 4.00000) 9.26415 7.14959 9.48241 -2.68932 -0.00009 0.00002 ( -0.08972 4.00000) 10.80818 8.00499 1.89353 -2.64886 -0.00007 0.00003 ( -0.08955 4.00000) 10.80818 8.00499 6.94843 -2.65064 -0.00014 0.00002 ( -0.08955 4.00000) ----------------------------------------------------------------------------------------- total drift (improves with k-points): 0.09459 -0.00340 0.00117 -------------------------------------------------------------------------------------------------------- Linear response to external field, progress : Direction: 2 ----------------------------------------- Iteration 2( 1) --------------------------------------- POT+DIJ: cpu time 4.7690: real time 4.7741 HAMIL1: cpu time 12.5909: real time 12.6010 LRDIAG: cpu time 5.9166: real time 5.9194 LRDIIS: cpu time 31.4475: real time 31.4823 LRDIAG: cpu time 8.3927: real time 8.3982 -------------------------------------------- LOOP: cpu time 63.1170: real time 63.1753 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 = -22.48612537 --------------------------------------------------- free energy TOTEN = -22.48612537 eV energy without entropy = -22.48612537 ----------------------------------------- Iteration 2( 2) --------------------------------------- POT+DIJ: cpu time 6.1057: real time 6.1274 HAMIL1: cpu time 13.6607: real time 13.7099 LRDIAG: cpu time 6.3766: real time 6.3999 LRDIIS: cpu time 33.3038: real time 33.4382 LRDIAG: cpu time 9.4663: real time 9.4945 MIXING: cpu time 0.0880: real time 0.0885 -------------------------------------------- LOOP: cpu time 74.2595: real time 74.5332 Broyden mixing: rms(total) = 0.69611E+00 rms(broyden)= 0.69581E+00 rms(prec ) = 0.82043E+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 = -23.07126903 --------------------------------------------------- free energy TOTEN = -23.07126903 eV energy without entropy = -23.07126903 ----------------------------------------- Iteration 2( 3) --------------------------------------- POT+DIJ: cpu time 6.1775: real time 6.2016 HAMIL1: cpu time 14.1563: real time 14.2158 LRDIAG: cpu time 6.2897: real time 6.3149 LRDIIS: cpu time 33.6999: real time 33.8298 LRDIAG: cpu time 5.8714: real time 5.8894 MIXING: cpu time 0.0968: real time 0.0974 -------------------------------------------- LOOP: cpu time 71.5363: real time 71.8117 Broyden mixing: rms(total) = 0.41089E+00 rms(broyden)= 0.41087E+00 rms(prec ) = 0.47810E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3574 2.3574 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.43873051 -V(xc)+E(xc) XCENC = 0.25276815 PAW double counting = 1.95398085 -1.95182191 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.23596830 --------------------------------------------------- free energy TOTEN = -22.41977172 eV energy without entropy = -22.41977172 ----------------------------------------- Iteration 2( 4) --------------------------------------- POT+DIJ: cpu time 4.9301: real time 4.9470 HAMIL1: cpu time 15.0498: real time 15.1324 LRDIAG: cpu time 6.1556: real time 6.1773 LRDIIS: cpu time 29.0730: real time 29.1142 LRDIAG: cpu time 5.5003: real time 5.5037 MIXING: cpu time 0.0566: real time 0.0566 -------------------------------------------- LOOP: cpu time 65.6247: real time 65.7946 Broyden mixing: rms(total) = 0.64190E-01 rms(broyden)= 0.64184E-01 rms(prec ) = 0.72915E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.2118 2.0407 2.3829 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.32875992 -V(xc)+E(xc) XCENC = 1.41620425 PAW double counting = 10.46154767 -10.44823051 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.42971938 --------------------------------------------------- free energy TOTEN = -22.32895789 eV energy without entropy = -22.32895789 ----------------------------------------- Iteration 2( 5) --------------------------------------- POT+DIJ: cpu time 4.0677: real time 4.0735 HAMIL1: cpu time 12.9109: real time 12.9280 LRDIAG: cpu time 5.8105: real time 5.8180 LRDIIS: cpu time 28.7760: real time 28.8259 LRDIAG: cpu time 5.4501: real time 5.4569 MIXING: cpu time 0.0754: real time 0.0757 -------------------------------------------- LOOP: cpu time 61.9358: real time 62.0301 Broyden mixing: rms(total) = 0.80191E-02 rms(broyden)= 0.80174E-02 rms(prec ) = 0.87816E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0108 1.4659 2.4654 2.1012 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.40694420 -V(xc)+E(xc) XCENC = 1.54811237 PAW double counting = 10.39624098 -10.38076185 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52132622 --------------------------------------------------- free energy TOTEN = -22.36467892 eV energy without entropy = -22.36467892 ----------------------------------------- Iteration 2( 6) --------------------------------------- POT+DIJ: cpu time 3.5459: real time 3.5525 HAMIL1: cpu time 12.4237: real time 12.4435 LRDIAG: cpu time 5.8376: real time 5.8456 LRDIIS: cpu time 30.1340: real time 30.1818 LRDIAG: cpu time 5.4823: real time 5.4860 MIXING: cpu time 0.0652: real time 0.0655 -------------------------------------------- LOOP: cpu time 62.5867: real time 62.6764 Broyden mixing: rms(total) = 0.37081E-02 rms(broyden)= 0.37075E-02 rms(prec ) = 0.39875E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0403 1.0412 1.8281 2.7451 2.5467 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41904117 -V(xc)+E(xc) XCENC = 1.56216940 PAW double counting = 10.18792414 -10.17247809 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52849015 --------------------------------------------------- free energy TOTEN = -22.36991587 eV energy without entropy = -22.36991587 ----------------------------------------- Iteration 2( 7) --------------------------------------- POT+DIJ: cpu time 3.3369: real time 3.3417 HAMIL1: cpu time 12.7464: real time 12.7564 LRDIAG: cpu time 5.7967: real time 5.8033 LRDIIS: cpu time 29.4356: real time 29.4774 LRDIAG: cpu time 5.4691: real time 5.4715 MIXING: cpu time 0.0504: real time 0.0505 -------------------------------------------- LOOP: cpu time 61.6726: real time 61.7417 Broyden mixing: rms(total) = 0.71436E-03 rms(broyden)= 0.71409E-03 rms(prec ) = 0.88773E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8854 2.7685 2.4010 2.0139 0.9773 1.2662 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42213473 -V(xc)+E(xc) XCENC = 1.56788711 PAW double counting = 10.00977329 -9.99441347 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53407013 --------------------------------------------------- free energy TOTEN = -22.37295793 eV energy without entropy = -22.37295793 ----------------------------------------- Iteration 2( 8) --------------------------------------- POT+DIJ: cpu time 3.9712: real time 3.9784 HAMIL1: cpu time 12.0506: real time 12.0677 LRDIAG: cpu time 5.7849: real time 5.7929 LRDIIS: cpu time 30.4009: real time 30.4504 LRDIAG: cpu time 5.8832: real time 5.8879 MIXING: cpu time 0.0515: real time 0.0517 -------------------------------------------- LOOP: cpu time 63.0091: real time 63.0976 Broyden mixing: rms(total) = 0.25892E-03 rms(broyden)= 0.25881E-03 rms(prec ) = 0.30664E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7635 2.8749 2.4498 1.9441 1.4144 0.9488 0.9488 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42553155 -V(xc)+E(xc) XCENC = 1.56945775 PAW double counting = 10.01447640 -9.99911780 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53246702 --------------------------------------------------- free energy TOTEN = -22.37318222 eV energy without entropy = -22.37318222 ----------------------------------------- Iteration 2( 9) --------------------------------------- POT+DIJ: cpu time 4.2336: real time 4.2393 HAMIL1: cpu time 12.5991: real time 12.6118 LRDIAG: cpu time 5.7467: real time 5.7529 LRDIIS: cpu time 30.6699: real time 30.7085 LRDIAG: cpu time 5.4071: real time 5.4099 MIXING: cpu time 0.0303: real time 0.0303 -------------------------------------------- LOOP: cpu time 63.5509: real time 63.6214 Broyden mixing: rms(total) = 0.87413E-04 rms(broyden)= 0.87394E-04 rms(prec ) = 0.94767E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7953 2.8511 2.4451 2.1520 1.8195 1.3112 1.0540 0.9341 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42497037 -V(xc)+E(xc) XCENC = 1.56941599 PAW double counting = 10.00908589 -9.99372473 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53308734 --------------------------------------------------- free energy TOTEN = -22.37328057 eV energy without entropy = -22.37328057 ----------------------------------------- Iteration 2( 10) --------------------------------------- POT+DIJ: cpu time 4.9937: real time 4.9998 HAMIL1: cpu time 12.2479: real time 12.2613 LRDIAG: cpu time 5.9309: real time 5.9370 LRDIIS: cpu time 33.1198: real time 33.1595 LRDIAG: cpu time 5.5542: real time 5.5580 MIXING: cpu time 0.0741: real time 0.0741 -------------------------------------------- LOOP: cpu time 66.8239: real time 66.8981 Broyden mixing: rms(total) = 0.27730E-04 rms(broyden)= 0.27727E-04 rms(prec ) = 0.32603E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7518 2.9121 2.4790 2.3432 1.9834 1.1774 1.1774 0.9708 0.9708 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42497407 -V(xc)+E(xc) XCENC = 1.56941598 PAW double counting = 10.01185639 -9.99649149 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53309651 --------------------------------------------------- free energy TOTEN = -22.37328971 eV energy without entropy = -22.37328971 ----------------------------------------- Iteration 2( 11) --------------------------------------- POT+DIJ: cpu time 5.3170: real time 5.3295 HAMIL1: cpu time 13.0190: real time 13.0369 LRDIAG: cpu time 6.0651: real time 6.0731 LRDIIS: cpu time 34.2286: real time 34.2762 LRDIAG: cpu time 5.6726: real time 5.6731 MIXING: cpu time 0.0902: real time 0.0904 -------------------------------------------- LOOP: cpu time 69.7675: real time 69.8538 Broyden mixing: rms(total) = 0.11242E-04 rms(broyden)= 0.11239E-04 rms(prec ) = 0.13243E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7274 2.8906 2.5984 2.4459 1.9426 1.6088 1.1023 1.1023 0.9278 0.9278 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42492904 -V(xc)+E(xc) XCENC = 1.56942080 PAW double counting = 10.01228577 -9.99691963 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53315629 --------------------------------------------------- free energy TOTEN = -22.37329839 eV energy without entropy = -22.37329839 ----------------------------------------- Iteration 2( 12) --------------------------------------- POT+DIJ: cpu time 4.2493: real time 4.2559 HAMIL1: cpu time 12.3763: real time 12.3872 LRDIAG: cpu time 6.5583: real time 6.5607 LRDIIS: cpu time 36.3323: real time 36.3764 LRDIAG: cpu time 6.2873: real time 6.2868 MIXING: cpu time 0.0547: real time 0.0548 -------------------------------------------- LOOP: cpu time 71.6753: real time 71.7382 Broyden mixing: rms(total) = 0.33171E-05 rms(broyden)= 0.33160E-05 rms(prec ) = 0.37852E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7009 2.9196 2.6494 2.4391 2.0575 1.8147 1.2952 1.0754 0.9855 0.8862 0.8862 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42493771 -V(xc)+E(xc) XCENC = 1.56942001 PAW double counting = 10.01252842 -9.99716232 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53314653 --------------------------------------------------- free energy TOTEN = -22.37329812 eV energy without entropy = -22.37329812 ----------------------------------------- Iteration 2( 13) --------------------------------------- POT+DIJ: cpu time 5.0202: real time 5.0237 HAMIL1: cpu time 12.5885: real time 12.6011 LRDIAG: cpu time 6.2141: real time 6.2178 LRDIIS: cpu time 37.3399: real time 37.3763 LRDIAG: cpu time 5.5710: real time 5.5708 MIXING: cpu time 0.0637: real time 0.0638 -------------------------------------------- LOOP: cpu time 72.9117: real time 72.9667 Broyden mixing: rms(total) = 0.20567E-05 rms(broyden)= 0.20563E-05 rms(prec ) = 0.25186E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6627 2.9307 2.6939 2.4407 2.1481 1.8984 1.2534 1.2534 0.9897 0.9897 0.9415 0.7496 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42493775 -V(xc)+E(xc) XCENC = 1.56942070 PAW double counting = 10.01260584 -9.99723974 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53314769 --------------------------------------------------- free energy TOTEN = -22.37329863 eV energy without entropy = -22.37329863 ----------------------------------------- Iteration 2( 14) --------------------------------------- POT+DIJ: cpu time 4.7793: real time 4.7825 HAMIL1: cpu time 13.1271: real time 13.1379 LRDIAG: cpu time 6.0406: real time 6.0425 LRDIIS: cpu time 38.0965: real time 38.1272 LRDIAG: cpu time 6.1773: real time 6.1784 MIXING: cpu time 0.0614: real time 0.0614 -------------------------------------------- LOOP: cpu time 73.2214: real time 73.2713 Broyden mixing: rms(total) = 0.59177E-06 rms(broyden)= 0.59134E-06 rms(prec ) = 0.65036E-06 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5988 2.9316 2.6995 2.4302 2.1988 1.8998 1.2815 1.2815 1.0177 1.0177 0.9438 0.7906 0.6925 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42494030 -V(xc)+E(xc) XCENC = 1.56942118 PAW double counting = 10.01261309 -9.99724703 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53314547 --------------------------------------------------- free energy TOTEN = -22.37329853 eV energy without entropy = -22.37329853 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 2 : 0.001 44.348 0.057 dielectric tensor component 2 : 0.000 7.007 0.008 -------------------------------------------------------------------------------------------------------- FORLOC: cpu time 0.0329: real time 0.0329 FORNL : cpu time 15.6774: real time 15.6752 STRESS: cpu time 25.2026: real time 25.2255 FORCOR: cpu time 0.0668: real time 0.0669 OFIELD: cpu time 0.0084: real time 0.0083 FORLOC: cpu time 0.0320: real time 0.0322 FORNL : cpu time 15.7052: real time 15.7088 STRESS: cpu time 25.3996: real time 25.4178 FORCOR: cpu time 0.0702: real time 0.0702 OFIELD: cpu time 0.0177: real time 0.0176 FORNLD: cpu time 871.9032: real time 872.8737 PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst) ----------------------------------------------------------------------------- -0.06358 0.00053 -0.00007 ( 0.00399 0.00000 0.00000) 0.00054 -0.17347 48.48021 ( 0.00000 0.00451 1.91136) -0.00005 48.48022 0.12080 ( 0.00000 1.91136 0.00059) PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2) ----------------------------------------------------------------------------- -0.00076 0.00001 -0.00000 0.00001 -0.00208 0.58145 -0.00000 0.58145 0.00145 POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic) ----------------------------------------------------------------------------------------- 1.54402 0.87144 2.52649 -0.00004 2.66803 0.00955 ( 0.21284 4.00000) 1.54402 4.43721 7.58140 -0.00001 2.67257 0.00960 ( 0.21284 4.00000) 0.00000 0.01990 10.10826 0.00001 2.68587 -0.00760 ( 0.21277 4.00000) 0.00000 0.01995 5.05335 -0.00002 2.67015 -0.00820 ( 0.21277 4.00000) 0.00000 3.54577 2.52649 0.00000 2.66797 0.00951 ( 0.21284 4.00000) 0.00000 1.76288 7.58140 0.00000 2.67265 0.00954 ( 0.21284 4.00000) 1.54402 2.69428 10.10826 -0.00005 2.68595 -0.00762 ( 0.21277 4.00000) 1.54402 2.69428 5.05335 0.00002 2.67021 -0.00816 ( 0.21277 4.00000) 1.54402 6.22009 2.52649 -0.00006 2.66799 0.00951 ( 0.21284 4.00000) 1.54402 9.78586 7.58140 0.00001 2.67275 0.00955 ( 0.21284 4.00000) 0.00000 5.36860 10.10826 -0.00000 2.68602 -0.00778 ( 0.21277 4.00000) 0.00000 5.36860 5.05335 -0.00006 2.67018 -0.00818 ( 0.21277 4.00000) 0.00000 8.89442 2.52649 -0.00001 2.66805 0.00953 ( 0.21284 4.00000) 0.00000 7.11153 7.58140 -0.00000 2.67264 0.00964 ( 0.21284 4.00000) 1.54402 8.04293 10.10826 -0.00002 2.68588 -0.00771 ( 0.21277 4.00000) 1.54402 8.04293 5.05335 -0.00002 2.67022 -0.00827 ( 0.21277 4.00000) 4.63208 0.87144 2.52649 -0.00002 2.66804 0.00954 ( 0.21284 4.00000) 4.63208 4.43721 7.58140 0.00001 2.67258 0.00959 ( 0.21284 4.00000) 3.08805 0.01990 10.10826 0.00002 2.68587 -0.00759 ( 0.21277 4.00000) 3.08805 0.01995 5.05335 -0.00003 2.67017 -0.00813 ( 0.21277 4.00000) 3.08805 3.54577 2.52649 -0.00001 2.66795 0.00954 ( 0.21284 4.00000) 3.08805 1.76288 7.58140 0.00001 2.67261 0.00951 ( 0.21284 4.00000) 4.63208 2.69428 10.10826 -0.00006 2.68592 -0.00763 ( 0.21277 4.00000) 4.63208 2.69428 5.05335 -0.00002 2.67019 -0.00812 ( 0.21277 4.00000) 4.63208 6.22009 2.52649 0.00006 2.66803 0.00946 ( 0.21284 4.00000) 4.63208 9.78586 7.58140 -0.00000 2.67272 0.00955 ( 0.21284 4.00000) 3.08805 5.36860 10.10826 -0.00002 2.68603 -0.00775 ( 0.21277 4.00000) 3.08805 5.36860 5.05335 -0.00001 2.67021 -0.00817 ( 0.21277 4.00000) 3.08805 8.89442 2.52649 -0.00002 2.66800 0.00954 ( 0.21284 4.00000) 3.08805 7.11153 7.58140 0.00003 2.67262 0.00966 ( 0.21284 4.00000) 4.63208 8.04293 10.10826 0.00001 2.68590 -0.00771 ( 0.21277 4.00000) 4.63208 8.04293 5.05335 -0.00001 2.67021 -0.00817 ( 0.21277 4.00000) 7.72012 0.87144 2.52649 0.00005 2.66798 0.00953 ( 0.21284 4.00000) 7.72012 4.43721 7.58140 -0.00008 2.67257 0.00959 ( 0.21284 4.00000) 6.17610 0.01990 10.10826 0.00004 2.68585 -0.00757 ( 0.21277 4.00000) 6.17610 0.01995 5.05335 0.00004 2.67015 -0.00814 ( 0.21277 4.00000) 6.17610 3.54577 2.52649 0.00001 2.66797 0.00951 ( 0.21284 4.00000) 6.17610 1.76288 7.58140 -0.00002 2.67260 0.00946 ( 0.21284 4.00000) 7.72012 2.69428 10.10826 -0.00001 2.68595 -0.00760 ( 0.21277 4.00000) 7.72012 2.69428 5.05335 -0.00001 2.67017 -0.00818 ( 0.21277 4.00000) 7.72012 6.22009 2.52649 0.00000 2.66800 0.00945 ( 0.21284 4.00000) 7.72012 9.78586 7.58140 -0.00004 2.67270 0.00955 ( 0.21284 4.00000) 6.17610 5.36860 10.10826 -0.00001 2.68600 -0.00771 ( 0.21277 4.00000) 6.17610 5.36860 5.05335 0.00001 2.67018 -0.00815 ( 0.21277 4.00000) 6.17610 8.89442 2.52649 -0.00001 2.66801 0.00954 ( 0.21284 4.00000) 6.17610 7.11153 7.58140 0.00002 2.67258 0.00959 ( 0.21284 4.00000) 7.72012 8.04293 10.10826 0.00005 2.68594 -0.00767 ( 0.21277 4.00000) 7.72012 8.04293 5.05335 0.00001 2.67023 -0.00820 ( 0.21277 4.00000) 10.80818 0.87144 2.52649 -0.00005 2.66803 0.00953 ( 0.21284 4.00000) 10.80818 4.43721 7.58140 0.00002 2.67255 0.00961 ( 0.21284 4.00000) 9.26415 0.01990 10.10826 -0.00003 2.68589 -0.00750 ( 0.21277 4.00000) 9.26415 0.01995 5.05335 0.00002 2.67018 -0.00816 ( 0.21277 4.00000) 9.26415 3.54577 2.52649 0.00002 2.66797 0.00944 ( 0.21284 4.00000) 9.26415 1.76288 7.58140 -0.00004 2.67262 0.00955 ( 0.21284 4.00000) 10.80818 2.69428 10.10826 0.00001 2.68595 -0.00761 ( 0.21277 4.00000) 10.80818 2.69428 5.05335 0.00004 2.67019 -0.00817 ( 0.21277 4.00000) 10.80818 6.22009 2.52649 0.00003 2.66801 0.00948 ( 0.21284 4.00000) 10.80818 9.78586 7.58140 -0.00002 2.67272 0.00957 ( 0.21284 4.00000) 9.26415 5.36860 10.10826 -0.00000 2.68604 -0.00772 ( 0.21277 4.00000) 9.26415 5.36860 5.05335 0.00002 2.67022 -0.00818 ( 0.21277 4.00000) 9.26415 8.89442 2.52649 -0.00001 2.66804 0.00954 ( 0.21284 4.00000) 9.26415 7.11153 7.58140 -0.00003 2.67266 0.00967 ( 0.21284 4.00000) 10.80818 8.04293 10.10826 -0.00000 2.68592 -0.00767 ( 0.21277 4.00000) 10.80818 8.04293 5.05335 -0.00003 2.67023 -0.00823 ( 0.21277 4.00000) 1.54402 0.90951 4.42749 -0.00007 -2.68914 0.00389 ( -0.08972 4.00000) 1.54402 4.47528 9.48241 -0.00003 -2.69984 0.00389 ( -0.08972 4.00000) 0.00000 10.67932 1.89353 0.00001 -2.65042 -0.00569 ( -0.08955 4.00000) 0.00000 10.67932 6.94843 0.00004 -2.64869 -0.00531 ( -0.08955 4.00000) 0.00000 3.58383 4.42749 -0.00011 -2.68905 0.00394 ( -0.08972 4.00000) 0.00000 1.80094 9.48241 -0.00013 -2.69962 0.00406 ( -0.08972 4.00000) 1.54402 2.65634 1.89353 -0.00013 -2.65033 -0.00576 ( -0.08955 4.00000) 1.54402 2.65634 6.94843 -0.00012 -2.64862 -0.00540 ( -0.08955 4.00000) 1.54402 6.25816 4.42749 0.00001 -2.68907 0.00416 ( -0.08972 4.00000) 1.54402 9.82393 9.48241 -0.00005 -2.69970 0.00416 ( -0.08972 4.00000) 0.00000 5.33067 1.89353 -0.00003 -2.65047 -0.00584 ( -0.08955 4.00000) 0.00000 5.33067 6.94843 -0.00007 -2.64882 -0.00526 ( -0.08955 4.00000) 0.00000 8.93248 4.42749 -0.00014 -2.68919 0.00395 ( -0.08972 4.00000) 0.00000 7.14959 9.48241 -0.00001 -2.69970 0.00404 ( -0.08972 4.00000) 1.54402 8.00499 1.89353 -0.00010 -2.65044 -0.00587 ( -0.08955 4.00000) 1.54402 8.00499 6.94843 -0.00002 -2.64872 -0.00527 ( -0.08955 4.00000) 4.63208 0.90951 4.42749 -0.00004 -2.68903 0.00390 ( -0.08972 4.00000) 4.63208 4.47528 9.48241 -0.00006 -2.69981 0.00392 ( -0.08972 4.00000) 3.08805 10.67932 1.89353 -0.00005 -2.65032 -0.00575 ( -0.08955 4.00000) 3.08805 10.67932 6.94843 0.00003 -2.64862 -0.00535 ( -0.08955 4.00000) 3.08805 3.58383 4.42749 -0.00008 -2.68904 0.00398 ( -0.08972 4.00000) 3.08805 1.80094 9.48241 -0.00010 -2.69978 0.00400 ( -0.08972 4.00000) 4.63208 2.65634 1.89353 -0.00014 -2.65049 -0.00593 ( -0.08955 4.00000) 4.63208 2.65634 6.94843 -0.00002 -2.64876 -0.00540 ( -0.08955 4.00000) 4.63208 6.25816 4.42749 0.00003 -2.68912 0.00412 ( -0.08972 4.00000) 4.63208 9.82393 9.48241 -0.00019 -2.69977 0.00406 ( -0.08972 4.00000) 3.08805 5.33067 1.89353 0.00002 -2.65050 -0.00593 ( -0.08955 4.00000) 3.08805 5.33067 6.94843 0.00011 -2.64881 -0.00516 ( -0.08955 4.00000) 3.08805 8.93248 4.42749 -0.00009 -2.68918 0.00396 ( -0.08972 4.00000) 3.08805 7.14959 9.48241 -0.00015 -2.69977 0.00410 ( -0.08972 4.00000) 4.63208 8.00499 1.89353 0.00004 -2.65043 -0.00594 ( -0.08955 4.00000) 4.63208 8.00499 6.94843 -0.00003 -2.64871 -0.00525 ( -0.08955 4.00000) 7.72012 0.90951 4.42749 -0.00007 -2.68911 0.00385 ( -0.08972 4.00000) 7.72012 4.47528 9.48241 -0.00002 -2.69980 0.00384 ( -0.08972 4.00000) 6.17610 10.67932 1.89353 0.00001 -2.65043 -0.00578 ( -0.08955 4.00000) 6.17610 10.67932 6.94843 0.00004 -2.64874 -0.00528 ( -0.08955 4.00000) 6.17610 3.58383 4.42749 0.00005 -2.68904 0.00399 ( -0.08972 4.00000) 6.17610 1.80094 9.48241 -0.00013 -2.69968 0.00406 ( -0.08972 4.00000) 7.72012 2.65634 1.89353 -0.00007 -2.65041 -0.00579 ( -0.08955 4.00000) 7.72012 2.65634 6.94843 -0.00004 -2.64879 -0.00536 ( -0.08955 4.00000) 7.72012 6.25816 4.42749 -0.00002 -2.68911 0.00409 ( -0.08972 4.00000) 7.72012 9.82393 9.48241 -0.00004 -2.69970 0.00415 ( -0.08972 4.00000) 6.17610 5.33067 1.89353 -0.00005 -2.65046 -0.00600 ( -0.08955 4.00000) 6.17610 5.33067 6.94843 0.00002 -2.64893 -0.00518 ( -0.08955 4.00000) 6.17610 8.93248 4.42749 -0.00012 -2.68915 0.00391 ( -0.08972 4.00000) 6.17610 7.14959 9.48241 -0.00009 -2.69972 0.00406 ( -0.08972 4.00000) 7.72012 8.00499 1.89353 -0.00001 -2.65048 -0.00588 ( -0.08955 4.00000) 7.72012 8.00499 6.94843 -0.00003 -2.64884 -0.00533 ( -0.08955 4.00000) 10.80818 0.90951 4.42749 -0.00003 -2.68911 0.00388 ( -0.08972 4.00000) 10.80818 4.47528 9.48241 0.00002 -2.69978 0.00391 ( -0.08972 4.00000) 9.26415 10.67932 1.89353 -0.00013 -2.65041 -0.00572 ( -0.08955 4.00000) 9.26415 10.67932 6.94843 -0.00005 -2.64867 -0.00537 ( -0.08955 4.00000) 9.26415 3.58383 4.42749 0.00000 -2.68905 0.00386 ( -0.08972 4.00000) 9.26415 1.80094 9.48241 -0.00015 -2.69968 0.00416 ( -0.08972 4.00000) 10.80818 2.65634 1.89353 -0.00008 -2.65048 -0.00582 ( -0.08955 4.00000) 10.80818 2.65634 6.94843 -0.00003 -2.64872 -0.00535 ( -0.08955 4.00000) 10.80818 6.25816 4.42749 0.00003 -2.68914 0.00408 ( -0.08972 4.00000) 10.80818 9.82393 9.48241 -0.00008 -2.69972 0.00413 ( -0.08972 4.00000) 9.26415 5.33067 1.89353 -0.00001 -2.65054 -0.00608 ( -0.08955 4.00000) 9.26415 5.33067 6.94843 -0.00000 -2.64887 -0.00530 ( -0.08955 4.00000) 9.26415 8.93248 4.42749 -0.00000 -2.68922 0.00394 ( -0.08972 4.00000) 9.26415 7.14959 9.48241 -0.00010 -2.69963 0.00410 ( -0.08972 4.00000) 10.80818 8.00499 1.89353 -0.00003 -2.65041 -0.00590 ( -0.08955 4.00000) 10.80818 8.00499 6.94843 -0.00008 -2.64872 -0.00526 ( -0.08955 4.00000) ----------------------------------------------------------------------------------------- total drift (improves with k-points): -0.00331 0.13969 0.00188 -------------------------------------------------------------------------------------------------------- Linear response to external field, progress : Direction: 3 ----------------------------------------- Iteration 3( 1) --------------------------------------- POT+DIJ: cpu time 4.6769: real time 4.6863 HAMIL1: cpu time 13.9256: real time 13.9308 LRDIAG: cpu time 5.7812: real time 5.7837 LRDIIS: cpu time 31.6155: real time 31.6493 LRDIAG: cpu time 8.2762: real time 8.2841 -------------------------------------------- LOOP: cpu time 64.2758: real time 64.3347 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 = -23.43541928 --------------------------------------------------- free energy TOTEN = -23.43541928 eV energy without entropy = -23.43541928 ----------------------------------------- Iteration 3( 2) --------------------------------------- POT+DIJ: cpu time 5.5498: real time 5.5563 HAMIL1: cpu time 12.3543: real time 12.3668 LRDIAG: cpu time 6.5891: real time 6.5961 LRDIIS: cpu time 28.0070: real time 28.0383 LRDIAG: cpu time 8.7074: real time 8.7124 MIXING: cpu time 0.0960: real time 0.0961 -------------------------------------------- LOOP: cpu time 66.6978: real time 66.7615 Broyden mixing: rms(total) = 0.70101E+00 rms(broyden)= 0.70061E+00 rms(prec ) = 0.82288E+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 = -24.15545616 --------------------------------------------------- free energy TOTEN = -24.15545616 eV energy without entropy = -24.15545616 ----------------------------------------- Iteration 3( 3) --------------------------------------- POT+DIJ: cpu time 4.6508: real time 4.6541 HAMIL1: cpu time 12.3444: real time 12.3559 LRDIAG: cpu time 6.9980: real time 7.0012 LRDIIS: cpu time 28.0009: real time 28.0380 LRDIAG: cpu time 5.9683: real time 5.9695 MIXING: cpu time 0.0859: real time 0.0861 -------------------------------------------- LOOP: cpu time 63.3223: real time 63.3812 Broyden mixing: rms(total) = 0.41499E+00 rms(broyden)= 0.41496E+00 rms(prec ) = 0.48124E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3723 2.3723 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.43542950 -V(xc)+E(xc) XCENC = 0.25530752 PAW double counting = 1.95255908 -1.95018238 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -23.35481163 --------------------------------------------------- free energy TOTEN = -23.53255691 eV energy without entropy = -23.53255691 ----------------------------------------- Iteration 3( 4) --------------------------------------- POT+DIJ: cpu time 5.2104: real time 5.2148 HAMIL1: cpu time 12.3451: real time 12.3544 LRDIAG: cpu time 5.7594: real time 5.7624 LRDIIS: cpu time 28.6325: real time 28.6693 LRDIAG: cpu time 5.4833: real time 5.4845 MIXING: cpu time 0.0671: real time 0.0673 -------------------------------------------- LOOP: cpu time 62.5151: real time 62.5713 Broyden mixing: rms(total) = 0.62736E-01 rms(broyden)= 0.62731E-01 rms(prec ) = 0.71385E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1965 1.9969 2.3962 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.33803171 -V(xc)+E(xc) XCENC = 1.44287302 PAW double counting = 10.67182990 -10.65718471 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.57009967 --------------------------------------------------- free energy TOTEN = -23.45061317 eV energy without entropy = -23.45061317 ----------------------------------------- Iteration 3( 5) --------------------------------------- POT+DIJ: cpu time 4.5287: real time 4.5331 HAMIL1: cpu time 12.3592: real time 12.3708 LRDIAG: cpu time 6.1032: real time 6.1044 LRDIIS: cpu time 29.1831: real time 29.2146 LRDIAG: cpu time 5.5179: real time 5.5203 MIXING: cpu time 0.0816: real time 0.0817 -------------------------------------------- LOOP: cpu time 62.7274: real time 62.7815 Broyden mixing: rms(total) = 0.92206E-02 rms(broyden)= 0.92185E-02 rms(prec ) = 0.10219E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0010 1.4472 2.4404 2.1154 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41349185 -V(xc)+E(xc) XCENC = 1.56862786 PAW double counting = 10.74211092 -10.72534047 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65535558 --------------------------------------------------- free energy TOTEN = -23.48344912 eV energy without entropy = -23.48344912 ----------------------------------------- Iteration 3( 6) --------------------------------------- POT+DIJ: cpu time 5.3715: real time 5.3754 HAMIL1: cpu time 12.9139: real time 12.9233 LRDIAG: cpu time 5.8842: real time 5.8896 LRDIIS: cpu time 29.5101: real time 29.5437 LRDIAG: cpu time 5.4845: real time 5.4880 MIXING: cpu time 0.0789: real time 0.0791 -------------------------------------------- LOOP: cpu time 64.1495: real time 64.2076 Broyden mixing: rms(total) = 0.37676E-02 rms(broyden)= 0.37667E-02 rms(prec ) = 0.40950E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8902 0.9823 2.4461 2.4461 1.6862 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42356073 -V(xc)+E(xc) XCENC = 1.58269234 PAW double counting = 10.53518134 -10.51842346 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.66480756 --------------------------------------------------- free energy TOTEN = -23.48891809 eV energy without entropy = -23.48891809 ----------------------------------------- Iteration 3( 7) --------------------------------------- POT+DIJ: cpu time 4.4877: real time 4.4914 HAMIL1: cpu time 12.0369: real time 12.0461 LRDIAG: cpu time 5.9131: real time 5.9172 LRDIIS: cpu time 30.1315: real time 30.1627 LRDIAG: cpu time 5.9259: real time 5.9295 MIXING: cpu time 0.0425: real time 0.0425 -------------------------------------------- LOOP: cpu time 63.7654: real time 63.8212 Broyden mixing: rms(total) = 0.13331E-02 rms(broyden)= 0.13330E-02 rms(prec ) = 0.15322E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8893 2.7809 2.4178 1.9799 0.9702 1.2978 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42666237 -V(xc)+E(xc) XCENC = 1.58729664 PAW double counting = 10.41416982 -10.39747138 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.66848436 --------------------------------------------------- free energy TOTEN = -23.49115165 eV energy without entropy = -23.49115165 ----------------------------------------- Iteration 3( 8) --------------------------------------- POT+DIJ: cpu time 4.9001: real time 4.9046 HAMIL1: cpu time 13.1468: real time 13.1586 LRDIAG: cpu time 5.8087: real time 5.8114 LRDIIS: cpu time 30.2481: real time 30.2905 LRDIAG: cpu time 5.4428: real time 5.4480 MIXING: cpu time 0.0612: real time 0.0613 -------------------------------------------- LOOP: cpu time 64.5076: real time 64.5774 Broyden mixing: rms(total) = 0.18932E-03 rms(broyden)= 0.18915E-03 rms(prec ) = 0.21651E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7863 2.8689 2.4542 1.9280 1.3906 1.0382 1.0382 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43106700 -V(xc)+E(xc) XCENC = 1.59068896 PAW double counting = 10.36554369 -10.34887305 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.66857959 --------------------------------------------------- free energy TOTEN = -23.49228698 eV energy without entropy = -23.49228698 ----------------------------------------- Iteration 3( 9) --------------------------------------- POT+DIJ: cpu time 4.6340: real time 4.6396 HAMIL1: cpu time 12.5047: real time 12.5148 LRDIAG: cpu time 5.8155: real time 5.8227 LRDIIS: cpu time 31.4509: real time 31.5092 LRDIAG: cpu time 5.6864: real time 5.6897 MIXING: cpu time 0.0522: real time 0.0522 -------------------------------------------- LOOP: cpu time 64.9923: real time 65.0817 Broyden mixing: rms(total) = 0.95348E-04 rms(broyden)= 0.95329E-04 rms(prec ) = 0.10356E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8048 2.8522 2.3930 2.2353 1.8492 1.2801 1.0771 0.9469 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43073885 -V(xc)+E(xc) XCENC = 1.59068369 PAW double counting = 10.36156502 -10.34489253 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.66898685 --------------------------------------------------- free energy TOTEN = -23.49236952 eV energy without entropy = -23.49236952 ----------------------------------------- Iteration 3( 10) --------------------------------------- POT+DIJ: cpu time 4.5303: real time 4.5375 HAMIL1: cpu time 12.4386: real time 12.4594 LRDIAG: cpu time 5.5297: real time 5.5370 LRDIIS: cpu time 32.3995: real time 32.4569 LRDIAG: cpu time 5.4356: real time 5.4398 MIXING: cpu time 0.0557: real time 0.0557 -------------------------------------------- LOOP: cpu time 65.3035: real time 65.4069 Broyden mixing: rms(total) = 0.27609E-04 rms(broyden)= 0.27602E-04 rms(prec ) = 0.32501E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8042 2.9553 2.5387 2.3468 2.0269 1.2937 1.2937 0.9892 0.9892 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43088588 -V(xc)+E(xc) XCENC = 1.59074414 PAW double counting = 10.36450381 -10.34782770 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.66891196 --------------------------------------------------- free energy TOTEN = -23.49237760 eV energy without entropy = -23.49237760 ----------------------------------------- Iteration 3( 11) --------------------------------------- POT+DIJ: cpu time 4.6408: real time 4.6487 HAMIL1: cpu time 12.4089: real time 12.4250 LRDIAG: cpu time 5.7501: real time 5.7595 LRDIIS: cpu time 33.9712: real time 34.0402 LRDIAG: cpu time 5.7504: real time 5.7563 MIXING: cpu time 0.0736: real time 0.0738 -------------------------------------------- LOOP: cpu time 67.6994: real time 67.8141 Broyden mixing: rms(total) = 0.16146E-04 rms(broyden)= 0.16144E-04 rms(prec ) = 0.19784E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7174 2.9455 2.6509 2.4250 1.9747 1.3909 1.2578 1.0608 0.9775 0.7738 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43081074 -V(xc)+E(xc) XCENC = 1.59073110 PAW double counting = 10.36486911 -10.34819193 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.66898339 --------------------------------------------------- free energy TOTEN = -23.49238586 eV energy without entropy = -23.49238586 ----------------------------------------- Iteration 3( 12) --------------------------------------- POT+DIJ: cpu time 4.3293: real time 4.3365 HAMIL1: cpu time 12.7756: real time 12.7894 LRDIAG: cpu time 5.7098: real time 5.7146 LRDIIS: cpu time 35.8921: real time 35.9634 LRDIAG: cpu time 5.5926: real time 5.6004 MIXING: cpu time 0.0743: real time 0.0745 -------------------------------------------- LOOP: cpu time 69.3224: real time 69.4347 Broyden mixing: rms(total) = 0.44445E-05 rms(broyden)= 0.44434E-05 rms(prec ) = 0.51230E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7293 2.9740 2.6486 2.4534 2.1120 1.8657 1.3312 0.9883 0.9883 0.9660 0.9660 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43083314 -V(xc)+E(xc) XCENC = 1.59073421 PAW double counting = 10.36510210 -10.34842502 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.66896270 --------------------------------------------------- free energy TOTEN = -23.49238455 eV energy without entropy = -23.49238455 ----------------------------------------- Iteration 3( 13) --------------------------------------- POT+DIJ: cpu time 4.8957: real time 4.9095 HAMIL1: cpu time 12.7768: real time 12.7992 LRDIAG: cpu time 5.9678: real time 5.9755 LRDIIS: cpu time 37.4140: real time 37.4947 LRDIAG: cpu time 5.5874: real time 5.5976 MIXING: cpu time 0.1087: real time 0.1091 -------------------------------------------- LOOP: cpu time 71.6887: real time 71.8311 Broyden mixing: rms(total) = 0.28515E-05 rms(broyden)= 0.28514E-05 rms(prec ) = 0.35862E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7040 3.0395 2.7547 2.4344 2.2748 1.9414 1.2911 1.2911 1.0103 1.0103 0.9434 0.7529 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43084034 -V(xc)+E(xc) XCENC = 1.59073702 PAW double counting = 10.36524129 -10.34856427 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.66895844 --------------------------------------------------- free energy TOTEN = -23.49238474 eV energy without entropy = -23.49238474 ----------------------------------------- Iteration 3( 14) --------------------------------------- POT+DIJ: cpu time 5.2287: real time 5.2378 HAMIL1: cpu time 12.8282: real time 12.8482 LRDIAG: cpu time 5.9708: real time 5.9797 LRDIIS: cpu time 38.5326: real time 38.6122 LRDIAG: cpu time 5.6720: real time 5.6765 MIXING: cpu time 0.0927: real time 0.0928 -------------------------------------------- LOOP: cpu time 73.3132: real time 73.4412 Broyden mixing: rms(total) = 0.62166E-06 rms(broyden)= 0.62021E-06 rms(prec ) = 0.70651E-06 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6479 3.0261 2.7671 2.4036 2.3311 1.9506 1.3318 1.2665 1.0663 1.0663 0.9573 0.8609 0.7473 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43084143 -V(xc)+E(xc) XCENC = 1.59073662 PAW double counting = 10.36524807 -10.34857111 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.66895687 --------------------------------------------------- free energy TOTEN = -23.49238472 eV energy without entropy = -23.49238472 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 3 : -0.000 0.057 46.584 dielectric tensor component 3 : -0.000 0.008 7.310 -------------------------------------------------------------------------------------------------------- FORLOC: cpu time 0.0342: real time 0.0343 FORNL : cpu time 15.5974: real time 15.6007 STRESS: cpu time 25.1595: real time 25.1951 FORCOR: cpu time 0.0688: real time 0.0689 OFIELD: cpu time 0.0149: real time 0.0149 FORLOC: cpu time 0.0322: real time 0.0322 FORNL : cpu time 15.6353: real time 15.6330 STRESS: cpu time 25.4216: real time 25.4633 FORCOR: cpu time 0.0748: real time 0.0749 OFIELD: cpu time 0.0110: real time 0.0111 FORNLD: cpu time 894.8397: real time 896.3748 PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst) ----------------------------------------------------------------------------- 43.45931 -0.00046 -0.00145 ( 1.94828 -0.00000 0.00000) -0.00047 43.37944 0.32365 ( -0.00000 1.94711 0.00035) -0.00147 0.32362-81.53209 ( 0.00000 0.00035 -3.82453) PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2) ----------------------------------------------------------------------------- 0.52123 -0.00001 -0.00002 -0.00001 0.52028 0.00388 -0.00002 0.00388 -0.97786 POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic) ----------------------------------------------------------------------------------------- 1.54402 0.87144 2.52649 -0.00001 0.01156 2.62948 ( 0.21284 4.00000) 1.54402 4.43721 7.58140 0.00002 0.01197 2.62932 ( 0.21284 4.00000) 0.00000 0.01990 10.10826 0.00002 -0.01691 2.90872 ( 0.21277 4.00000) 0.00000 0.01995 5.05335 0.00003 -0.01680 2.90870 ( 0.21277 4.00000) 0.00000 3.54577 2.52649 0.00008 0.01164 2.62957 ( 0.21284 4.00000) 0.00000 1.76288 7.58140 0.00004 0.01204 2.62941 ( 0.21284 4.00000) 1.54402 2.69428 10.10826 -0.00004 -0.01703 2.90856 ( 0.21277 4.00000) 1.54402 2.69428 5.05335 -0.00009 -0.01680 2.90861 ( 0.21277 4.00000) 1.54402 6.22009 2.52649 0.00001 0.01166 2.62945 ( 0.21284 4.00000) 1.54402 9.78586 7.58140 -0.00005 0.01201 2.62935 ( 0.21284 4.00000) 0.00000 5.36860 10.10826 0.00007 -0.01698 2.90855 ( 0.21277 4.00000) 0.00000 5.36860 5.05335 -0.00007 -0.01681 2.90855 ( 0.21277 4.00000) 0.00000 8.89442 2.52649 0.00000 0.01168 2.62939 ( 0.21284 4.00000) 0.00000 7.11153 7.58140 0.00003 0.01202 2.62939 ( 0.21284 4.00000) 1.54402 8.04293 10.10826 0.00004 -0.01704 2.90875 ( 0.21277 4.00000) 1.54402 8.04293 5.05335 0.00009 -0.01680 2.90862 ( 0.21277 4.00000) 4.63208 0.87144 2.52649 0.00003 0.01161 2.62946 ( 0.21284 4.00000) 4.63208 4.43721 7.58140 0.00005 0.01198 2.62936 ( 0.21284 4.00000) 3.08805 0.01990 10.10826 -0.00003 -0.01694 2.90884 ( 0.21277 4.00000) 3.08805 0.01995 5.05335 -0.00001 -0.01683 2.90865 ( 0.21277 4.00000) 3.08805 3.54577 2.52649 0.00009 0.01165 2.62949 ( 0.21284 4.00000) 3.08805 1.76288 7.58140 -0.00003 0.01199 2.62939 ( 0.21284 4.00000) 4.63208 2.69428 10.10826 -0.00005 -0.01705 2.90854 ( 0.21277 4.00000) 4.63208 2.69428 5.05335 -0.00000 -0.01674 2.90860 ( 0.21277 4.00000) 4.63208 6.22009 2.52649 0.00001 0.01165 2.62946 ( 0.21284 4.00000) 4.63208 9.78586 7.58140 0.00004 0.01199 2.62944 ( 0.21284 4.00000) 3.08805 5.36860 10.10826 0.00004 -0.01689 2.90851 ( 0.21277 4.00000) 3.08805 5.36860 5.05335 -0.00003 -0.01681 2.90858 ( 0.21277 4.00000) 3.08805 8.89442 2.52649 0.00002 0.01171 2.62949 ( 0.21284 4.00000) 3.08805 7.11153 7.58140 -0.00005 0.01203 2.62942 ( 0.21284 4.00000) 4.63208 8.04293 10.10826 -0.00005 -0.01706 2.90880 ( 0.21277 4.00000) 4.63208 8.04293 5.05335 0.00006 -0.01682 2.90863 ( 0.21277 4.00000) 7.72012 0.87144 2.52649 -0.00005 0.01154 2.62950 ( 0.21284 4.00000) 7.72012 4.43721 7.58140 -0.00006 0.01201 2.62931 ( 0.21284 4.00000) 6.17610 0.01990 10.10826 -0.00003 -0.01686 2.90867 ( 0.21277 4.00000) 6.17610 0.01995 5.05335 -0.00002 -0.01681 2.90863 ( 0.21277 4.00000) 6.17610 3.54577 2.52649 -0.00004 0.01165 2.62956 ( 0.21284 4.00000) 6.17610 1.76288 7.58140 -0.00003 0.01199 2.62933 ( 0.21284 4.00000) 7.72012 2.69428 10.10826 0.00002 -0.01696 2.90857 ( 0.21277 4.00000) 7.72012 2.69428 5.05335 -0.00002 -0.01689 2.90860 ( 0.21277 4.00000) 7.72012 6.22009 2.52649 0.00000 0.01163 2.62946 ( 0.21284 4.00000) 7.72012 9.78586 7.58140 -0.00004 0.01201 2.62943 ( 0.21284 4.00000) 6.17610 5.36860 10.10826 0.00001 -0.01702 2.90860 ( 0.21277 4.00000) 6.17610 5.36860 5.05335 -0.00004 -0.01680 2.90855 ( 0.21277 4.00000) 6.17610 8.89442 2.52649 -0.00005 0.01163 2.62941 ( 0.21284 4.00000) 6.17610 7.11153 7.58140 -0.00008 0.01197 2.62942 ( 0.21284 4.00000) 7.72012 8.04293 10.10826 0.00004 -0.01696 2.90873 ( 0.21277 4.00000) 7.72012 8.04293 5.05335 0.00007 -0.01680 2.90862 ( 0.21277 4.00000) 10.80818 0.87144 2.52649 0.00001 0.01161 2.62946 ( 0.21284 4.00000) 10.80818 4.43721 7.58140 -0.00001 0.01202 2.62930 ( 0.21284 4.00000) 9.26415 0.01990 10.10826 -0.00005 -0.01696 2.90871 ( 0.21277 4.00000) 9.26415 0.01995 5.05335 -0.00003 -0.01680 2.90866 ( 0.21277 4.00000) 9.26415 3.54577 2.52649 0.00004 0.01157 2.62946 ( 0.21284 4.00000) 9.26415 1.76288 7.58140 -0.00004 0.01201 2.62939 ( 0.21284 4.00000) 10.80818 2.69428 10.10826 0.00002 -0.01698 2.90858 ( 0.21277 4.00000) 10.80818 2.69428 5.05335 -0.00003 -0.01681 2.90867 ( 0.21277 4.00000) 10.80818 6.22009 2.52649 0.00001 0.01165 2.62945 ( 0.21284 4.00000) 10.80818 9.78586 7.58140 -0.00003 0.01199 2.62941 ( 0.21284 4.00000) 9.26415 5.36860 10.10826 0.00007 -0.01695 2.90848 ( 0.21277 4.00000) 9.26415 5.36860 5.05335 -0.00008 -0.01681 2.90860 ( 0.21277 4.00000) 9.26415 8.89442 2.52649 -0.00001 0.01171 2.62941 ( 0.21284 4.00000) 9.26415 7.11153 7.58140 -0.00002 0.01198 2.62945 ( 0.21284 4.00000) 10.80818 8.04293 10.10826 0.00002 -0.01698 2.90876 ( 0.21277 4.00000) 10.80818 8.04293 5.05335 -0.00001 -0.01684 2.90858 ( 0.21277 4.00000) 1.54402 0.90951 4.42749 0.00002 -0.02084 -2.73185 ( -0.08972 4.00000) 1.54402 4.47528 9.48241 -0.00007 -0.02060 -2.73224 ( -0.08972 4.00000) 0.00000 10.67932 1.89353 0.00005 0.02576 -2.80281 ( -0.08955 4.00000) 0.00000 10.67932 6.94843 0.00003 0.02610 -2.80283 ( -0.08955 4.00000) 0.00000 3.58383 4.42749 0.00025 -0.02093 -2.73195 ( -0.08972 4.00000) 0.00000 1.80094 9.48241 0.00015 -0.02094 -2.73196 ( -0.08972 4.00000) 1.54402 2.65634 1.89353 -0.00009 0.02583 -2.80292 ( -0.08955 4.00000) 1.54402 2.65634 6.94843 0.00005 0.02610 -2.80278 ( -0.08955 4.00000) 1.54402 6.25816 4.42749 0.00012 -0.02106 -2.73217 ( -0.08972 4.00000) 1.54402 9.82393 9.48241 -0.00002 -0.02077 -2.73193 ( -0.08972 4.00000) 0.00000 5.33067 1.89353 0.00008 0.02589 -2.80298 ( -0.08955 4.00000) 0.00000 5.33067 6.94843 -0.00006 0.02617 -2.80310 ( -0.08955 4.00000) 0.00000 8.93248 4.42749 -0.00000 -0.02073 -2.73206 ( -0.08972 4.00000) 0.00000 7.14959 9.48241 -0.00001 -0.02074 -2.73197 ( -0.08972 4.00000) 1.54402 8.00499 1.89353 -0.00004 0.02581 -2.80272 ( -0.08955 4.00000) 1.54402 8.00499 6.94843 0.00003 0.02614 -2.80271 ( -0.08955 4.00000) 4.63208 0.90951 4.42749 0.00007 -0.02088 -2.73197 ( -0.08972 4.00000) 4.63208 4.47528 9.48241 0.00004 -0.02067 -2.73209 ( -0.08972 4.00000) 3.08805 10.67932 1.89353 -0.00001 0.02577 -2.80282 ( -0.08955 4.00000) 3.08805 10.67932 6.94843 -0.00006 0.02614 -2.80287 ( -0.08955 4.00000) 3.08805 3.58383 4.42749 0.00021 -0.02088 -2.73215 ( -0.08972 4.00000) 3.08805 1.80094 9.48241 0.00007 -0.02076 -2.73198 ( -0.08972 4.00000) 4.63208 2.65634 1.89353 -0.00004 0.02575 -2.80306 ( -0.08955 4.00000) 4.63208 2.65634 6.94843 0.00004 0.02624 -2.80289 ( -0.08955 4.00000) 4.63208 6.25816 4.42749 0.00010 -0.02102 -2.73214 ( -0.08972 4.00000) 4.63208 9.82393 9.48241 0.00001 -0.02087 -2.73195 ( -0.08972 4.00000) 3.08805 5.33067 1.89353 0.00006 0.02589 -2.80309 ( -0.08955 4.00000) 3.08805 5.33067 6.94843 -0.00002 0.02610 -2.80298 ( -0.08955 4.00000) 3.08805 8.93248 4.42749 -0.00007 -0.02077 -2.73222 ( -0.08972 4.00000) 3.08805 7.14959 9.48241 -0.00010 -0.02086 -2.73188 ( -0.08972 4.00000) 4.63208 8.00499 1.89353 0.00000 0.02587 -2.80277 ( -0.08955 4.00000) 4.63208 8.00499 6.94843 -0.00007 0.02613 -2.80268 ( -0.08955 4.00000) 7.72012 0.90951 4.42749 0.00006 -0.02081 -2.73204 ( -0.08972 4.00000) 7.72012 4.47528 9.48241 -0.00009 -0.02070 -2.73220 ( -0.08972 4.00000) 6.17610 10.67932 1.89353 0.00003 0.02582 -2.80286 ( -0.08955 4.00000) 6.17610 10.67932 6.94843 -0.00011 0.02600 -2.80294 ( -0.08955 4.00000) 6.17610 3.58383 4.42749 -0.00003 -0.02099 -2.73214 ( -0.08972 4.00000) 6.17610 1.80094 9.48241 0.00002 -0.02098 -2.73203 ( -0.08972 4.00000) 7.72012 2.65634 1.89353 -0.00001 0.02590 -2.80301 ( -0.08955 4.00000) 7.72012 2.65634 6.94843 0.00006 0.02609 -2.80296 ( -0.08955 4.00000) 7.72012 6.25816 4.42749 0.00018 -0.02108 -2.73219 ( -0.08972 4.00000) 7.72012 9.82393 9.48241 0.00008 -0.02088 -2.73217 ( -0.08972 4.00000) 6.17610 5.33067 1.89353 0.00000 0.02589 -2.80286 ( -0.08955 4.00000) 6.17610 5.33067 6.94843 -0.00009 0.02597 -2.80299 ( -0.08955 4.00000) 6.17610 8.93248 4.42749 -0.00009 -0.02085 -2.73213 ( -0.08972 4.00000) 6.17610 7.14959 9.48241 -0.00010 -0.02075 -2.73193 ( -0.08972 4.00000) 7.72012 8.00499 1.89353 0.00003 0.02586 -2.80279 ( -0.08955 4.00000) 7.72012 8.00499 6.94843 0.00002 0.02608 -2.80281 ( -0.08955 4.00000) 10.80818 0.90951 4.42749 -0.00001 -0.02081 -2.73210 ( -0.08972 4.00000) 10.80818 4.47528 9.48241 -0.00005 -0.02062 -2.73220 ( -0.08972 4.00000) 9.26415 10.67932 1.89353 -0.00005 0.02573 -2.80293 ( -0.08955 4.00000) 9.26415 10.67932 6.94843 -0.00011 0.02626 -2.80296 ( -0.08955 4.00000) 9.26415 3.58383 4.42749 0.00025 -0.02097 -2.73198 ( -0.08972 4.00000) 9.26415 1.80094 9.48241 0.00003 -0.02075 -2.73193 ( -0.08972 4.00000) 10.80818 2.65634 1.89353 0.00007 0.02582 -2.80311 ( -0.08955 4.00000) 10.80818 2.65634 6.94843 0.00016 0.02606 -2.80286 ( -0.08955 4.00000) 10.80818 6.25816 4.42749 0.00010 -0.02097 -2.73216 ( -0.08972 4.00000) 10.80818 9.82393 9.48241 -0.00011 -0.02084 -2.73208 ( -0.08972 4.00000) 9.26415 5.33067 1.89353 0.00001 0.02585 -2.80298 ( -0.08955 4.00000) 9.26415 5.33067 6.94843 -0.00001 0.02615 -2.80305 ( -0.08955 4.00000) 9.26415 8.93248 4.42749 -0.00006 -0.02080 -2.73195 ( -0.08972 4.00000) 9.26415 7.14959 9.48241 -0.00012 -0.02094 -2.73191 ( -0.08972 4.00000) 10.80818 8.00499 1.89353 0.00009 0.02592 -2.80274 ( -0.08955 4.00000) 10.80818 8.00499 6.94843 -0.00001 0.02598 -2.80270 ( -0.08955 4.00000) ----------------------------------------------------------------------------------------- total drift (improves with k-points): 0.00069 0.00167 0.09967 -------------------------------------------------------------------------------------------------------- MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT) ------------------------------------------------------ 7.008787 0.000072 -0.000018 0.000074 7.007313 0.007694 -0.000024 0.007696 7.310191 ------------------------------------------------------ -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT) ------------------------------------------------------ 7.008787 0.000072 -0.000018 0.000074 7.007313 0.007694 -0.000024 0.007696 7.310191 ------------------------------------------------------ PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst) XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------- x -0.00095 0.00061 0.00089 -0.05524 0.00104 48.53876 y -0.06358 -0.17347 0.12080 0.00054 48.48022 -0.00007 z 43.45931 43.37944 -81.53209 -0.00047 0.32362 -0.00145 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 -0.00066 0.00001 0.58215 y -0.00076 -0.00208 0.00145 0.00001 0.58145 -0.00000 z 0.52123 0.52028 -0.97786 -0.00001 0.00388 -0.00002 BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output) --------------------------------------------------------------------------------- ion 1 1 2.67152 0.00003 0.00001 2 -0.00001 2.66694 0.00953 3 -0.00002 0.01155 2.62870 ion 2 1 2.66682 0.00001 0.00000 2 0.00001 2.67148 0.00959 3 0.00002 0.01195 2.62854 ion 3 1 2.66897 -0.00003 -0.00003 2 0.00003 2.68478 -0.00761 3 0.00002 -0.01692 2.90794 ion 4 1 2.68461 0.00002 -0.00004 2 0.00001 2.66906 -0.00822 3 0.00003 -0.01681 2.90792 ion 5 1 2.67149 -0.00000 -0.00001 2 0.00003 2.66688 0.00949 3 0.00008 0.01163 2.62879 ion 6 1 2.66682 0.00010 -0.00006 2 0.00003 2.67156 0.00953 3 0.00004 0.01203 2.62864 ion 7 1 2.66888 0.00009 0.00004 2 -0.00002 2.68486 -0.00764 3 -0.00004 -0.01704 2.90778 ion 8 1 2.68472 -0.00005 0.00001 2 0.00004 2.66911 -0.00818 3 -0.00010 -0.01681 2.90784 ion 9 1 2.67145 0.00004 -0.00000 2 -0.00003 2.66690 0.00949 3 0.00000 0.01165 2.62867 ion 10 1 2.66687 0.00000 -0.00002 2 0.00003 2.67166 0.00954 3 -0.00005 0.01199 2.62858 ion 11 1 2.66888 0.00003 0.00007 2 0.00002 2.68493 -0.00779 3 0.00006 -0.01699 2.90777 ion 12 1 2.68476 -0.00001 -0.00004 2 -0.00003 2.66909 -0.00820 3 -0.00008 -0.01682 2.90777 ion 13 1 2.67150 0.00003 0.00005 2 0.00002 2.66696 0.00951 3 -0.00000 0.01166 2.62861 ion 14 1 2.66686 0.00001 0.00004 2 0.00002 2.67155 0.00962 3 0.00003 0.01201 2.62861 ion 15 1 2.66889 -0.00009 -0.00000 2 0.00000 2.68479 -0.00772 3 0.00004 -0.01705 2.90798 ion 16 1 2.68461 -0.00002 -0.00003 2 0.00001 2.66912 -0.00828 3 0.00009 -0.01681 2.90784 ion 17 1 2.67144 0.00005 0.00002 2 0.00001 2.66695 0.00953 3 0.00003 0.01160 2.62868 ion 18 1 2.66680 -0.00001 -0.00005 2 0.00004 2.67149 0.00958 3 0.00004 0.01197 2.62858 ion 19 1 2.66887 0.00003 0.00002 2 0.00004 2.68478 -0.00760 3 -0.00003 -0.01695 2.90806 ion 20 1 2.68470 0.00004 -0.00000 2 -0.00000 2.66908 -0.00815 3 -0.00001 -0.01684 2.90787 ion 21 1 2.67140 0.00004 0.00002 2 0.00001 2.66686 0.00952 3 0.00008 0.01163 2.62871 ion 22 1 2.66678 -0.00002 -0.00008 2 0.00004 2.67152 0.00949 3 -0.00004 0.01198 2.62861 ion 23 1 2.66889 -0.00000 0.00000 2 -0.00003 2.68483 -0.00764 3 -0.00006 -0.01706 2.90776 ion 24 1 2.68458 0.00001 -0.00003 2 0.00001 2.66910 -0.00813 3 -0.00001 -0.01676 2.90782 ion 25 1 2.67154 0.00001 0.00001 2 0.00009 2.66694 0.00944 3 0.00001 0.01164 2.62868 ion 26 1 2.66685 0.00007 -0.00007 2 0.00002 2.67163 0.00954 3 0.00003 0.01198 2.62866 ion 27 1 2.66883 0.00003 0.00002 2 0.00001 2.68494 -0.00776 3 0.00004 -0.01690 2.90773 ion 28 1 2.68464 -0.00000 -0.00007 2 0.00002 2.66912 -0.00818 3 -0.00004 -0.01682 2.90780 ion 29 1 2.67143 0.00005 0.00002 2 0.00001 2.66691 0.00953 3 0.00002 0.01170 2.62871 ion 30 1 2.66690 -0.00001 -0.00000 2 0.00005 2.67153 0.00965 3 -0.00005 0.01202 2.62864 ion 31 1 2.66888 -0.00002 0.00005 2 0.00003 2.68480 -0.00772 3 -0.00006 -0.01707 2.90802 ion 32 1 2.68473 0.00010 0.00003 2 0.00002 2.66912 -0.00819 3 0.00006 -0.01683 2.90785 ion 33 1 2.67146 -0.00000 0.00004 2 0.00008 2.66689 0.00951 3 -0.00005 0.01153 2.62872 ion 34 1 2.66676 0.00004 -0.00006 2 -0.00005 2.67148 0.00958 3 -0.00007 0.01200 2.62853 ion 35 1 2.66894 0.00001 0.00000 2 0.00007 2.68476 -0.00758 3 -0.00003 -0.01688 2.90789 ion 36 1 2.68465 0.00001 -0.00001 2 0.00006 2.66905 -0.00815 3 -0.00003 -0.01682 2.90785 ion 37 1 2.67148 0.00004 -0.00001 2 0.00004 2.66688 0.00950 3 -0.00005 0.01164 2.62878 ion 38 1 2.66682 0.00001 -0.00010 2 0.00001 2.67151 0.00945 3 -0.00004 0.01197 2.62855 ion 39 1 2.66886 0.00008 0.00002 2 0.00001 2.68486 -0.00762 3 0.00002 -0.01697 2.90779 ion 40 1 2.68467 0.00000 -0.00001 2 0.00001 2.66908 -0.00820 3 -0.00003 -0.01690 2.90782 ion 41 1 2.67144 0.00004 0.00005 2 0.00003 2.66690 0.00944 3 -0.00000 0.01162 2.62868 ion 42 1 2.66681 0.00005 -0.00002 2 -0.00002 2.67161 0.00954 3 -0.00004 0.01200 2.62865 ion 43 1 2.66887 0.00006 0.00004 2 0.00001 2.68490 -0.00772 3 0.00000 -0.01703 2.90782 ion 44 1 2.68477 -0.00001 -0.00005 2 0.00004 2.66909 -0.00816 3 -0.00005 -0.01681 2.90778 ion 45 1 2.67150 0.00010 0.00003 2 0.00002 2.66692 0.00953 3 -0.00005 0.01162 2.62863 ion 46 1 2.66683 -0.00002 0.00000 2 0.00004 2.67149 0.00958 3 -0.00008 0.01196 2.62864 ion 47 1 2.66890 -0.00007 -0.00002 2 0.00008 2.68485 -0.00768 3 0.00003 -0.01698 2.90795 ion 48 1 2.68461 0.00003 -0.00005 2 0.00004 2.66914 -0.00822 3 0.00007 -0.01681 2.90784 ion 49 1 2.67144 0.00003 0.00004 2 -0.00002 2.66694 0.00952 3 0.00001 0.01160 2.62868 ion 50 1 2.66677 -0.00005 -0.00000 2 0.00005 2.67145 0.00960 3 -0.00002 0.01200 2.62852 ion 51 1 2.66893 -0.00003 0.00003 2 -0.00000 2.68479 -0.00751 3 -0.00006 -0.01698 2.90793 ion 52 1 2.68468 0.00001 0.00001 2 0.00004 2.66909 -0.00817 3 -0.00003 -0.01681 2.90788 ion 53 1 2.67145 0.00004 0.00000 2 0.00005 2.66687 0.00943 3 0.00003 0.01156 2.62868 ion 54 1 2.66678 0.00000 -0.00010 2 -0.00001 2.67153 0.00954 3 -0.00004 0.01200 2.62861 ion 55 1 2.66888 0.00002 0.00003 2 0.00004 2.68486 -0.00762 3 0.00001 -0.01699 2.90781 ion 56 1 2.68457 0.00000 -0.00003 2 0.00006 2.66909 -0.00819 3 -0.00003 -0.01683 2.90789 ion 57 1 2.67150 -0.00000 0.00004 2 0.00005 2.66691 0.00946 3 0.00000 0.01164 2.62867 ion 58 1 2.66679 0.00006 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0.00001 -2.64982 -0.00528 3 0.00003 0.02612 -2.80349 ion 81 1 -2.70062 -0.00012 0.00027 2 -0.00002 -2.69012 0.00389 3 0.00007 -0.02089 -2.73274 ion 82 1 -2.69005 -0.00007 0.00006 2 -0.00004 -2.70090 0.00391 3 0.00004 -0.02068 -2.73287 ion 83 1 -2.64964 -0.00003 0.00009 2 -0.00003 -2.65141 -0.00576 3 -0.00002 0.02576 -2.80359 ion 84 1 -2.65144 0.00002 0.00008 2 0.00006 -2.64972 -0.00536 3 -0.00006 0.02613 -2.80364 ion 85 1 -2.70059 -0.00003 -0.00004 2 -0.00005 -2.69013 0.00396 3 0.00021 -0.02089 -2.73293 ion 86 1 -2.69013 -0.00005 -0.00000 2 -0.00007 -2.70087 0.00398 3 0.00006 -0.02077 -2.73276 ion 87 1 -2.64967 -0.00008 -0.00002 2 -0.00011 -2.65158 -0.00595 3 -0.00005 0.02574 -2.80384 ion 88 1 -2.65167 0.00015 -0.00013 2 0.00001 -2.64985 -0.00541 3 0.00003 0.02623 -2.80367 ion 89 1 -2.70062 -0.00000 -0.00006 2 0.00005 -2.69021 0.00410 3 0.00009 -0.02104 -2.73292 ion 90 1 -2.69008 0.00003 -0.00008 2 -0.00017 -2.70087 0.00405 3 0.00000 -0.02089 -2.73272 ion 91 1 -2.64968 -0.00006 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0.00001 -0.00002 2 -0.00011 -2.70078 0.00404 3 0.00001 -0.02099 -2.73281 ion 103 1 -2.64960 0.00000 -0.00005 2 -0.00005 -2.65150 -0.00580 3 -0.00002 0.02589 -2.80379 ion 104 1 -2.65174 -0.00010 -0.00007 2 -0.00001 -2.64988 -0.00537 3 0.00006 0.02607 -2.80374 ion 105 1 -2.70058 -0.00017 0.00000 2 0.00000 -2.69020 0.00408 3 0.00018 -0.02109 -2.73297 ion 106 1 -2.69016 0.00004 -0.00004 2 -0.00001 -2.70080 0.00413 3 0.00007 -0.02090 -2.73294 ion 107 1 -2.64966 0.00000 0.00006 2 -0.00003 -2.65155 -0.00601 3 -0.00000 0.02588 -2.80364 ion 108 1 -2.65155 -0.00000 0.00006 2 0.00005 -2.65002 -0.00520 3 -0.00009 0.02596 -2.80377 ion 109 1 -2.70059 0.00010 0.00005 2 -0.00009 -2.69024 0.00389 3 -0.00010 -0.02086 -2.73291 ion 110 1 -2.68996 -0.00013 -0.00003 2 -0.00007 -2.70081 0.00405 3 -0.00011 -0.02076 -2.73271 ion 111 1 -2.64964 0.00003 0.00006 2 0.00001 -2.65157 -0.00590 3 0.00002 0.02584 -2.80357 ion 112 1 -2.65141 0.00006 -0.00011 2 -0.00000 -2.64993 -0.00535 3 0.00001 0.02606 -2.80359 ion 113 1 -2.70062 -0.00016 0.00007 2 -0.00000 -2.69020 0.00386 3 -0.00002 -0.02082 -2.73288 ion 114 1 -2.69006 -0.00011 0.00009 2 0.00004 -2.70087 0.00389 3 -0.00005 -0.02063 -2.73298 ion 115 1 -2.64967 -0.00004 0.00004 2 -0.00010 -2.65150 -0.00574 3 -0.00006 0.02572 -2.80371 ion 116 1 -2.65149 0.00003 -0.00003 2 -0.00002 -2.64976 -0.00538 3 -0.00012 0.02624 -2.80374 ion 117 1 -2.70060 -0.00009 0.00013 2 0.00003 -2.69014 0.00385 3 0.00024 -0.02099 -2.73276 ion 118 1 -2.69005 0.00009 0.00002 2 -0.00012 -2.70077 0.00415 3 0.00003 -0.02076 -2.73271 ion 119 1 -2.64961 -0.00008 0.00006 2 -0.00006 -2.65157 -0.00583 3 0.00006 0.02580 -2.80389 ion 120 1 -2.65161 -0.00005 -0.00006 2 -0.00001 -2.64981 -0.00536 3 0.00016 0.02604 -2.80364 ion 121 1 -2.70069 -0.00001 -0.00024 2 0.00005 -2.69023 0.00407 3 0.00010 -0.02099 -2.73294 ion 122 1 -2.69011 0.00004 -0.00014 2 -0.00005 -2.70081 0.00411 3 -0.00012 -0.02085 -2.73285 ion 123 1 -2.64965 -0.00002 0.00001 2 0.00001 -2.65163 -0.00609 3 0.00000 0.02583 -2.80376 ion 124 1 -2.65165 0.00002 -0.00006 2 0.00002 -2.64996 -0.00531 3 -0.00002 0.02614 -2.80383 ion 125 1 -2.70057 0.00006 0.00007 2 0.00002 -2.69031 0.00393 3 -0.00006 -0.02081 -2.73272 ion 126 1 -2.69006 -0.00007 0.00001 2 -0.00008 -2.70072 0.00408 3 -0.00013 -0.02095 -2.73269 ion 127 1 -2.64960 -0.00004 0.00002 2 -0.00001 -2.65150 -0.00591 3 0.00009 0.02590 -2.80352 ion 128 1 -2.65138 -0.00012 0.00001 2 -0.00006 -2.64981 -0.00528 3 -0.00002 0.02597 -2.80347 -------------------------------------------------------------------------------------------------------- LOOP+: cpu time 14269.5364: real time 14289.0139 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): 14323.963 User time (sec): 14136.207 System time (sec): 187.756 Elapsed time (sec): 14344.955 Maximum memory used (kb): 11810588. Average memory used (kb): N/A Minor page faults: 24370093 Major page faults: 0 Voluntary context switches: 271701