vasp.6.4.2 20Jul23 (build Jun 11 2024 05:00:41) complex executed on LinuxNV date 2024.11.23 09:53:15 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 0.083 0.251- 71 1.90 67 1.90 83 1.90 65 1.91 5 3.09 21 3.09 13 3.09 29 3.09 17 3.09 49 3.09 20 3.10 4 3.10 8 3.10 7 3.12 3 3.12 19 3.12 2 0.125 0.417 0.749- 72 1.89 76 1.89 92 1.89 66 1.89 8 3.07 12 3.07 28 3.07 7 3.08 27 3.08 11 3.08 22 3.09 6 3.09 14 3.09 30 3.09 18 3.09 50 3.09 3 0.000 0.000 0.998- 74 1.89 122 1.89 70 1.89 67 1.91 6 3.08 10 3.08 58 3.08 15 3.09 55 3.09 7 3.09 63 3.09 51 3.09 19 3.09 1 3.12 49 3.12 13 3.12 4 0.000 0.000 0.502- 68 1.88 65 1.89 113 1.89 77 1.89 6 3.07 10 3.07 58 3.07 16 3.09 64 3.09 8 3.09 56 3.09 52 3.09 20 3.09 1 3.10 49 3.10 13 3.10 5 0.000 0.333 0.251- 71 1.90 119 1.90 75 1.90 69 1.91 1 3.09 49 3.09 9 3.09 57 3.09 53 3.09 21 3.09 56 3.10 8 3.10 12 3.10 7 3.12 55 3.12 11 3.12 6 0.000 0.167 0.749- 68 1.89 72 1.89 120 1.89 70 1.89 4 3.07 8 3.07 56 3.07 3 3.08 55 3.08 7 3.08 50 3.09 2 3.09 10 3.09 58 3.09 54 3.09 22 3.09 7 0.125 0.250 0.998- 70 1.89 86 1.89 66 1.89 71 1.91 2 3.08 6 3.08 22 3.08 11 3.09 19 3.09 3 3.09 27 3.09 23 3.09 55 3.09 5 3.12 21 3.12 1 3.12 8 0.125 0.250 0.502- 72 1.88 69 1.89 85 1.89 65 1.89 2 3.07 6 3.07 22 3.07 12 3.09 28 3.09 4 3.09 20 3.09 24 3.09 56 3.09 5 3.10 21 3.10 1 3.10 9 0.125 0.583 0.251- 75 1.90 91 1.90 79 1.90 73 1.91 5 3.09 13 3.09 21 3.09 29 3.09 25 3.09 57 3.09 12 3.10 28 3.10 16 3.10 27 3.12 11 3.12 15 3.12 10 0.125 0.917 0.749- 80 1.89 68 1.89 84 1.89 74 1.89 16 3.07 4 3.07 20 3.07 15 3.08 19 3.08 3 3.08 6 3.09 14 3.09 22 3.09 30 3.09 26 3.09 58 3.09 11 0.000 0.500 0.998- 66 1.89 114 1.89 78 1.89 75 1.91 14 3.08 2 3.08 50 3.08 15 3.09 7 3.09 55 3.09 63 3.09 59 3.09 27 3.09 9 3.12 57 3.12 5 3.12 12 0.000 0.500 0.502- 76 1.88 73 1.89 121 1.89 69 1.89 14 3.07 2 3.07 50 3.07 16 3.09 8 3.09 56 3.09 64 3.09 60 3.09 28 3.09 9 3.10 57 3.10 5 3.10 13 0.000 0.833 0.251- 79 1.90 127 1.90 67 1.90 77 1.91 9 3.09 57 3.09 49 3.09 1 3.09 29 3.09 61 3.09 16 3.10 64 3.10 4 3.10 63 3.12 15 3.12 3 3.12 14 0.000 0.667 0.749- 76 1.89 80 1.89 128 1.89 78 1.89 12 3.07 16 3.07 64 3.07 11 3.08 63 3.08 15 3.08 50 3.09 58 3.09 2 3.09 10 3.09 30 3.09 62 3.09 15 0.125 0.750 0.998- 78 1.89 94 1.89 74 1.89 79 1.91 10 3.08 14 3.08 30 3.08 3 3.09 19 3.09 27 3.09 11 3.09 31 3.09 63 3.09 29 3.12 13 3.12 9 3.12 16 0.125 0.750 0.502- 80 1.88 77 1.89 93 1.89 73 1.89 10 3.07 14 3.07 30 3.07 20 3.09 4 3.09 28 3.09 12 3.09 32 3.09 64 3.09 29 3.10 13 3.10 9 3.10 17 0.375 0.083 0.251- 87 1.90 83 1.90 99 1.90 81 1.91 21 3.09 37 3.09 29 3.09 45 3.09 1 3.09 33 3.09 20 3.10 36 3.10 24 3.10 23 3.12 35 3.12 19 3.12 18 0.375 0.417 0.749- 88 1.89 92 1.89 108 1.89 82 1.89 24 3.07 28 3.07 44 3.07 23 3.08 43 3.08 27 3.08 38 3.09 22 3.09 30 3.09 46 3.09 2 3.09 34 3.09 19 0.250 0.000 0.998- 74 1.89 90 1.89 86 1.89 83 1.91 22 3.08 10 3.08 26 3.08 7 3.09 23 3.09 15 3.09 31 3.09 3 3.09 35 3.09 17 3.12 1 3.12 29 3.12 20 0.250 0.000 0.502- 84 1.88 81 1.89 65 1.89 93 1.89 22 3.07 10 3.07 26 3.07 16 3.09 32 3.09 8 3.09 24 3.09 4 3.09 36 3.09 17 3.10 1 3.10 29 3.10 21 0.250 0.333 0.251- 71 1.90 87 1.90 91 1.90 85 1.91 1 3.09 17 3.09 9 3.09 25 3.09 5 3.09 37 3.09 8 3.10 24 3.10 28 3.10 7 3.12 23 3.12 27 3.12 22 0.250 0.167 0.749- 84 1.89 72 1.89 88 1.89 86 1.89 20 3.07 8 3.07 24 3.07 19 3.08 23 3.08 7 3.08 10 3.09 18 3.09 2 3.09 26 3.09 6 3.09 38 3.09 23 0.375 0.250 0.998- 86 1.89 102 1.89 82 1.89 87 1.91 18 3.08 22 3.08 38 3.08 27 3.09 35 3.09 19 3.09 43 3.09 39 3.09 7 3.09 37 3.12 21 3.12 17 3.12 24 0.375 0.250 0.502- 88 1.88 85 1.89 101 1.89 81 1.89 18 3.07 22 3.07 38 3.07 28 3.09 44 3.09 20 3.09 36 3.09 40 3.09 8 3.09 37 3.10 21 3.10 17 3.10 25 0.375 0.583 0.251- 91 1.90 107 1.90 95 1.90 89 1.91 21 3.09 29 3.09 37 3.09 45 3.09 41 3.09 9 3.09 44 3.10 28 3.10 32 3.10 27 3.12 43 3.12 31 3.12 26 0.375 0.917 0.749- 96 1.89 84 1.89 100 1.89 90 1.89 32 3.07 20 3.07 36 3.07 31 3.08 35 3.08 19 3.08 22 3.09 30 3.09 38 3.09 46 3.09 42 3.09 10 3.09 27 0.250 0.500 0.998- 66 1.89 82 1.89 94 1.89 91 1.91 30 3.08 18 3.08 2 3.08 7 3.09 23 3.09 15 3.09 31 3.09 11 3.09 43 3.09 25 3.12 9 3.12 21 3.12 28 0.250 0.500 0.502- 92 1.88 89 1.89 73 1.89 85 1.89 30 3.07 18 3.07 2 3.07 8 3.09 24 3.09 16 3.09 32 3.09 12 3.09 44 3.09 25 3.10 9 3.10 21 3.10 29 0.250 0.833 0.251- 79 1.90 95 1.90 83 1.90 93 1.91 9 3.09 25 3.09 17 3.09 1 3.09 13 3.09 45 3.09 32 3.10 16 3.10 20 3.10 15 3.12 31 3.12 19 3.12 30 0.250 0.667 0.749- 92 1.89 80 1.89 96 1.89 94 1.89 28 3.07 16 3.07 32 3.07 27 3.08 31 3.08 15 3.08 2 3.09 10 3.09 18 3.09 26 3.09 14 3.09 46 3.09 31 0.375 0.750 0.998- 94 1.89 110 1.89 90 1.89 95 1.91 26 3.08 30 3.08 46 3.08 19 3.09 35 3.09 43 3.09 27 3.09 15 3.09 47 3.09 29 3.12 45 3.12 25 3.12 32 0.375 0.750 0.502- 96 1.88 93 1.89 109 1.89 89 1.89 26 3.07 30 3.07 46 3.07 36 3.09 20 3.09 44 3.09 28 3.09 16 3.09 48 3.09 29 3.10 45 3.10 25 3.10 33 0.625 0.083 0.251- 103 1.90 99 1.90 115 1.90 97 1.91 37 3.09 53 3.09 45 3.09 61 3.09 17 3.09 49 3.09 36 3.10 52 3.10 40 3.10 39 3.12 51 3.12 35 3.12 34 0.625 0.417 0.749- 104 1.89 108 1.89 124 1.89 98 1.89 40 3.07 44 3.07 60 3.07 39 3.08 59 3.08 43 3.08 54 3.09 38 3.09 46 3.09 62 3.09 18 3.09 50 3.09 35 0.500 0.000 0.998- 90 1.89 106 1.89 102 1.89 99 1.91 38 3.08 26 3.08 42 3.08 23 3.09 39 3.09 31 3.09 47 3.09 19 3.09 51 3.09 33 3.12 17 3.12 45 3.12 36 0.500 0.000 0.502- 100 1.88 97 1.89 81 1.89 109 1.89 38 3.07 26 3.07 42 3.07 32 3.09 48 3.09 24 3.09 40 3.09 20 3.09 52 3.09 33 3.10 17 3.10 45 3.10 37 0.500 0.333 0.251- 87 1.90 103 1.90 107 1.90 101 1.91 17 3.09 33 3.09 25 3.09 41 3.09 21 3.09 53 3.09 24 3.10 40 3.10 44 3.10 23 3.12 39 3.12 43 3.12 38 0.500 0.167 0.749- 100 1.89 88 1.89 104 1.89 102 1.89 36 3.07 24 3.07 40 3.07 35 3.08 39 3.08 23 3.08 26 3.09 34 3.09 18 3.09 42 3.09 22 3.09 54 3.09 39 0.625 0.250 0.998- 102 1.89 118 1.89 98 1.89 103 1.91 34 3.08 38 3.08 54 3.08 43 3.09 51 3.09 35 3.09 59 3.09 55 3.09 23 3.09 53 3.12 37 3.12 33 3.12 40 0.625 0.250 0.502- 104 1.88 101 1.89 117 1.89 97 1.89 34 3.07 38 3.07 54 3.07 44 3.09 60 3.09 36 3.09 52 3.09 56 3.09 24 3.09 53 3.10 37 3.10 33 3.10 41 0.625 0.583 0.251- 107 1.90 123 1.90 111 1.90 105 1.91 37 3.09 45 3.09 53 3.09 61 3.09 57 3.09 25 3.09 60 3.10 44 3.10 48 3.10 43 3.12 59 3.12 47 3.12 42 0.625 0.917 0.749- 112 1.89 100 1.89 116 1.89 106 1.89 48 3.07 36 3.07 52 3.07 47 3.08 51 3.08 35 3.08 38 3.09 46 3.09 54 3.09 62 3.09 58 3.09 26 3.09 43 0.500 0.500 0.998- 82 1.89 98 1.89 110 1.89 107 1.91 46 3.08 34 3.08 18 3.08 23 3.09 39 3.09 31 3.09 47 3.09 27 3.09 59 3.09 41 3.12 25 3.12 37 3.12 44 0.500 0.500 0.502- 108 1.88 105 1.89 89 1.89 101 1.89 46 3.07 34 3.07 18 3.07 24 3.09 40 3.09 32 3.09 48 3.09 28 3.09 60 3.09 41 3.10 25 3.10 37 3.10 45 0.500 0.833 0.251- 95 1.90 111 1.90 99 1.90 109 1.91 25 3.09 41 3.09 33 3.09 17 3.09 29 3.09 61 3.09 48 3.10 32 3.10 36 3.10 31 3.12 47 3.12 35 3.12 46 0.500 0.667 0.749- 108 1.89 96 1.89 112 1.89 110 1.89 44 3.07 32 3.07 48 3.07 43 3.08 47 3.08 31 3.08 18 3.09 26 3.09 34 3.09 42 3.09 30 3.09 62 3.09 47 0.625 0.750 0.998- 110 1.89 126 1.89 106 1.89 111 1.91 42 3.08 46 3.08 62 3.08 35 3.09 51 3.09 59 3.09 43 3.09 31 3.09 63 3.09 45 3.12 61 3.12 41 3.12 48 0.625 0.750 0.502- 112 1.88 109 1.89 125 1.89 105 1.89 42 3.07 46 3.07 62 3.07 52 3.09 36 3.09 60 3.09 44 3.09 32 3.09 64 3.09 45 3.10 61 3.10 41 3.10 49 0.875 0.083 0.251- 119 1.90 115 1.90 67 1.90 113 1.91 5 3.09 53 3.09 13 3.09 61 3.09 1 3.09 33 3.09 4 3.10 52 3.10 56 3.10 55 3.12 51 3.12 3 3.12 50 0.875 0.417 0.749- 120 1.89 76 1.89 124 1.89 114 1.89 56 3.07 12 3.07 60 3.07 55 3.08 59 3.08 11 3.08 14 3.09 54 3.09 6 3.09 62 3.09 2 3.09 34 3.09 51 0.750 0.000 0.998- 106 1.89 122 1.89 118 1.89 115 1.91 54 3.08 42 3.08 58 3.08 39 3.09 55 3.09 47 3.09 63 3.09 35 3.09 3 3.09 33 3.12 49 3.12 61 3.12 52 0.750 0.000 0.502- 116 1.88 113 1.89 97 1.89 125 1.89 54 3.07 42 3.07 58 3.07 48 3.09 64 3.09 40 3.09 56 3.09 36 3.09 4 3.09 33 3.10 49 3.10 61 3.10 53 0.750 0.333 0.251- 103 1.90 119 1.90 123 1.90 117 1.91 33 3.09 49 3.09 41 3.09 57 3.09 37 3.09 5 3.09 56 3.10 40 3.10 60 3.10 55 3.12 39 3.12 59 3.12 54 0.750 0.167 0.749- 116 1.89 104 1.89 120 1.89 118 1.89 52 3.07 40 3.07 56 3.07 51 3.08 55 3.08 39 3.08 42 3.09 50 3.09 34 3.09 58 3.09 38 3.09 6 3.09 55 0.875 0.250 0.998- 70 1.89 118 1.89 114 1.89 119 1.91 50 3.08 6 3.08 54 3.08 3 3.09 51 3.09 11 3.09 59 3.09 7 3.09 39 3.09 5 3.12 53 3.12 49 3.12 56 0.875 0.250 0.502- 120 1.88 117 1.89 69 1.89 113 1.89 50 3.07 6 3.07 54 3.07 12 3.09 60 3.09 4 3.09 52 3.09 8 3.09 40 3.09 5 3.10 53 3.10 49 3.10 57 0.875 0.583 0.251- 75 1.90 123 1.90 127 1.90 121 1.91 5 3.09 13 3.09 53 3.09 61 3.09 9 3.09 41 3.09 60 3.10 12 3.10 64 3.10 59 3.12 11 3.12 63 3.12 58 0.875 0.917 0.749- 128 1.89 116 1.89 68 1.89 122 1.89 64 3.07 52 3.07 4 3.07 63 3.08 51 3.08 3 3.08 54 3.09 62 3.09 6 3.09 14 3.09 10 3.09 42 3.09 59 0.750 0.500 0.998- 98 1.89 114 1.89 126 1.89 123 1.91 62 3.08 50 3.08 34 3.08 39 3.09 55 3.09 47 3.09 63 3.09 43 3.09 11 3.09 41 3.12 57 3.12 53 3.12 60 0.750 0.500 0.502- 124 1.88 121 1.89 105 1.89 117 1.89 62 3.07 50 3.07 34 3.07 40 3.09 56 3.09 48 3.09 64 3.09 44 3.09 12 3.09 41 3.10 57 3.10 53 3.10 61 0.750 0.833 0.251- 111 1.90 127 1.90 115 1.90 125 1.91 41 3.09 57 3.09 49 3.09 33 3.09 13 3.09 45 3.09 48 3.10 64 3.10 52 3.10 63 3.12 47 3.12 51 3.12 62 0.750 0.667 0.749- 124 1.89 112 1.89 128 1.89 126 1.89 60 3.07 48 3.07 64 3.07 59 3.08 63 3.08 47 3.08 34 3.09 42 3.09 50 3.09 58 3.09 14 3.09 46 3.09 63 0.875 0.750 0.998- 78 1.89 126 1.89 122 1.89 127 1.91 58 3.08 14 3.08 62 3.08 51 3.09 11 3.09 59 3.09 3 3.09 15 3.09 47 3.09 61 3.12 13 3.12 57 3.12 64 0.875 0.750 0.502- 128 1.88 125 1.89 77 1.89 121 1.89 58 3.07 14 3.07 62 3.07 4 3.09 52 3.09 60 3.09 12 3.09 16 3.09 48 3.09 61 3.10 13 3.10 57 3.10 65 0.125 0.083 0.440- 4 1.89 20 1.89 8 1.89 1 1.91 66 0.125 0.417 0.936- 11 1.89 27 1.89 7 1.89 2 1.89 67 0.000 0.000 0.187- 1 1.90 49 1.90 13 1.90 3 1.91 68 0.000 1.000 0.688- 4 1.88 6 1.89 10 1.89 58 1.89 69 0.000 0.333 0.440- 8 1.89 56 1.89 12 1.89 5 1.91 70 0.000 0.167 0.936- 7 1.89 55 1.89 3 1.89 6 1.89 71 0.125 0.250 0.187- 5 1.90 21 1.90 1 1.90 7 1.91 72 0.125 0.250 0.688- 8 1.88 2 1.89 6 1.89 22 1.89 73 0.125 0.583 0.440- 12 1.89 28 1.89 16 1.89 9 1.91 74 0.125 0.917 0.936- 3 1.89 19 1.89 15 1.89 10 1.89 75 0.000 0.500 0.187- 9 1.90 57 1.90 5 1.90 11 1.91 76 0.000 0.500 0.688- 12 1.88 14 1.89 2 1.89 50 1.89 77 0.000 0.833 0.440- 16 1.89 64 1.89 4 1.89 13 1.91 78 0.000 0.667 0.936- 15 1.89 63 1.89 11 1.89 14 1.89 79 0.125 0.750 0.187- 13 1.90 29 1.90 9 1.90 15 1.91 80 0.125 0.750 0.688- 16 1.88 10 1.89 14 1.89 30 1.89 81 0.375 0.083 0.440- 20 1.89 36 1.89 24 1.89 17 1.91 82 0.375 0.417 0.936- 27 1.89 43 1.89 23 1.89 18 1.89 83 0.250 0.000 0.187- 1 1.90 17 1.90 29 1.90 19 1.91 84 0.250 1.000 0.688- 20 1.88 22 1.89 10 1.89 26 1.89 85 0.250 0.333 0.440- 8 1.89 24 1.89 28 1.89 21 1.91 86 0.250 0.167 0.936- 7 1.89 23 1.89 19 1.89 22 1.89 87 0.375 0.250 0.187- 21 1.90 37 1.90 17 1.90 23 1.91 88 0.375 0.250 0.688- 24 1.88 18 1.89 22 1.89 38 1.89 89 0.375 0.583 0.440- 28 1.89 44 1.89 32 1.89 25 1.91 90 0.375 0.917 0.936- 19 1.89 35 1.89 31 1.89 26 1.89 91 0.250 0.500 0.187- 9 1.90 25 1.90 21 1.90 27 1.91 92 0.250 0.500 0.688- 28 1.88 30 1.89 2 1.89 18 1.89 93 0.250 0.833 0.440- 16 1.89 32 1.89 20 1.89 29 1.91 94 0.250 0.667 0.936- 15 1.89 31 1.89 27 1.89 30 1.89 95 0.375 0.750 0.187- 29 1.90 45 1.90 25 1.90 31 1.91 96 0.375 0.750 0.688- 32 1.88 26 1.89 30 1.89 46 1.89 97 0.625 0.083 0.440- 36 1.89 52 1.89 40 1.89 33 1.91 98 0.625 0.417 0.936- 43 1.89 59 1.89 39 1.89 34 1.89 99 0.500 0.000 0.187- 17 1.90 33 1.90 45 1.90 35 1.91 100 0.500 1.000 0.688- 36 1.88 38 1.89 26 1.89 42 1.89 101 0.500 0.333 0.440- 24 1.89 40 1.89 44 1.89 37 1.91 102 0.500 0.167 0.936- 23 1.89 39 1.89 35 1.89 38 1.89 103 0.625 0.250 0.187- 37 1.90 53 1.90 33 1.90 39 1.91 104 0.625 0.250 0.688- 40 1.88 34 1.89 38 1.89 54 1.89 105 0.625 0.583 0.440- 44 1.89 60 1.89 48 1.89 41 1.91 106 0.625 0.917 0.936- 35 1.89 51 1.89 47 1.89 42 1.89 107 0.500 0.500 0.187- 25 1.90 41 1.90 37 1.90 43 1.91 108 0.500 0.500 0.688- 44 1.88 46 1.89 18 1.89 34 1.89 109 0.500 0.833 0.440- 32 1.89 48 1.89 36 1.89 45 1.91 110 0.500 0.667 0.936- 31 1.89 47 1.89 43 1.89 46 1.89 111 0.625 0.750 0.187- 45 1.90 61 1.90 41 1.90 47 1.91 112 0.625 0.750 0.688- 48 1.88 42 1.89 46 1.89 62 1.89 113 0.875 0.083 0.440- 4 1.89 52 1.89 56 1.89 49 1.91 114 0.875 0.417 0.936- 11 1.89 59 1.89 55 1.89 50 1.89 115 0.750 0.000 0.187- 33 1.90 49 1.90 61 1.90 51 1.91 116 0.750 1.000 0.688- 52 1.88 54 1.89 42 1.89 58 1.89 117 0.750 0.333 0.440- 40 1.89 56 1.89 60 1.89 53 1.91 118 0.750 0.167 0.936- 39 1.89 55 1.89 51 1.89 54 1.89 119 0.875 0.250 0.187- 5 1.90 53 1.90 49 1.90 55 1.91 120 0.875 0.250 0.688- 56 1.88 50 1.89 54 1.89 6 1.89 121 0.875 0.583 0.440- 12 1.89 60 1.89 64 1.89 57 1.91 122 0.875 0.917 0.936- 3 1.89 51 1.89 63 1.89 58 1.89 123 0.750 0.500 0.187- 41 1.90 57 1.90 53 1.90 59 1.91 124 0.750 0.500 0.688- 60 1.88 62 1.89 34 1.89 50 1.89 125 0.750 0.833 0.440- 48 1.89 64 1.89 52 1.89 61 1.91 126 0.750 0.667 0.936- 47 1.89 63 1.89 59 1.89 62 1.89 127 0.875 0.750 0.187- 13 1.90 61 1.90 57 1.90 63 1.91 128 0.875 0.750 0.688- 64 1.88 58 1.89 62 1.89 14 1.89 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 0.083333200 0.250863000 0.125000000 0.416666000 0.748947000 0.000000000 0.000000000 0.997870000 0.000000000 0.000000686 0.501826000 0.000000000 0.333333000 0.250863000 0.000000000 0.166666000 0.748947000 0.125000000 0.250000000 0.997870000 0.125000000 0.250001000 0.501826000 0.125000000 0.583333000 0.250863000 0.125000000 0.916666000 0.748947000 0.000000000 0.500000000 0.997870000 0.000000000 0.500001000 0.501826000 0.000000000 0.833333000 0.250863000 0.000000000 0.666666000 0.748947000 0.125000000 0.750000000 0.997870000 0.125000000 0.750001000 0.501826000 0.375000000 0.083333200 0.250863000 0.375000000 0.416666000 0.748947000 0.250000000 0.000000000 0.997870000 0.250000000 0.000000686 0.501826000 0.250000000 0.333333000 0.250863000 0.250000000 0.166666000 0.748947000 0.375000000 0.250000000 0.997870000 0.375000000 0.250001000 0.501826000 0.375000000 0.583333000 0.250863000 0.375000000 0.916666000 0.748947000 0.250000000 0.500000000 0.997870000 0.250000000 0.500001000 0.501826000 0.250000000 0.833333000 0.250863000 0.250000000 0.666666000 0.748947000 0.375000000 0.750000000 0.997870000 0.375000000 0.750001000 0.501826000 0.625000000 0.083333200 0.250863000 0.625000000 0.416666000 0.748947000 0.500000000 0.000000000 0.997870000 0.500000000 0.000000686 0.501826000 0.500000000 0.333333000 0.250863000 0.500000000 0.166666000 0.748947000 0.625000000 0.250000000 0.997870000 0.625000000 0.250001000 0.501826000 0.625000000 0.583333000 0.250863000 0.625000000 0.916666000 0.748947000 0.500000000 0.500000000 0.997870000 0.500000000 0.500001000 0.501826000 0.500000000 0.833333000 0.250863000 0.500000000 0.666666000 0.748947000 0.625000000 0.750000000 0.997870000 0.625000000 0.750001000 0.501826000 0.875000000 0.083333200 0.250863000 0.875000000 0.416666000 0.748947000 0.750000000 0.000000000 0.997870000 0.750000000 0.000000686 0.501826000 0.750000000 0.333333000 0.250863000 0.750000000 0.166666000 0.748947000 0.875000000 0.250000000 0.997870000 0.875000000 0.250001000 0.501826000 0.875000000 0.583333000 0.250863000 0.875000000 0.916666000 0.748947000 0.750000000 0.500000000 0.997870000 0.750000000 0.500001000 0.501826000 0.750000000 0.833333000 0.250863000 0.750000000 0.666666000 0.748947000 0.875000000 0.750000000 0.997870000 0.875000000 0.750001000 0.501826000 0.125000000 0.083333500 0.439791000 0.125000000 0.416667000 0.936090000 0.000000000 0.000000000 0.186805000 0.000000000 0.999999939 0.687787000 0.000000000 0.333333000 0.439791000 0.000000000 0.166667000 0.936090000 0.125000000 0.250000000 0.186805000 0.125000000 0.250000000 0.687787000 0.125000000 0.583334000 0.439791000 0.125000000 0.916667000 0.936090000 0.000000000 0.500000000 0.186805000 0.000000000 0.500000000 0.687787000 0.000000000 0.833333000 0.439791000 0.000000000 0.666667000 0.936090000 0.125000000 0.750000000 0.186805000 0.125000000 0.750000000 0.687787000 0.375000000 0.083333500 0.439791000 0.375000000 0.416667000 0.936090000 0.250000000 0.000000000 0.186805000 0.250000000 0.999999939 0.687787000 0.250000000 0.333333000 0.439791000 0.250000000 0.166667000 0.936090000 0.375000000 0.250000000 0.186805000 0.375000000 0.250000000 0.687787000 0.375000000 0.583334000 0.439791000 0.375000000 0.916667000 0.936090000 0.250000000 0.500000000 0.186805000 0.250000000 0.500000000 0.687787000 0.250000000 0.833333000 0.439791000 0.250000000 0.666667000 0.936090000 0.375000000 0.750000000 0.186805000 0.375000000 0.750000000 0.687787000 0.625000000 0.083333500 0.439791000 0.625000000 0.416667000 0.936090000 0.500000000 0.000000000 0.186805000 0.500000000 0.999999939 0.687787000 0.500000000 0.333333000 0.439791000 0.500000000 0.166667000 0.936090000 0.625000000 0.250000000 0.186805000 0.625000000 0.250000000 0.687787000 0.625000000 0.583334000 0.439791000 0.625000000 0.916667000 0.936090000 0.500000000 0.500000000 0.186805000 0.500000000 0.500000000 0.687787000 0.500000000 0.833333000 0.439791000 0.500000000 0.666667000 0.936090000 0.625000000 0.750000000 0.186805000 0.625000000 0.750000000 0.687787000 0.875000000 0.083333500 0.439791000 0.875000000 0.416667000 0.936090000 0.750000000 0.000000000 0.186805000 0.750000000 0.999999939 0.687787000 0.750000000 0.333333000 0.439791000 0.750000000 0.166667000 0.936090000 0.875000000 0.250000000 0.186805000 0.875000000 0.250000000 0.687787000 0.875000000 0.583334000 0.439791000 0.875000000 0.916667000 0.936090000 0.750000000 0.500000000 0.186805000 0.750000000 0.500000000 0.687787000 0.750000000 0.833333000 0.439791000 0.750000000 0.666667000 0.936090000 0.875000000 0.750000000 0.186805000 0.875000000 0.750000000 0.687787000 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 0.08333320 0.25086300 0.12500000 0.41666600 0.74894700 0.00000000 0.00000000 0.99787000 0.00000000 0.00000069 0.50182600 0.00000000 0.33333300 0.25086300 0.00000000 0.16666600 0.74894700 0.12500000 0.25000000 0.99787000 0.12500000 0.25000100 0.50182600 0.12500000 0.58333300 0.25086300 0.12500000 0.91666600 0.74894700 0.00000000 0.50000000 0.99787000 0.00000000 0.50000100 0.50182600 0.00000000 0.83333300 0.25086300 0.00000000 0.66666600 0.74894700 0.12500000 0.75000000 0.99787000 0.12500000 0.75000100 0.50182600 0.37500000 0.08333320 0.25086300 0.37500000 0.41666600 0.74894700 0.25000000 0.00000000 0.99787000 0.25000000 0.00000069 0.50182600 0.25000000 0.33333300 0.25086300 0.25000000 0.16666600 0.74894700 0.37500000 0.25000000 0.99787000 0.37500000 0.25000100 0.50182600 0.37500000 0.58333300 0.25086300 0.37500000 0.91666600 0.74894700 0.25000000 0.50000000 0.99787000 0.25000000 0.50000100 0.50182600 0.25000000 0.83333300 0.25086300 0.25000000 0.66666600 0.74894700 0.37500000 0.75000000 0.99787000 0.37500000 0.75000100 0.50182600 0.62500000 0.08333320 0.25086300 0.62500000 0.41666600 0.74894700 0.50000000 0.00000000 0.99787000 0.50000000 0.00000069 0.50182600 0.50000000 0.33333300 0.25086300 0.50000000 0.16666600 0.74894700 0.62500000 0.25000000 0.99787000 0.62500000 0.25000100 0.50182600 0.62500000 0.58333300 0.25086300 0.62500000 0.91666600 0.74894700 0.50000000 0.50000000 0.99787000 0.50000000 0.50000100 0.50182600 0.50000000 0.83333300 0.25086300 0.50000000 0.66666600 0.74894700 0.62500000 0.75000000 0.99787000 0.62500000 0.75000100 0.50182600 0.87500000 0.08333320 0.25086300 0.87500000 0.41666600 0.74894700 0.75000000 0.00000000 0.99787000 0.75000000 0.00000069 0.50182600 0.75000000 0.33333300 0.25086300 0.75000000 0.16666600 0.74894700 0.87500000 0.25000000 0.99787000 0.87500000 0.25000100 0.50182600 0.87500000 0.58333300 0.25086300 0.87500000 0.91666600 0.74894700 0.75000000 0.50000000 0.99787000 0.75000000 0.50000100 0.50182600 0.75000000 0.83333300 0.25086300 0.75000000 0.66666600 0.74894700 0.87500000 0.75000000 0.99787000 0.87500000 0.75000100 0.50182600 0.12500000 0.08333350 0.43979100 0.12500000 0.41666700 0.93609000 0.00000000 0.00000000 0.18680500 0.00000000 0.99999994 0.68778700 0.00000000 0.33333300 0.43979100 0.00000000 0.16666700 0.93609000 0.12500000 0.25000000 0.18680500 0.12500000 0.25000000 0.68778700 0.12500000 0.58333400 0.43979100 0.12500000 0.91666700 0.93609000 0.00000000 0.50000000 0.18680500 0.00000000 0.50000000 0.68778700 0.00000000 0.83333300 0.43979100 0.00000000 0.66666700 0.93609000 0.12500000 0.75000000 0.18680500 0.12500000 0.75000000 0.68778700 0.37500000 0.08333350 0.43979100 0.37500000 0.41666700 0.93609000 0.25000000 0.00000000 0.18680500 0.25000000 0.99999994 0.68778700 0.25000000 0.33333300 0.43979100 0.25000000 0.16666700 0.93609000 0.37500000 0.25000000 0.18680500 0.37500000 0.25000000 0.68778700 0.37500000 0.58333400 0.43979100 0.37500000 0.91666700 0.93609000 0.25000000 0.50000000 0.18680500 0.25000000 0.50000000 0.68778700 0.25000000 0.83333300 0.43979100 0.25000000 0.66666700 0.93609000 0.37500000 0.75000000 0.18680500 0.37500000 0.75000000 0.68778700 0.62500000 0.08333350 0.43979100 0.62500000 0.41666700 0.93609000 0.50000000 0.00000000 0.18680500 0.50000000 0.99999994 0.68778700 0.50000000 0.33333300 0.43979100 0.50000000 0.16666700 0.93609000 0.62500000 0.25000000 0.18680500 0.62500000 0.25000000 0.68778700 0.62500000 0.58333400 0.43979100 0.62500000 0.91666700 0.93609000 0.50000000 0.50000000 0.18680500 0.50000000 0.50000000 0.68778700 0.50000000 0.83333300 0.43979100 0.50000000 0.66666700 0.93609000 0.62500000 0.75000000 0.18680500 0.62500000 0.75000000 0.68778700 0.87500000 0.08333350 0.43979100 0.87500000 0.41666700 0.93609000 0.75000000 0.00000000 0.18680500 0.75000000 0.99999994 0.68778700 0.75000000 0.33333300 0.43979100 0.75000000 0.16666700 0.93609000 0.87500000 0.25000000 0.18680500 0.87500000 0.25000000 0.68778700 0.87500000 0.58333400 0.43979100 0.87500000 0.91666700 0.93609000 0.75000000 0.50000000 0.18680500 0.75000000 0.50000000 0.68778700 0.75000000 0.83333300 0.43979100 0.75000000 0.66666700 0.93609000 0.87500000 0.75000000 0.18680500 0.87500000 0.75000000 0.68778700 position of ions in cartesian coordinates (Angst): 1.54402500 0.89144024 2.53617476 1.54402500 4.45720120 7.57170438 0.00000000 0.00000000 10.08826613 0.00000000 0.00000733 5.07336049 0.00000000 3.56576310 2.53617476 0.00000000 1.78287620 7.57170438 1.54402500 2.67432500 10.08826613 1.54402500 2.67433570 5.07336049 1.54402500 6.24008810 2.53617476 1.54402500 9.80585120 7.57170438 0.00000000 5.34865000 10.08826613 0.00000000 5.34866070 5.07336049 0.00000000 8.91441310 2.53617476 0.00000000 7.13152620 7.57170438 1.54402500 8.02297500 10.08826613 1.54402500 8.02298570 5.07336049 4.63207500 0.89144024 2.53617476 4.63207500 4.45720120 7.57170438 3.08805000 0.00000000 10.08826613 3.08805000 0.00000733 5.07336049 3.08805000 3.56576310 2.53617476 3.08805000 1.78287620 7.57170438 4.63207500 2.67432500 10.08826613 4.63207500 2.67433570 5.07336049 4.63207500 6.24008810 2.53617476 4.63207500 9.80585120 7.57170438 3.08805000 5.34865000 10.08826613 3.08805000 5.34866070 5.07336049 3.08805000 8.91441310 2.53617476 3.08805000 7.13152620 7.57170438 4.63207500 8.02297500 10.08826613 4.63207500 8.02298570 5.07336049 7.72012500 0.89144024 2.53617476 7.72012500 4.45720120 7.57170438 6.17610000 0.00000000 10.08826613 6.17610000 0.00000733 5.07336049 6.17610000 3.56576310 2.53617476 6.17610000 1.78287620 7.57170438 7.72012500 2.67432500 10.08826613 7.72012500 2.67433570 5.07336049 7.72012500 6.24008810 2.53617476 7.72012500 9.80585120 7.57170438 6.17610000 5.34865000 10.08826613 6.17610000 5.34866070 5.07336049 6.17610000 8.91441310 2.53617476 6.17610000 7.13152620 7.57170438 7.72012500 8.02297500 10.08826613 7.72012500 8.02298570 5.07336049 10.80817500 0.89144024 2.53617476 10.80817500 4.45720120 7.57170438 9.26415000 0.00000000 10.08826613 9.26415000 0.00000733 5.07336049 9.26415000 3.56576310 2.53617476 9.26415000 1.78287620 7.57170438 10.80817500 2.67432500 10.08826613 10.80817500 2.67433570 5.07336049 10.80817500 6.24008810 2.53617476 10.80817500 9.80585120 7.57170438 9.26415000 5.34865000 10.08826613 9.26415000 5.34866070 5.07336049 9.26415000 8.91441310 2.53617476 9.26415000 7.13152620 7.57170438 10.80817500 8.02297500 10.08826613 10.80817500 8.02298570 5.07336049 1.54402500 0.89144345 4.44619905 1.54402500 4.45721190 9.46368268 0.00000000 0.00000000 1.88856119 0.00000000 10.69729935 6.95338901 0.00000000 3.56576310 4.44619905 0.00000000 1.78288690 9.46368268 1.54402500 2.67432500 1.88856119 1.54402500 2.67432500 6.95338901 1.54402500 6.24009880 4.44619905 1.54402500 9.80586190 9.46368268 0.00000000 5.34865000 1.88856119 0.00000000 5.34865000 6.95338901 0.00000000 8.91441310 4.44619905 0.00000000 7.13153690 9.46368268 1.54402500 8.02297500 1.88856119 1.54402500 8.02297500 6.95338901 4.63207500 0.89144345 4.44619905 4.63207500 4.45721190 9.46368268 3.08805000 0.00000000 1.88856119 3.08805000 10.69729935 6.95338901 3.08805000 3.56576310 4.44619905 3.08805000 1.78288690 9.46368268 4.63207500 2.67432500 1.88856119 4.63207500 2.67432500 6.95338901 4.63207500 6.24009880 4.44619905 4.63207500 9.80586190 9.46368268 3.08805000 5.34865000 1.88856119 3.08805000 5.34865000 6.95338901 3.08805000 8.91441310 4.44619905 3.08805000 7.13153690 9.46368268 4.63207500 8.02297500 1.88856119 4.63207500 8.02297500 6.95338901 7.72012500 0.89144345 4.44619905 7.72012500 4.45721190 9.46368268 6.17610000 0.00000000 1.88856119 6.17610000 10.69729935 6.95338901 6.17610000 3.56576310 4.44619905 6.17610000 1.78288690 9.46368268 7.72012500 2.67432500 1.88856119 7.72012500 2.67432500 6.95338901 7.72012500 6.24009880 4.44619905 7.72012500 9.80586190 9.46368268 6.17610000 5.34865000 1.88856119 6.17610000 5.34865000 6.95338901 6.17610000 8.91441310 4.44619905 6.17610000 7.13153690 9.46368268 7.72012500 8.02297500 1.88856119 7.72012500 8.02297500 6.95338901 10.80817500 0.89144345 4.44619905 10.80817500 4.45721190 9.46368268 9.26415000 0.00000000 1.88856119 9.26415000 10.69729935 6.95338901 9.26415000 3.56576310 4.44619905 9.26415000 1.78288690 9.46368268 10.80817500 2.67432500 1.88856119 10.80817500 2.67432500 6.95338901 10.80817500 6.24009880 4.44619905 10.80817500 9.80586190 9.46368268 9.26415000 5.34865000 1.88856119 9.26415000 5.34865000 6.95338901 9.26415000 8.91441310 4.44619905 9.26415000 7.13153690 9.46368268 10.80817500 8.02297500 1.88856119 10.80817500 8.02297500 6.95338901 -------------------------------------------------------------------------------------------------------- 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 1.2130: real time 2.9698 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 10008 (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 0.0759: real time 0.0760 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.1036: real time 0.1039 SETDIJ: cpu time 0.0811: real time 0.0812 EDDAV: cpu time 35.5160: real time 35.6013 DOS: cpu time 0.0062: real time 0.0062 CHARGE: cpu time 1.5384: real time 1.5403 MIXING: cpu time 0.0395: real time 0.0395 -------------------------------------------- LOOP: cpu time 37.2848: real time 37.3725 eigenvalue-minimisations : 11070 total energy-change (2. order) :-0.9593247E+03 (-0.1211184E+03) number of electron 512.0000017 magnetization augmentation part -8.2298694 magnetization Broyden mixing: rms(total) = 0.22016E+01 rms(broyden)= 0.22013E+01 rms(prec ) = 0.29729E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18156.85563417 -Hartree energ DENC = -2058.72460424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.04850900 PAW double counting = 84282.02616535 -83203.40886616 entropy T*S EENTRO = -0.13778863 eigenvalues EBANDS = 1096.18775425 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -959.32466706 eV energy without entropy = -959.18687843 energy(sigma->0) = -959.25577274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- POTLOK: cpu time 0.0805: real time 0.0806 SETDIJ: cpu time 0.0820: real time 0.0822 EDDAV: cpu time 34.6299: real time 34.7105 DOS: cpu time 0.0058: real time 0.0058 CHARGE: cpu time 1.6233: real time 1.6249 MIXING: cpu time 0.0924: real time 0.0925 -------------------------------------------- LOOP: cpu time 36.5139: real time 36.5966 eigenvalue-minimisations : 10720 total energy-change (2. order) :-0.6567329E+01 (-0.2059581E+02) number of electron 512.0000017 magnetization augmentation part -7.7530115 magnetization Broyden mixing: rms(total) = 0.15538E+01 rms(broyden)= 0.15536E+01 rms(prec ) = 0.18135E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8507 0.8507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18156.85563417 -Hartree energ DENC = -2030.67702557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.91455225 PAW double counting = 80597.91744449 -79519.02984863 entropy T*S EENTRO = -0.00000093 eigenvalues EBANDS = 1063.29871937 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -965.89199565 eV energy without entropy = -965.89199472 energy(sigma->0) = -965.89199519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- POTLOK: cpu time 0.0979: real time 0.0981 SETDIJ: cpu time 0.0832: real time 0.0834 EDDAV: cpu time 36.5617: real time 36.6466 DOS: cpu time 0.0052: real time 0.0053 CHARGE: cpu time 1.5112: real time 1.5128 MIXING: cpu time 0.0439: real time 0.0440 -------------------------------------------- LOOP: cpu time 38.3032: real time 38.3901 eigenvalue-minimisations : 11520 total energy-change (2. order) : 0.1996837E+01 (-0.1809683E+01) number of electron 512.0000016 magnetization augmentation part -7.7667849 magnetization Broyden mixing: rms(total) = 0.94481E+00 rms(broyden)= 0.94478E+00 rms(prec ) = 0.98202E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6097 0.9636 2.2557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18156.85563417 -Hartree energ DENC = -2046.77850051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.07717796 PAW double counting = 75272.86072817 -74194.25149672 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1080.51276946 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.89515828 eV energy without entropy = -963.89515828 energy(sigma->0) = -963.89515828 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- POTLOK: cpu time 0.0819: real time 0.0821 SETDIJ: cpu time 0.0836: real time 0.0835 EDDAV: cpu time 34.9023: real time 34.9698 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 1.5120: real time 1.5138 MIXING: cpu time 0.0447: real time 0.0445 -------------------------------------------- LOOP: cpu time 36.6298: real time 36.6991 eigenvalue-minimisations : 10872 total energy-change (2. order) :-0.2600872E+00 (-0.6896316E+00) number of electron 512.0000015 magnetization augmentation part -7.9530327 magnetization Broyden mixing: rms(total) = 0.44799E+00 rms(broyden)= 0.44788E+00 rms(prec ) = 0.46644E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6142 2.7039 1.0694 1.0694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18156.85563417 -Hartree energ DENC = -2064.19356800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.36659048 PAW double counting = 69622.53955723 -68544.25944506 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1096.70745646 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.15524553 eV energy without entropy = -964.15524553 energy(sigma->0) = -964.15524553 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- POTLOK: cpu time 0.0797: real time 0.0799 SETDIJ: cpu time 0.0810: real time 0.0812 EDDAV: cpu time 34.4289: real time 34.4918 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 1.6240: real time 1.6252 MIXING: cpu time 0.0815: real time 0.0815 -------------------------------------------- LOOP: cpu time 36.3006: real time 36.3650 eigenvalue-minimisations : 10616 total energy-change (2. order) : 0.5709833E-01 (-0.9430514E-01) number of electron 512.0000015 magnetization augmentation part -7.8634500 magnetization Broyden mixing: rms(total) = 0.12972E+00 rms(broyden)= 0.12971E+00 rms(prec ) = 0.14066E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4580 2.6196 1.1899 1.1899 0.8327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18156.85563417 -Hartree energ DENC = -2058.22824403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.87670667 PAW double counting = 65938.31630806 -64860.13165689 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1091.38457562 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.09814720 eV energy without entropy = -964.09814720 energy(sigma->0) = -964.09814720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.1000: real time 0.1001 SETDIJ: cpu time 0.0833: real time 0.0834 EDDAV: cpu time 34.4972: real time 34.5639 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 1.6129: real time 1.6151 MIXING: cpu time 0.0764: real time 0.0765 -------------------------------------------- LOOP: cpu time 36.3753: real time 36.4445 eigenvalue-minimisations : 10608 total energy-change (2. order) : 0.7214127E-02 (-0.8401415E-02) number of electron 512.0000015 magnetization augmentation part -7.8703330 magnetization Broyden mixing: rms(total) = 0.10843E+00 rms(broyden)= 0.10842E+00 rms(prec ) = 0.11329E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6567 3.0167 1.6838 1.6838 0.9496 0.9496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18156.85563417 -Hartree energ DENC = -2059.83056909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.99724731 PAW double counting = 65898.01508949 -64819.81063863 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1092.85377449 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.09093307 eV energy without entropy = -964.09093307 energy(sigma->0) = -964.09093307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.0940: real time 0.0942 SETDIJ: cpu time 0.0865: real time 0.0864 EDDAV: cpu time 34.4473: real time 34.5101 DOS: cpu time 0.0055: real time 0.0053 CHARGE: cpu time 1.5368: real time 1.5379 MIXING: cpu time 0.0306: real time 0.0306 -------------------------------------------- LOOP: cpu time 36.2006: real time 36.2646 eigenvalue-minimisations : 10552 total energy-change (2. order) : 0.3984126E-02 (-0.5469959E-02) number of electron 512.0000015 magnetization augmentation part -7.8879199 magnetization Broyden mixing: rms(total) = 0.28742E-01 rms(broyden)= 0.28732E-01 rms(prec ) = 0.32929E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4654 2.5183 1.5859 1.5859 0.9840 0.9840 1.1340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18156.85563417 -Hartree energ DENC = -2062.10731924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.16976858 PAW double counting = 65837.86174077 -64759.63810132 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.94279889 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.08694894 eV energy without entropy = -964.08694894 energy(sigma->0) = -964.08694894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.0853: real time 0.0853 SETDIJ: cpu time 0.0792: real time 0.0793 EDDAV: cpu time 33.6869: real time 33.7468 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 1.5416: real time 1.5430 MIXING: cpu time 0.0570: real time 0.0572 -------------------------------------------- LOOP: cpu time 35.4554: real time 35.5169 eigenvalue-minimisations : 10320 total energy-change (2. order) : 0.1319148E-02 (-0.8744065E-03) number of electron 512.0000015 magnetization augmentation part -7.8819007 magnetization Broyden mixing: rms(total) = 0.13941E-01 rms(broyden)= 0.13940E-01 rms(prec ) = 0.14895E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4443 2.7600 1.7489 1.4378 1.1409 1.1409 0.9408 0.9408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18156.85563417 -Hartree energ DENC = -2061.14447143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09873442 PAW double counting = 65925.23461389 -64847.01201652 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.05334648 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.08562980 eV energy without entropy = -964.08562980 energy(sigma->0) = -964.08562980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.0825: real time 0.0825 SETDIJ: cpu time 0.0821: real time 0.0822 EDDAV: cpu time 36.2875: real time 36.3489 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 1.5282: real time 1.5294 MIXING: cpu time 0.0496: real time 0.0495 -------------------------------------------- LOOP: cpu time 38.0351: real time 38.0978 eigenvalue-minimisations : 11304 total energy-change (2. order) :-0.4815340E-04 (-0.2039232E-03) number of electron 512.0000015 magnetization augmentation part -7.8819544 magnetization Broyden mixing: rms(total) = 0.81327E-02 rms(broyden)= 0.81315E-02 rms(prec ) = 0.84410E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4048 2.6319 1.8765 1.4127 1.4127 1.0075 1.0075 0.9447 0.9447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18156.85563417 -Hartree energ DENC = -2061.33732815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.11266420 PAW double counting = 65866.11956706 -64787.89792472 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.23318029 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.08567795 eV energy without entropy = -964.08567795 energy(sigma->0) = -964.08567795 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.0880: real time 0.0881 SETDIJ: cpu time 0.0808: real time 0.0809 EDDAV: cpu time 34.4514: real time 34.5100 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 1.5459: real time 1.5480 MIXING: cpu time 0.0631: real time 0.0632 -------------------------------------------- LOOP: cpu time 36.2346: real time 36.2957 eigenvalue-minimisations : 10528 total energy-change (2. order) : 0.1890117E-05 (-0.2561294E-04) number of electron 512.0000015 magnetization augmentation part -7.8818814 magnetization Broyden mixing: rms(total) = 0.36045E-02 rms(broyden)= 0.36042E-02 rms(prec ) = 0.37837E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4287 2.6882 2.1435 1.5798 1.5798 1.0398 1.0398 1.0077 0.8896 0.8896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18156.85563417 -Hartree energ DENC = -2061.33314131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.11253413 PAW double counting = 65877.23746579 -64799.01592126 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.22922321 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.08567606 eV energy without entropy = -964.08567606 energy(sigma->0) = -964.08567606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.0849: real time 0.0851 SETDIJ: cpu time 0.0832: real time 0.0832 EDDAV: cpu time 34.7694: real time 34.8994 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 1.5391: real time 1.5406 MIXING: cpu time 0.0692: real time 0.0693 -------------------------------------------- LOOP: cpu time 36.5513: real time 36.6831 eigenvalue-minimisations : 10752 total energy-change (2. order) :-0.4202780E-05 (-0.4270934E-05) number of electron 512.0000015 magnetization augmentation part -7.8818077 magnetization Broyden mixing: rms(total) = 0.16439E-02 rms(broyden)= 0.16438E-02 rms(prec ) = 0.16859E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4275 2.5572 2.0066 2.0066 1.6410 1.0865 1.0865 0.9545 0.9545 1.0512 0.9302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18156.85563417 -Hartree energ DENC = -2061.34894888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.11376961 PAW double counting = 65874.94933457 -64796.72818235 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.24418342 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.08568026 eV energy without entropy = -964.08568026 energy(sigma->0) = -964.08568026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.0833: real time 0.0833 SETDIJ: cpu time 0.0800: real time 0.0800 EDDAV: cpu time 33.9818: real time 34.0794 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 1.6020: real time 1.6028 MIXING: cpu time 0.0750: real time 0.0751 -------------------------------------------- LOOP: cpu time 35.8276: real time 35.9262 eigenvalue-minimisations : 10368 total energy-change (2. order) :-0.7171186E-06 (-0.5616385E-06) number of electron 512.0000015 magnetization augmentation part -7.8818515 magnetization Broyden mixing: rms(total) = 0.47898E-03 rms(broyden)= 0.47889E-03 rms(prec ) = 0.54132E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4672 2.7795 2.4664 1.7680 1.7680 1.4618 1.0786 1.0786 0.9742 0.9742 0.8952 0.8952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18156.85563417 -Hartree energ DENC = -2061.35822714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.11452820 PAW double counting = 65878.89813534 -64800.67692838 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.25264764 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.08568098 eV energy without entropy = -964.08568098 energy(sigma->0) = -964.08568098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.0860: real time 0.0861 SETDIJ: cpu time 0.0828: real time 0.0828 EDDAV: cpu time 34.5901: real time 34.6553 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 1.5276: real time 1.5290 MIXING: cpu time 0.0620: real time 0.0622 -------------------------------------------- LOOP: cpu time 36.3538: real time 36.4207 eigenvalue-minimisations : 10607 total energy-change (2. order) : 0.1584904E-06 (-0.1358937E-06) number of electron 512.0000015 magnetization augmentation part -7.8819216 magnetization Broyden mixing: rms(total) = 0.24920E-03 rms(broyden)= 0.24920E-03 rms(prec ) = 0.26138E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4616 2.8728 2.5734 1.9012 1.9012 1.0599 1.0599 1.2224 1.2224 0.9408 0.9408 1.0459 0.7988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18156.85563417 -Hartree energ DENC = -2061.37369041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.11573145 PAW double counting = 65880.05749453 -64801.83611421 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.26673445 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.08568082 eV energy without entropy = -964.08568082 energy(sigma->0) = -964.08568082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.0785: real time 0.0786 SETDIJ: cpu time 0.0787: real time 0.0787 EDDAV: cpu time 37.1363: real time 37.1984 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 1.5170: real time 1.5174 MIXING: cpu time 0.0749: real time 0.0751 -------------------------------------------- LOOP: cpu time 38.8907: real time 38.9536 eigenvalue-minimisations : 11740 total energy-change (2. order) :-0.6926803E-07 (-0.2824776E-07) number of electron 512.0000015 magnetization augmentation part -7.8819262 magnetization Broyden mixing: rms(total) = 0.18270E-03 rms(broyden)= 0.18270E-03 rms(prec ) = 0.19054E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4652 2.9273 2.4922 2.0008 2.0008 1.2695 1.2695 1.0637 1.0637 1.2765 0.9734 0.9734 0.8688 0.8688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18156.85563417 -Hartree energ DENC = -2061.37029835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.11548855 PAW double counting = 65880.45453993 -64802.23310973 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.26353535 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.08568089 eV energy without entropy = -964.08568089 energy(sigma->0) = -964.08568089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 0.0909: real time 0.0909 SETDIJ: cpu time 0.0807: real time 0.0808 EDDAV: cpu time 33.9069: real time 33.9695 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 1.5159: real time 1.5165 MIXING: cpu time 0.0581: real time 0.0581 -------------------------------------------- LOOP: cpu time 35.6577: real time 35.7211 eigenvalue-minimisations : 10358 total energy-change (2. order) :-0.8100551E-07 (-0.9899969E-08) number of electron 512.0000015 magnetization augmentation part -7.8818909 magnetization Broyden mixing: rms(total) = 0.72224E-04 rms(broyden)= 0.72218E-04 rms(prec ) = 0.74496E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4587 2.8859 2.4636 2.1018 2.1018 1.2700 1.2700 1.0860 1.0860 1.2274 1.2274 0.9301 0.9301 0.9906 0.8513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18156.85563417 -Hartree energ DENC = -2061.36603868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.11516747 PAW double counting = 65880.46291389 -64802.24147399 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.25958697 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.08568097 eV energy without entropy = -964.08568097 energy(sigma->0) = -964.08568097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- POTLOK: cpu time 0.0829: real time 0.0830 SETDIJ: cpu time 0.0792: real time 0.0793 EDDAV: cpu time 34.2347: real time 34.3075 DOS: cpu time 0.0056: real time 0.0056 CHARGE: cpu time 1.5382: real time 1.5390 MIXING: cpu time 0.0657: real time 0.0658 -------------------------------------------- LOOP: cpu time 36.0063: real time 36.0802 eigenvalue-minimisations : 10431 total energy-change (2. order) : 0.9308906E-08 (-0.1602811E-08) number of electron 512.0000015 magnetization augmentation part -7.8818946 magnetization Broyden mixing: rms(total) = 0.56827E-04 rms(broyden)= 0.56826E-04 rms(prec ) = 0.58454E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4862 2.9693 2.6264 2.6264 1.7641 1.7641 1.4110 1.1429 1.1429 1.0775 1.0775 0.9500 0.9500 0.9008 0.9008 0.9890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18156.85563417 -Hartree energ DENC = -2061.36651959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.11520655 PAW double counting = 65880.50788192 -64802.28643938 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.26002617 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.08568096 eV energy without entropy = -964.08568096 energy(sigma->0) = -964.08568096 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- POTLOK: cpu time 0.0841: real time 0.0842 SETDIJ: cpu time 0.0805: real time 0.0805 EDDAV: cpu time 32.4804: real time 32.5317 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 1.5894: real time 1.5896 MIXING: cpu time 0.0593: real time 0.0594 -------------------------------------------- LOOP: cpu time 34.2990: real time 34.3509 eigenvalue-minimisations : 9776 total energy-change (2. order) :-0.1088256E-07 (-0.9926972E-09) number of electron 512.0000015 magnetization augmentation part -7.8818901 magnetization Broyden mixing: rms(total) = 0.10228E-04 rms(broyden)= 0.10221E-04 rms(prec ) = 0.11046E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4828 3.1031 2.7079 2.7079 1.8052 1.8052 1.1707 1.1707 1.0786 1.0786 1.2574 1.2574 0.9573 0.9573 0.9782 0.8446 0.8446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18156.85563417 -Hartree energ DENC = -2061.36590393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.11516424 PAW double counting = 65880.59988225 -64802.37843941 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.25945251 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.08568097 eV energy without entropy = -964.08568097 energy(sigma->0) = -964.08568097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- POTLOK: cpu time 0.0819: real time 0.0821 SETDIJ: cpu time 0.0788: real time 0.0789 EDDAV: cpu time 22.3422: real time 22.3722 DOS: cpu time 0.0056: real time 0.0056 CHARGE: cpu time 1.5559: real time 1.5568 MIXING: cpu time 0.0783: real time 0.0783 -------------------------------------------- LOOP: cpu time 24.1427: real time 24.1739 eigenvalue-minimisations : 5712 total energy-change (2. order) : 0.6064738E-08 (-0.6957222E-10) number of electron 512.0000015 magnetization augmentation part -7.8818923 magnetization Broyden mixing: rms(total) = 0.54181E-05 rms(broyden)= 0.54174E-05 rms(prec ) = 0.60812E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4719 3.1389 2.6357 2.5315 1.7609 1.7609 1.3888 1.3888 1.1850 1.1850 1.0562 1.0562 1.1196 1.1196 0.9696 0.9696 0.8782 0.8782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18156.85563417 -Hartree energ DENC = -2061.36633971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.11519862 PAW double counting = 65880.61343825 -64802.39199351 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.25985202 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.08568097 eV energy without entropy = -964.08568097 energy(sigma->0) = -964.08568097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- POTLOK: cpu time 0.0845: real time 0.0846 SETDIJ: cpu time 0.0849: real time 0.0850 EDDAV: cpu time 22.1960: real time 22.2338 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 1.5861: real time 1.5868 MIXING: cpu time 0.1043: real time 0.1044 -------------------------------------------- LOOP: cpu time 24.0612: real time 24.1001 eigenvalue-minimisations : 5647 total energy-change (2. order) : 0.1204171E-08 (-0.1681230E-10) number of electron 512.0000015 magnetization augmentation part -7.8818933 magnetization Broyden mixing: rms(total) = 0.27772E-05 rms(broyden)= 0.27771E-05 rms(prec ) = 0.31247E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4681 3.0549 2.8554 2.4841 1.9361 1.6231 1.4153 1.4153 1.4636 1.1166 1.1166 1.0835 1.0835 1.2295 0.9436 0.9436 0.9766 0.8423 0.8423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18156.85563417 -Hartree energ DENC = -2061.36634781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.11519991 PAW double counting = 65880.63092156 -64802.40947628 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.25985829 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.08568097 eV energy without entropy = -964.08568097 energy(sigma->0) = -964.08568097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- POTLOK: cpu time 0.0918: real time 0.0918 SETDIJ: cpu time 0.0821: real time 0.0820 EDDAV: cpu time 22.3327: real time 22.3652 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 1.6483: real time 1.6503 MIXING: cpu time 0.1467: real time 0.1468 -------------------------------------------- LOOP: cpu time 24.3071: real time 24.3415 eigenvalue-minimisations : 5584 total energy-change (2. order) :-0.2538854E-08 (-0.1884782E-10) number of electron 512.0000015 magnetization augmentation part -7.8818935 magnetization Broyden mixing: rms(total) = 0.11174E-05 rms(broyden)= 0.11170E-05 rms(prec ) = 0.12230E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4508 3.0929 2.8812 2.4530 1.8829 1.8829 1.4418 1.4418 1.4361 1.1300 1.1300 1.0847 1.0847 1.0972 1.0972 0.9347 0.9347 0.8650 0.8469 0.8469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18156.85563417 -Hartree energ DENC = -2061.36630970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.11519731 PAW double counting = 65880.62999318 -64802.40854792 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.25982279 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.08568097 eV energy without entropy = -964.08568097 energy(sigma->0) = -964.08568097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- POTLOK: cpu time 0.0984: real time 0.0986 SETDIJ: cpu time 0.0858: real time 0.0858 EDDAV: cpu time 21.8511: real time 21.8866 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 1.5603: real time 1.5625 MIXING: cpu time 0.0814: real time 0.0818 -------------------------------------------- LOOP: cpu time 23.6825: real time 23.7208 eigenvalue-minimisations : 5471 total energy-change (2. order) :-0.1122544E-08 (-0.6761142E-11) number of electron 512.0000015 magnetization augmentation part -7.8818934 magnetization Broyden mixing: rms(total) = 0.99325E-06 rms(broyden)= 0.99314E-06 rms(prec ) = 0.10379E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4663 3.0118 2.5975 2.5975 1.8219 1.8219 1.8433 1.8433 1.4280 1.4280 1.1509 1.1509 1.0847 1.0847 1.0708 0.9538 0.9538 0.9159 0.8773 0.8773 0.8125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18156.85563417 -Hartree energ DENC = -2061.36627063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.11519431 PAW double counting = 65880.62835968 -64802.40691423 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.25978653 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.08568097 eV energy without entropy = -964.08568097 energy(sigma->0) = -964.08568097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- POTLOK: cpu time 0.0965: real time 0.0967 SETDIJ: cpu time 0.0822: real time 0.0821 EDDAV: cpu time 21.7476: real time 21.7932 DOS: cpu time 0.0053: real time 0.0053 -------------------------------------------- LOOP: cpu time 21.9315: real time 21.9772 eigenvalue-minimisations : 5400 total energy-change (2. order) :-0.1293756E-09 (-0.4487682E-11) number of electron 512.0000015 magnetization augmentation part -7.8818934 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18156.85563417 -Hartree energ DENC = -2061.36625402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.11519289 PAW double counting = 65880.62446008 -64802.40301459 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.25977130 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.08568097 eV energy without entropy = -964.08568097 energy(sigma->0) = -964.08568097 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.6991 (the norm of the test charge is 1.0000) 1 -80.4741 2 -80.5609 3 -80.4938 4 -80.4566 5 -80.4741 6 -80.5609 7 -80.4938 8 -80.4566 9 -80.4741 10 -80.5609 11 -80.4938 12 -80.4566 13 -80.4741 14 -80.5609 15 -80.4938 16 -80.4566 17 -80.4741 18 -80.5609 19 -80.4938 20 -80.4566 21 -80.4741 22 -80.5609 23 -80.4938 24 -80.4566 25 -80.4741 26 -80.5609 27 -80.4938 28 -80.4566 29 -80.4741 30 -80.5609 31 -80.4938 32 -80.4566 33 -80.4741 34 -80.5609 35 -80.4938 36 -80.4566 37 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119 -44.9198 120 -45.0078 121 -44.8968 122 -44.9082 123 -44.9198 124 -45.0078 125 -44.8968 126 -44.9082 127 -44.9198 128 -45.0078 E-fermi : 9.0233 XC(G=0): -11.3151 alpha+bet :-16.2924 Fermi energy: 9.0232780311 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -7.3492 2.00000 2 -6.5512 2.00000 3 -6.5512 2.00000 4 -6.2916 2.00000 5 -6.2916 2.00000 6 -6.1604 2.00000 7 -6.1346 2.00000 8 -5.5339 2.00000 9 -5.5339 2.00000 10 -5.5339 2.00000 11 -5.5339 2.00000 12 -5.3932 2.00000 13 -5.3932 2.00000 14 -5.3628 2.00000 15 -5.3628 2.00000 16 -5.1470 2.00000 17 -5.1470 2.00000 18 -5.1144 2.00000 19 -5.1144 2.00000 20 -4.4408 2.00000 21 -4.4408 2.00000 22 -4.4408 2.00000 23 -4.4408 2.00000 24 -4.4004 2.00000 25 -4.4004 2.00000 26 -4.4004 2.00000 27 -4.4004 2.00000 28 -4.3694 2.00000 29 -4.3694 2.00000 30 -3.9710 2.00000 31 -3.9710 2.00000 32 -3.9710 2.00000 33 -3.8043 2.00000 34 -3.4323 2.00000 35 -3.4323 2.00000 36 -3.4135 2.00000 37 -3.4135 2.00000 38 -3.4135 2.00000 39 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-0.026845 10.80818 0.89144 4.44620 0.000000 0.000076 -0.129681 10.80818 4.45721 9.46368 0.000000 -0.000176 0.134621 9.26415 0.00000 1.88856 0.000000 -0.000054 0.043098 9.26415 10.69730 6.95339 -0.000000 -0.000036 -0.026847 9.26415 3.56576 4.44620 -0.000000 0.000257 -0.129697 9.26415 1.78289 9.46368 0.000000 -0.000176 0.134619 10.80818 2.67433 1.88856 0.000000 -0.000048 0.043079 10.80818 2.67433 6.95339 -0.000000 -0.000039 -0.026845 10.80818 6.24010 4.44620 -0.000000 -0.000039 -0.129691 10.80818 9.80586 9.46368 0.000000 -0.000176 0.134617 9.26415 5.34865 1.88856 -0.000000 -0.000077 0.043103 9.26415 5.34865 6.95339 -0.000000 -0.000046 -0.026850 9.26415 8.91441 4.44620 -0.000000 0.000221 -0.129697 9.26415 7.13154 9.46368 0.000000 -0.000181 0.134619 10.80818 8.02298 1.88856 0.000000 -0.000071 0.043079 10.80818 8.02298 6.95339 0.000000 -0.000043 -0.026845 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.002403 0.000976 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -964.08568097 eV energy without entropy= -964.08568097 energy(sigma->0) = -964.08568097 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.2516: real time 0.2519 -------------------------------------------------------------------------------------------------------- stress matrix after NEB project (eV) 0.69399 -0.00000 0.00000 0.00000 0.67137 0.00028 0.00000 0.00028 1.00103 FORCES: max atom, RMS 0.338869 0.195944 FORCE total and by dimension 2.216848 0.338869 Stress total and by dimension 1.390836 1.001031 Linear response reoptimize wavefunctions Linear response G [H, r] |phi>, progress : Direction: 1 ----------------------------------------- Iteration 1( 1) --------------------------------------- HAMIL1: cpu time 573.5042: real time 574.0910 LRDIAG: cpu time 8.7957: real time 8.8019 LRDIIS: cpu time 43.3588: real time 43.4099 -------------------------------------------- LOOP: cpu time 625.6590: real time 626.3030 free energy TOTEN = -2811.92473601 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- HAMIL1: cpu time 578.2510: real time 579.3570 LRDIAG: cpu time 8.3883: real time 8.3991 LRDIIS: cpu time 27.8188: real time 27.8787 -------------------------------------------- LOOP: cpu time 614.4581: real time 615.6349 free energy TOTEN = -1861.42275145 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- HAMIL1: cpu time 577.2978: real time 578.3000 LRDIAG: cpu time 5.9337: real time 5.9367 LRDIIS: cpu time 28.2959: real time 28.3301 -------------------------------------------- LOOP: cpu time 611.5274: real time 612.5668 free energy TOTEN = -1865.43819152 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- LRDIAG: cpu time 5.3775: real time 5.3788 LRDIIS: cpu time 29.4131: real time 29.4505 -------------------------------------------- LOOP: cpu time 34.7906: real time 34.8294 free energy TOTEN = -1865.63354713 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- LRDIAG: cpu time 5.5426: real time 5.5449 LRDIIS: cpu time 30.2651: real time 30.3102 -------------------------------------------- LOOP: cpu time 35.8077: real time 35.8550 free energy TOTEN = -1865.64400261 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- LRDIAG: cpu time 6.1086: real time 6.1167 LRDIIS: cpu time 32.0833: real time 32.1415 -------------------------------------------- LOOP: cpu time 38.1919: real time 38.2582 free energy TOTEN = -1865.64459769 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- LRDIAG: cpu time 5.3402: real time 5.3449 LRDIIS: cpu time 33.6813: real time 33.7285 -------------------------------------------- LOOP: cpu time 39.0216: real time 39.0734 free energy TOTEN = -1865.64409144 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- LRDIAG: cpu time 5.5320: real time 5.5343 LRDIIS: cpu time 35.1318: real time 35.1754 -------------------------------------------- LOOP: cpu time 40.6638: real time 40.7096 free energy TOTEN = -1865.64453120 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- LRDIAG: cpu time 5.5508: real time 5.5540 LRDIIS: cpu time 37.3998: real time 37.4457 -------------------------------------------- LOOP: cpu time 42.9506: real time 42.9997 free energy TOTEN = -1865.64411397 eV --------------------------------------------------- ------------------------ aborting loop because EDIFF is reached ---------------------------------------- -------------------------------------------------------------------------------------------------------- Linear response G [H, r] |phi>, progress : Direction: 2 ----------------------------------------- Iteration 2( 1) --------------------------------------- HAMIL1: cpu time 588.6803: real time 589.6380 LRDIAG: cpu time 8.4718: real time 8.4838 LRDIIS: cpu time 43.2485: real time 43.3183 -------------------------------------------- LOOP: cpu time 640.4009: real time 641.4402 free energy TOTEN = -2683.49304839 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- HAMIL1: cpu time 583.7782: real time 584.5157 LRDIAG: cpu time 8.1209: real time 8.1224 LRDIIS: cpu time 27.5575: real time 27.5954 -------------------------------------------- LOOP: cpu time 619.4565: real time 620.2335 free energy TOTEN = -1860.70943542 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- HAMIL1: cpu time 581.3172: real time 581.8783 LRDIAG: cpu time 5.6110: real time 5.6178 LRDIIS: cpu time 28.9132: real time 28.9787 -------------------------------------------- LOOP: cpu time 615.8415: real time 616.4748 free energy TOTEN = -1864.94405702 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- LRDIAG: cpu time 5.7155: real time 5.7220 LRDIIS: cpu time 30.0085: real time 30.0669 -------------------------------------------- LOOP: cpu time 35.7240: real time 35.7889 free energy TOTEN = -1865.23960775 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- LRDIAG: cpu time 5.5931: real time 5.5962 LRDIIS: cpu time 30.8640: real time 30.9129 -------------------------------------------- LOOP: cpu time 36.4570: real time 36.5089 free energy TOTEN = -1865.27438097 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- LRDIAG: cpu time 5.7674: real time 5.7694 LRDIIS: cpu time 32.2359: real time 32.2870 -------------------------------------------- LOOP: cpu time 38.0033: real time 38.0565 free energy TOTEN = -1865.28157524 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 7) --------------------------------------- LRDIAG: cpu time 5.6809: real time 5.6829 LRDIIS: cpu time 34.4877: real time 34.5404 -------------------------------------------- LOOP: cpu time 40.1687: real time 40.2234 free energy TOTEN = -1865.28302367 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 8) --------------------------------------- LRDIAG: cpu time 5.5888: real time 5.5906 LRDIIS: cpu time 35.8961: real time 35.9528 -------------------------------------------- LOOP: cpu time 41.4849: real time 41.5434 free energy TOTEN = -1865.28316897 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 9) --------------------------------------- LRDIAG: cpu time 5.7422: real time 5.7448 LRDIIS: cpu time 37.2903: real time 37.3469 -------------------------------------------- LOOP: cpu time 43.0325: real time 43.0919 free energy TOTEN = -1865.28329752 eV --------------------------------------------------- ------------------------ aborting loop because EDIFF is reached ---------------------------------------- -------------------------------------------------------------------------------------------------------- Linear response G [H, r] |phi>, progress : Direction: 3 ----------------------------------------- Iteration 3( 1) --------------------------------------- HAMIL1: cpu time 594.2276: real time 594.8424 LRDIAG: cpu time 8.4309: real time 8.4321 LRDIIS: cpu time 44.2714: real time 44.3115 -------------------------------------------- LOOP: cpu time 646.9301: real time 647.5863 free energy TOTEN = -2802.01510291 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- HAMIL1: cpu time 565.3482: real time 566.2555 LRDIAG: cpu time 8.6323: real time 8.6425 LRDIIS: cpu time 27.2220: real time 27.2609 -------------------------------------------- LOOP: cpu time 601.2024: real time 602.1588 free energy TOTEN = -1859.03012270 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- HAMIL1: cpu time 804.7682: real time 806.4532 LRDIAG: cpu time 5.5444: real time 5.5530 LRDIIS: cpu time 28.5502: real time 28.5980 -------------------------------------------- LOOP: cpu time 838.8629: real time 840.6043 free energy TOTEN = -1863.34256382 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- LRDIAG: cpu time 5.5570: real time 5.5601 LRDIIS: cpu time 29.5700: real time 29.6167 -------------------------------------------- LOOP: cpu time 35.1270: real time 35.1768 free energy TOTEN = -1863.50245191 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- LRDIAG: cpu time 5.5125: real time 5.5167 LRDIIS: cpu time 30.7366: real time 30.7933 -------------------------------------------- LOOP: cpu time 36.2492: real time 36.3101 free energy TOTEN = -1863.51101803 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 6) --------------------------------------- LRDIAG: cpu time 5.6699: real time 5.6739 LRDIIS: cpu time 32.4499: real time 32.5031 -------------------------------------------- LOOP: cpu time 38.1198: real time 38.1770 free energy TOTEN = -1863.51246459 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 7) --------------------------------------- LRDIAG: cpu time 5.7774: real time 5.7797 LRDIIS: cpu time 34.5234: real time 34.5838 -------------------------------------------- LOOP: cpu time 40.3007: real time 40.3635 free energy TOTEN = -1863.50630904 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 8) --------------------------------------- LRDIAG: cpu time 5.8012: real time 5.8040 LRDIIS: cpu time 35.5865: real time 35.6380 -------------------------------------------- LOOP: cpu time 41.3878: real time 41.4421 free energy TOTEN = -1863.51326967 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 9) --------------------------------------- LRDIAG: cpu time 5.7162: real time 5.7197 LRDIIS: cpu time 37.5338: real time 37.5978 -------------------------------------------- LOOP: cpu time 43.2500: real time 43.3175 free energy TOTEN = -1863.51119219 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 5.1402: real time 5.1490 HAMIL1: cpu time 13.0570: real time 13.0811 LRDIAG: cpu time 6.0473: real time 6.0550 LRDIIS: cpu time 32.3188: real time 32.3915 LRDIAG: cpu time 8.9062: real time 8.9157 -------------------------------------------- LOOP: cpu time 65.4698: real time 65.5928 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 = -22.48152207 --------------------------------------------------- free energy TOTEN = -22.48152207 eV energy without entropy = -22.48152207 ----------------------------------------- Iteration 1( 2) --------------------------------------- POT+DIJ: cpu time 5.0743: real time 5.0796 HAMIL1: cpu time 12.7052: real time 12.7228 LRDIAG: cpu time 6.2658: real time 6.2693 LRDIIS: cpu time 28.2390: real time 28.2676 LRDIAG: cpu time 8.8793: real time 8.8806 -------------------------------------------- LOOP: cpu time 61.1640: real time 61.2202 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 = -23.07185118 --------------------------------------------------- free energy TOTEN = -23.07185118 eV energy without entropy = -23.07185118 ----------------------------------------- Iteration 1( 3) --------------------------------------- POT+DIJ: cpu time 5.1527: real time 5.1599 HAMIL1: cpu time 13.0798: real time 13.0924 LRDIAG: cpu time 5.8514: real time 5.8538 LRDIIS: cpu time 29.2197: real time 29.2559 LRDIAG: cpu time 5.6681: real time 5.6688 -------------------------------------------- LOOP: cpu time 58.9721: real time 59.0312 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 = -23.08102902 --------------------------------------------------- free energy TOTEN = -23.08102902 eV energy without entropy = -23.08102902 ----------------------------------------- Iteration 1( 4) --------------------------------------- POT+DIJ: cpu time 5.1152: real time 5.1188 HAMIL1: cpu time 13.1122: real time 13.1265 LRDIAG: cpu time 6.1700: real time 6.1723 LRDIIS: cpu time 29.6776: real time 29.7116 LRDIAG: cpu time 5.7761: real time 5.7771 -------------------------------------------- LOOP: cpu time 59.8513: real time 59.9065 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 = -23.08143235 --------------------------------------------------- free energy TOTEN = -23.08143235 eV energy without entropy = -23.08143235 ----------------------------------------- Iteration 1( 5) --------------------------------------- POT+DIJ: cpu time 5.1600: real time 5.1651 HAMIL1: cpu time 13.1023: real time 13.1161 LRDIAG: cpu time 6.1630: real time 6.1651 LRDIIS: cpu time 30.3812: real time 30.4194 LRDIAG: cpu time 5.7850: real time 5.7870 -------------------------------------------- LOOP: cpu time 60.5918: real time 60.6530 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 = -23.08146123 --------------------------------------------------- free energy TOTEN = -23.08146123 eV energy without entropy = -23.08146123 ----------------------------------------- Iteration 1( 6) --------------------------------------- POT+DIJ: cpu time 4.6033: real time 4.6091 HAMIL1: cpu time 13.1243: real time 13.1376 LRDIAG: cpu time 6.1835: real time 6.1924 LRDIIS: cpu time 31.3486: real time 31.3926 LRDIAG: cpu time 5.8858: real time 5.8862 -------------------------------------------- LOOP: cpu time 61.1457: real time 61.2182 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 = -23.08146319 --------------------------------------------------- free energy TOTEN = -23.08146319 eV energy without entropy = -23.08146319 ----------------------------------------- Iteration 1( 7) --------------------------------------- POT+DIJ: cpu time 4.3388: real time 4.3409 HAMIL1: cpu time 12.8066: real time 12.8155 LRDIAG: cpu time 5.8986: real time 5.8994 LRDIIS: cpu time 31.3750: real time 31.4031 LRDIAG: cpu time 5.5596: real time 5.5616 -------------------------------------------- LOOP: cpu time 59.9788: real time 60.0207 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 = -23.08146347 --------------------------------------------------- free energy TOTEN = -23.08146347 eV energy without entropy = -23.08146347 ----------------------------------------- Iteration 1( 8) --------------------------------------- POT+DIJ: cpu time 4.5772: real time 4.5806 HAMIL1: cpu time 12.2836: real time 12.2903 LRDIAG: cpu time 5.9061: real time 5.9048 LRDIIS: cpu time 31.5229: real time 31.5407 LRDIAG: cpu time 5.6962: real time 5.6953 -------------------------------------------- LOOP: cpu time 59.9863: real time 60.0121 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 = -23.08146445 --------------------------------------------------- free energy TOTEN = -23.08146445 eV energy without entropy = -23.08146445 ----------------------------------------- Iteration 1( 9) --------------------------------------- POT+DIJ: cpu time 5.1267: real time 5.1338 HAMIL1: cpu time 12.9889: real time 13.0004 LRDIAG: cpu time 6.1958: real time 6.1978 LRDIIS: cpu time 32.5479: real time 32.5873 LRDIAG: cpu time 5.7918: real time 5.7919 -------------------------------------------- LOOP: cpu time 62.6515: real time 62.7116 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 = -23.08146470 --------------------------------------------------- free energy TOTEN = -23.08146470 eV energy without entropy = -23.08146470 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 1 : 46.161 -0.000 -0.000 dielectric tensor component 1 : 7.253 -0.000 -0.000 -------------------------------------------------------------------------------------------------------- Linear response to external field (no local field effect), progress : Direction: 2 ----------------------------------------- Iteration 2( 1) --------------------------------------- POT+DIJ: cpu time 5.1933: real time 5.1970 HAMIL1: cpu time 13.0761: real time 13.0878 LRDIAG: cpu time 6.1758: real time 6.1799 LRDIIS: cpu time 32.3794: real time 32.4192 LRDIAG: cpu time 8.8678: real time 8.8730 -------------------------------------------- LOOP: cpu time 65.6927: real time 65.7572 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 = -22.47424262 --------------------------------------------------- free energy TOTEN = -22.47424262 eV energy without entropy = -22.47424262 ----------------------------------------- Iteration 2( 2) --------------------------------------- POT+DIJ: cpu time 5.1101: real time 5.1145 HAMIL1: cpu time 13.0802: real time 13.0934 LRDIAG: cpu time 6.1783: real time 6.1818 LRDIIS: cpu time 28.6230: real time 28.6574 LRDIAG: cpu time 8.8726: real time 8.8844 -------------------------------------------- LOOP: cpu time 61.8645: real time 61.9318 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 = -23.05792784 --------------------------------------------------- free energy TOTEN = -23.05792784 eV energy without entropy = -23.05792784 ----------------------------------------- Iteration 2( 3) --------------------------------------- POT+DIJ: cpu time 4.8099: real time 4.8172 HAMIL1: cpu time 13.6996: real time 13.7148 LRDIAG: cpu time 6.1268: real time 6.1276 LRDIIS: cpu time 28.8997: real time 28.9119 LRDIAG: cpu time 5.7659: real time 5.7661 -------------------------------------------- LOOP: cpu time 59.3020: real time 59.3378 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 = -23.06699742 --------------------------------------------------- free energy TOTEN = -23.06699742 eV energy without entropy = -23.06699742 ----------------------------------------- Iteration 2( 4) --------------------------------------- POT+DIJ: cpu time 4.2134: real time 4.2214 HAMIL1: cpu time 12.9088: real time 12.9151 LRDIAG: cpu time 6.4857: real time 6.4867 LRDIIS: cpu time 29.2370: real time 29.2503 LRDIAG: cpu time 5.7437: real time 5.7411 -------------------------------------------- LOOP: cpu time 58.5889: real time 58.6148 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 = -23.06740536 --------------------------------------------------- free energy TOTEN = -23.06740536 eV energy without entropy = -23.06740536 ----------------------------------------- Iteration 2( 5) --------------------------------------- POT+DIJ: cpu time 5.2904: real time 5.2923 HAMIL1: cpu time 12.2591: real time 12.2658 LRDIAG: cpu time 6.6742: real time 6.6761 LRDIIS: cpu time 30.3901: real time 30.4173 LRDIAG: cpu time 5.7242: real time 5.7247 -------------------------------------------- LOOP: cpu time 60.3383: real time 60.3766 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 = -23.06743525 --------------------------------------------------- free energy TOTEN = -23.06743525 eV energy without entropy = -23.06743525 ----------------------------------------- Iteration 2( 6) --------------------------------------- POT+DIJ: cpu time 5.0889: real time 5.0917 HAMIL1: cpu time 13.1084: real time 13.1218 LRDIAG: cpu time 6.3210: real time 6.3227 LRDIIS: cpu time 31.0240: real time 31.0593 LRDIAG: cpu time 6.4095: real time 6.4120 -------------------------------------------- LOOP: cpu time 61.9521: real time 62.0077 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 = -23.06743724 --------------------------------------------------- free energy TOTEN = -23.06743724 eV energy without entropy = -23.06743724 ----------------------------------------- Iteration 2( 7) --------------------------------------- POT+DIJ: cpu time 5.4918: real time 5.4988 HAMIL1: cpu time 13.6374: real time 13.6515 LRDIAG: cpu time 6.3888: real time 6.4026 LRDIIS: cpu time 31.7890: real time 31.8260 LRDIAG: cpu time 5.5730: real time 5.5745 -------------------------------------------- LOOP: cpu time 62.8802: real time 62.9536 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 = -23.06743744 --------------------------------------------------- free energy TOTEN = -23.06743744 eV energy without entropy = -23.06743744 ----------------------------------------- Iteration 2( 8) --------------------------------------- POT+DIJ: cpu time 4.7040: real time 4.7110 HAMIL1: cpu time 13.4324: real time 13.4505 LRDIAG: cpu time 6.2002: real time 6.2050 LRDIIS: cpu time 31.9044: real time 31.9353 LRDIAG: cpu time 5.8514: real time 5.8580 -------------------------------------------- LOOP: cpu time 62.0928: real time 62.1602 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 = -23.06743852 --------------------------------------------------- free energy TOTEN = -23.06743852 eV energy without entropy = -23.06743852 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 2 : 0.000 46.133 0.000 dielectric tensor component 2 : 0.000 7.249 0.000 -------------------------------------------------------------------------------------------------------- Linear response to external field (no local field effect), progress : Direction: 3 ----------------------------------------- Iteration 3( 1) --------------------------------------- POT+DIJ: cpu time 4.2983: real time 4.3015 HAMIL1: cpu time 13.5123: real time 13.5222 LRDIAG: cpu time 6.4329: real time 6.4358 LRDIIS: cpu time 31.9105: real time 31.9257 LRDIAG: cpu time 8.9996: real time 8.9998 -------------------------------------------- LOOP: cpu time 65.1537: real time 65.1853 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 = -23.42885378 --------------------------------------------------- free energy TOTEN = -23.42885378 eV energy without entropy = -23.42885378 ----------------------------------------- Iteration 3( 2) --------------------------------------- POT+DIJ: cpu time 4.2244: real time 4.2278 HAMIL1: cpu time 12.5418: real time 12.5473 LRDIAG: cpu time 6.3770: real time 6.3840 LRDIIS: cpu time 29.0107: real time 29.0235 LRDIAG: cpu time 9.2202: real time 9.2205 -------------------------------------------- LOOP: cpu time 61.3743: real time 61.4033 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 = -24.14719647 --------------------------------------------------- free energy TOTEN = -24.14719647 eV energy without entropy = -24.14719647 ----------------------------------------- Iteration 3( 3) --------------------------------------- POT+DIJ: cpu time 4.6361: real time 4.6385 HAMIL1: cpu time 13.0710: real time 13.0799 LRDIAG: cpu time 6.4756: real time 6.4821 LRDIIS: cpu time 28.9231: real time 28.9393 LRDIAG: cpu time 5.7843: real time 5.7869 -------------------------------------------- LOOP: cpu time 58.8904: real time 58.9269 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 = -24.15812818 --------------------------------------------------- free energy TOTEN = -24.15812818 eV energy without entropy = -24.15812818 ----------------------------------------- Iteration 3( 4) --------------------------------------- POT+DIJ: cpu time 4.5215: real time 4.5232 HAMIL1: cpu time 12.9580: real time 12.9644 LRDIAG: cpu time 6.4059: real time 6.4086 LRDIIS: cpu time 29.6525: real time 29.6931 LRDIAG: cpu time 5.8484: real time 5.8470 -------------------------------------------- LOOP: cpu time 59.3867: real time 59.4367 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 = -24.15854464 --------------------------------------------------- free energy TOTEN = -24.15854464 eV energy without entropy = -24.15854464 ----------------------------------------- Iteration 3( 5) --------------------------------------- POT+DIJ: cpu time 5.6339: real time 5.6364 HAMIL1: cpu time 12.9295: real time 12.9354 LRDIAG: cpu time 5.8177: real time 5.8173 LRDIIS: cpu time 29.9133: real time 29.9300 LRDIAG: cpu time 5.5687: real time 5.5691 -------------------------------------------- LOOP: cpu time 59.8636: real time 59.8887 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 = -24.15857140 --------------------------------------------------- free energy TOTEN = -24.15857140 eV energy without entropy = -24.15857140 ----------------------------------------- Iteration 3( 6) --------------------------------------- POT+DIJ: cpu time 5.1797: real time 5.1828 HAMIL1: cpu time 13.3900: real time 13.3971 LRDIAG: cpu time 6.1631: real time 6.1613 LRDIIS: cpu time 31.3915: real time 31.4134 LRDIAG: cpu time 5.8983: real time 5.8971 -------------------------------------------- LOOP: cpu time 62.0230: real time 62.0521 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 = -24.15857322 --------------------------------------------------- free energy TOTEN = -24.15857322 eV energy without entropy = -24.15857322 ----------------------------------------- Iteration 3( 7) --------------------------------------- POT+DIJ: cpu time 5.5547: real time 5.5580 HAMIL1: cpu time 12.9183: real time 12.9318 LRDIAG: cpu time 6.5526: real time 6.5551 LRDIIS: cpu time 32.1288: real time 32.1450 LRDIAG: cpu time 5.7953: real time 5.7954 -------------------------------------------- LOOP: cpu time 62.9499: real time 62.9857 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 = -24.15857420 --------------------------------------------------- free energy TOTEN = -24.15857420 eV energy without entropy = -24.15857420 ----------------------------------------- Iteration 3( 8) --------------------------------------- POT+DIJ: cpu time 5.3733: real time 5.3773 HAMIL1: cpu time 13.2545: real time 13.2672 LRDIAG: cpu time 6.3132: real time 6.3177 LRDIIS: cpu time 32.1328: real time 32.1536 LRDIAG: cpu time 5.7767: real time 5.7756 -------------------------------------------- LOOP: cpu time 62.8507: real time 62.8918 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 = -24.15857510 --------------------------------------------------- free energy TOTEN = -24.15857510 eV energy without entropy = -24.15857510 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 3 : -0.000 0.000 48.315 dielectric tensor component 3 : -0.000 0.000 7.545 -------------------------------------------------------------------------------------------------------- HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects) ------------------------------------------------------ 7.252918 0.000007 -0.000058 -0.000000 7.249135 0.000006 -0.000044 0.000030 7.544599 ------------------------------------------------------ -------------------------------------------------------------------------------------------------------- Linear response to external field, progress : Direction: 1 ----------------------------------------- Iteration 1( 1) --------------------------------------- POT+DIJ: cpu time 4.7312: real time 4.7355 HAMIL1: cpu time 13.5314: real time 13.5447 LRDIAG: cpu time 6.4395: real time 6.4424 LRDIIS: cpu time 31.8871: real time 31.9037 LRDIAG: cpu time 8.4860: real time 8.4841 -------------------------------------------- LOOP: cpu time 65.0755: real time 65.1106 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 = -22.48152207 --------------------------------------------------- free energy TOTEN = -22.48152207 eV energy without entropy = -22.48152207 ----------------------------------------- Iteration 1( 2) --------------------------------------- POT+DIJ: cpu time 3.7406: real time 3.7430 HAMIL1: cpu time 12.2444: real time 12.2530 LRDIAG: cpu time 5.6661: real time 5.6670 LRDIIS: cpu time 27.6636: real time 27.6748 LRDIAG: cpu time 8.4768: real time 8.4754 MIXING: cpu time 0.0455: real time 0.0457 -------------------------------------------- LOOP: cpu time 62.8647: real time 62.8856 Broyden mixing: rms(total) = 0.69589E+00 rms(broyden)= 0.69578E+00 rms(prec ) = 0.82032E+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 = -23.07185118 --------------------------------------------------- free energy TOTEN = -23.07185118 eV energy without entropy = -23.07185118 ----------------------------------------- Iteration 1( 3) --------------------------------------- POT+DIJ: cpu time 3.4708: real time 3.4728 HAMIL1: cpu time 12.0854: real time 12.0910 LRDIAG: cpu time 5.9248: real time 5.9257 LRDIIS: cpu time 28.0338: real time 28.0479 LRDIAG: cpu time 5.6585: real time 5.6575 MIXING: cpu time 0.0647: real time 0.0648 -------------------------------------------- LOOP: cpu time 60.0677: real time 60.0872 Broyden mixing: rms(total) = 0.41094E+00 rms(broyden)= 0.41094E+00 rms(prec ) = 0.47816E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3589 2.3589 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.43837351 -V(xc)+E(xc) XCENC = 0.25236651 PAW double counting = 1.95123997 -1.94908088 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.23794315 --------------------------------------------------- free energy TOTEN = -22.42179106 eV energy without entropy = -22.42179106 ----------------------------------------- Iteration 1( 4) --------------------------------------- POT+DIJ: cpu time 4.6249: real time 4.6256 HAMIL1: cpu time 12.3170: real time 12.3189 LRDIAG: cpu time 5.7986: real time 5.7988 LRDIIS: cpu time 28.4080: real time 28.4212 LRDIAG: cpu time 5.3455: real time 5.3452 MIXING: cpu time 0.0639: real time 0.0638 -------------------------------------------- LOOP: cpu time 61.3966: real time 61.4126 Broyden mixing: rms(total) = 0.64079E-01 rms(broyden)= 0.64077E-01 rms(prec ) = 0.72801E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.2195 2.0628 2.3761 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.33035634 -V(xc)+E(xc) XCENC = 1.41723817 PAW double counting = 10.44172259 -10.42839969 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.43086663 --------------------------------------------------- free energy TOTEN = -22.33066191 eV energy without entropy = -22.33066191 ----------------------------------------- Iteration 1( 5) --------------------------------------- POT+DIJ: cpu time 4.3762: real time 4.3791 HAMIL1: cpu time 12.3821: real time 12.3844 LRDIAG: cpu time 5.9751: real time 5.9746 LRDIIS: cpu time 28.4462: real time 28.4565 LRDIAG: cpu time 5.7507: real time 5.7507 MIXING: cpu time 0.0598: real time 0.0600 -------------------------------------------- LOOP: cpu time 61.7985: real time 61.8164 Broyden mixing: rms(total) = 0.76522E-02 rms(broyden)= 0.76512E-02 rms(prec ) = 0.83606E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0219 1.5005 2.4726 2.0924 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.40556660 -V(xc)+E(xc) XCENC = 1.54804474 PAW double counting = 10.34786645 -10.33238571 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52457016 --------------------------------------------------- free energy TOTEN = -22.36661127 eV energy without entropy = -22.36661127 ----------------------------------------- Iteration 1( 6) --------------------------------------- POT+DIJ: cpu time 3.9643: real time 3.9700 HAMIL1: cpu time 13.1705: real time 13.1822 LRDIAG: cpu time 6.3992: real time 6.3993 LRDIIS: cpu time 29.8836: real time 29.8938 LRDIAG: cpu time 5.9475: real time 5.9499 MIXING: cpu time 0.1201: real time 0.1202 -------------------------------------------- LOOP: cpu time 64.4923: real time 64.5271 Broyden mixing: rms(total) = 0.37120E-02 rms(broyden)= 0.37117E-02 rms(prec ) = 0.39834E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1196 1.0575 3.0500 1.8667 2.5041 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41866690 -V(xc)+E(xc) XCENC = 1.56205201 PAW double counting = 10.14524430 -10.12980298 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53053685 --------------------------------------------------- free energy TOTEN = -22.37171041 eV energy without entropy = -22.37171041 ----------------------------------------- Iteration 1( 7) --------------------------------------- POT+DIJ: cpu time 5.7120: real time 5.7175 HAMIL1: cpu time 12.2792: real time 12.2959 LRDIAG: cpu time 6.5945: real time 6.6018 LRDIIS: cpu time 29.5011: real time 29.5440 LRDIAG: cpu time 5.4190: real time 5.4225 MIXING: cpu time 0.0749: real time 0.0750 -------------------------------------------- LOOP: cpu time 65.0869: real time 65.1691 Broyden mixing: rms(total) = 0.76978E-03 rms(broyden)= 0.76966E-03 rms(prec ) = 0.90502E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8671 2.8467 2.4397 1.9716 1.1581 0.9196 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42191736 -V(xc)+E(xc) XCENC = 1.56842941 PAW double counting = 9.94288469 -9.92753726 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53700871 --------------------------------------------------- free energy TOTEN = -22.37514922 eV energy without entropy = -22.37514922 ----------------------------------------- Iteration 1( 8) --------------------------------------- POT+DIJ: cpu time 4.9215: real time 4.9300 HAMIL1: cpu time 13.5549: real time 13.5703 LRDIAG: cpu time 5.7414: real time 5.7478 LRDIIS: cpu time 30.0283: real time 30.0720 LRDIAG: cpu time 5.4119: real time 5.4166 MIXING: cpu time 0.0586: real time 0.0586 -------------------------------------------- LOOP: cpu time 64.5674: real time 64.6518 Broyden mixing: rms(total) = 0.20156E-03 rms(broyden)= 0.20152E-03 rms(prec ) = 0.23563E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8891 2.9065 2.4522 2.0120 2.0120 0.9759 0.9759 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42457410 -V(xc)+E(xc) XCENC = 1.56912739 PAW double counting = 9.96853838 -9.95318230 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53489714 --------------------------------------------------- free energy TOTEN = -22.37498776 eV energy without entropy = -22.37498776 ----------------------------------------- Iteration 1( 9) --------------------------------------- POT+DIJ: cpu time 4.9452: real time 4.9516 HAMIL1: cpu time 12.6219: real time 12.6377 LRDIAG: cpu time 5.9806: real time 5.9886 LRDIIS: cpu time 31.1957: real time 31.2409 LRDIAG: cpu time 5.7319: real time 5.7357 MIXING: cpu time 0.0488: real time 0.0489 -------------------------------------------- LOOP: cpu time 65.7142: real time 65.8000 Broyden mixing: rms(total) = 0.42425E-04 rms(broyden)= 0.42414E-04 rms(prec ) = 0.48046E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8233 2.8868 2.5032 2.3206 1.9127 1.1931 1.0187 0.9281 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42415855 -V(xc)+E(xc) XCENC = 1.56909727 PAW double counting = 9.97098467 -9.95561844 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53535288 --------------------------------------------------- free energy TOTEN = -22.37504794 eV energy without entropy = -22.37504794 ----------------------------------------- Iteration 1( 10) --------------------------------------- POT+DIJ: cpu time 4.2315: real time 4.2386 HAMIL1: cpu time 12.4477: real time 12.4662 LRDIAG: cpu time 6.2540: real time 6.2627 LRDIIS: cpu time 32.9453: real time 32.9952 LRDIAG: cpu time 6.2474: real time 6.2536 MIXING: cpu time 0.0662: real time 0.0663 -------------------------------------------- LOOP: cpu time 67.3049: real time 67.4008 Broyden mixing: rms(total) = 0.19590E-04 rms(broyden)= 0.19589E-04 rms(prec ) = 0.21126E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8808 2.9362 2.7200 2.4520 2.1536 1.8711 1.0053 0.9541 0.9541 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42415991 -V(xc)+E(xc) XCENC = 1.56907343 PAW double counting = 9.97095132 -9.95558592 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53533122 --------------------------------------------------- free energy TOTEN = -22.37505229 eV energy without entropy = -22.37505229 ----------------------------------------- Iteration 1( 11) --------------------------------------- POT+DIJ: cpu time 4.9673: real time 4.9748 HAMIL1: cpu time 12.3974: real time 12.4152 LRDIAG: cpu time 5.7452: real time 5.7521 LRDIIS: cpu time 33.3794: real time 33.4289 LRDIAG: cpu time 5.4189: real time 5.4248 MIXING: cpu time 0.0679: real time 0.0681 -------------------------------------------- LOOP: cpu time 66.8028: real time 66.8948 Broyden mixing: rms(total) = 0.62357E-05 rms(broyden)= 0.62352E-05 rms(prec ) = 0.75399E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7878 2.9239 2.7478 2.4471 2.1441 1.9111 1.0476 1.0476 0.9469 0.8738 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42414308 -V(xc)+E(xc) XCENC = 1.56907881 PAW double counting = 9.97205971 -9.95669311 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53535737 --------------------------------------------------- free energy TOTEN = -22.37505504 eV energy without entropy = -22.37505504 ----------------------------------------- Iteration 1( 12) --------------------------------------- POT+DIJ: cpu time 5.1407: real time 5.1473 HAMIL1: cpu time 13.7781: real time 13.7994 LRDIAG: cpu time 5.9126: real time 5.9192 LRDIIS: cpu time 35.3542: real time 35.4088 LRDIAG: cpu time 5.7273: real time 5.7345 MIXING: cpu time 0.0615: real time 0.0616 -------------------------------------------- LOOP: cpu time 70.8074: real time 70.9079 Broyden mixing: rms(total) = 0.13522E-05 rms(broyden)= 0.13518E-05 rms(prec ) = 0.15189E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7291 2.9338 2.7293 2.4457 2.1553 1.8945 1.2203 1.1293 0.9387 0.9387 0.9050 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42415145 -V(xc)+E(xc) XCENC = 1.56907937 PAW double counting = 9.97200367 -9.95663730 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53534925 --------------------------------------------------- free energy TOTEN = -22.37505496 eV energy without entropy = -22.37505496 ----------------------------------------- Iteration 1( 13) --------------------------------------- POT+DIJ: cpu time 4.2633: real time 4.2688 HAMIL1: cpu time 12.1836: real time 12.2007 LRDIAG: cpu time 5.9217: real time 5.9274 LRDIIS: cpu time 36.1574: real time 36.2129 LRDIAG: cpu time 5.3585: real time 5.3636 MIXING: cpu time 0.0768: real time 0.0768 -------------------------------------------- LOOP: cpu time 68.8309: real time 68.9240 Broyden mixing: rms(total) = 0.10558E-05 rms(broyden)= 0.10557E-05 rms(prec ) = 0.12344E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6849 2.9458 2.7312 2.4446 2.1716 1.8710 1.7438 1.0897 0.9684 0.9684 0.9138 0.6854 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42415265 -V(xc)+E(xc) XCENC = 1.56907991 PAW double counting = 9.97199970 -9.95663333 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53534871 --------------------------------------------------- free energy TOTEN = -22.37505509 eV energy without entropy = -22.37505509 ----------------------------------------- Iteration 1( 14) --------------------------------------- POT+DIJ: cpu time 4.6530: real time 4.6612 HAMIL1: cpu time 12.6418: real time 12.6650 LRDIAG: cpu time 5.8869: real time 5.8971 LRDIIS: cpu time 36.9211: real time 36.9806 LRDIAG: cpu time 5.6451: real time 5.6519 MIXING: cpu time 0.0766: real time 0.0768 -------------------------------------------- LOOP: cpu time 70.8810: real time 70.9971 Broyden mixing: rms(total) = 0.46798E-06 rms(broyden)= 0.46789E-06 rms(prec ) = 0.51505E-06 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6297 2.9446 2.7446 2.4346 2.2319 1.8989 1.8989 1.0769 0.9692 0.9692 0.9182 0.7940 0.6750 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42415386 -V(xc)+E(xc) XCENC = 1.56908014 PAW double counting = 9.97199594 -9.95662962 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53534764 --------------------------------------------------- free energy TOTEN = -22.37505504 eV energy without entropy = -22.37505504 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 1 : 44.351 -0.000 -0.000 dielectric tensor component 1 : 7.008 -0.000 -0.000 -------------------------------------------------------------------------------------------------------- FORLOC: cpu time 0.0347: real time 0.0348 FORNL : cpu time 15.6437: real time 15.6514 STRESS: cpu time 25.4702: real time 25.5065 FORCOR: cpu time 0.0710: real time 0.0711 OFIELD: cpu time 0.0133: real time 0.0133 FORLOC: cpu time 0.0352: real time 0.0353 FORNL : cpu time 15.6392: real time 15.6471 STRESS: cpu time 25.2354: real time 25.2791 FORCOR: cpu time 0.0651: real time 0.0652 OFIELD: cpu time 0.0054: real time 0.0054 FORNLD: cpu time 832.8581: real time 834.3952 PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst) ----------------------------------------------------------------------------- -0.00139 -0.14053 48.57869 ( -0.00002 -0.00505 1.91301) -0.14061 0.00031 -0.00051 ( -0.00505 -0.00002 -0.00000) 48.57874 -0.00049 0.00028 ( 1.91301 -0.00000 -0.00002) PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2) ----------------------------------------------------------------------------- -0.00002 -0.00169 0.58263 -0.00169 0.00000 -0.00001 0.58263 -0.00001 0.00000 POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic) ----------------------------------------------------------------------------------------- 1.54402 0.89144 2.53617 2.65806 -0.00006 0.00007 ( 0.21269 4.00000) 1.54402 4.45720 7.57170 2.68203 -0.00005 -0.00006 ( 0.21299 4.00000) 0.00000 0.00000 10.08827 2.67746 -0.00001 -0.00002 ( 0.21264 4.00000) 0.00000 0.00001 5.07336 2.67751 0.00004 0.00002 ( 0.21292 4.00000) 0.00000 3.56576 2.53617 2.65805 -0.00003 0.00001 ( 0.21269 4.00000) 0.00000 1.78288 7.57170 2.68196 -0.00000 -0.00006 ( 0.21299 4.00000) 1.54402 2.67433 10.08827 2.67748 -0.00003 0.00001 ( 0.21264 4.00000) 1.54402 2.67434 5.07336 2.67757 -0.00003 -0.00001 ( 0.21292 4.00000) 1.54402 6.24009 2.53617 2.65806 -0.00001 0.00001 ( 0.21269 4.00000) 1.54402 9.80585 7.57170 2.68203 0.00000 0.00002 ( 0.21299 4.00000) 0.00000 5.34865 10.08827 2.67746 0.00001 0.00003 ( 0.21264 4.00000) 0.00000 5.34866 5.07336 2.67750 0.00004 0.00007 ( 0.21292 4.00000) 0.00000 8.91441 2.53617 2.65805 0.00003 -0.00002 ( 0.21269 4.00000) 0.00000 7.13153 7.57170 2.68196 -0.00005 -0.00005 ( 0.21299 4.00000) 1.54402 8.02298 10.08827 2.67748 -0.00001 -0.00001 ( 0.21264 4.00000) 1.54402 8.02299 5.07336 2.67755 0.00003 -0.00005 ( 0.21292 4.00000) 4.63208 0.89144 2.53617 2.65807 -0.00003 0.00004 ( 0.21269 4.00000) 4.63208 4.45720 7.57170 2.68202 -0.00002 -0.00002 ( 0.21299 4.00000) 3.08805 0.00000 10.08827 2.67751 0.00002 0.00002 ( 0.21264 4.00000) 3.08805 0.00001 5.07336 2.67753 -0.00004 -0.00001 ( 0.21292 4.00000) 3.08805 3.56576 2.53617 2.65811 -0.00001 0.00003 ( 0.21269 4.00000) 3.08805 1.78288 7.57170 2.68199 -0.00001 0.00004 ( 0.21299 4.00000) 4.63208 2.67433 10.08827 2.67746 0.00009 -0.00005 ( 0.21264 4.00000) 4.63208 2.67434 5.07336 2.67757 0.00001 0.00001 ( 0.21292 4.00000) 4.63208 6.24009 2.53617 2.65805 0.00005 0.00004 ( 0.21269 4.00000) 4.63208 9.80585 7.57170 2.68199 0.00001 0.00000 ( 0.21299 4.00000) 3.08805 5.34865 10.08827 2.67751 0.00004 0.00001 ( 0.21264 4.00000) 3.08805 5.34866 5.07336 2.67760 -0.00003 -0.00001 ( 0.21292 4.00000) 3.08805 8.91441 2.53617 2.65811 -0.00001 0.00001 ( 0.21269 4.00000) 3.08805 7.13153 7.57170 2.68203 -0.00002 0.00005 ( 0.21299 4.00000) 4.63208 8.02298 10.08827 2.67742 0.00003 -0.00002 ( 0.21264 4.00000) 4.63208 8.02299 5.07336 2.67753 -0.00003 0.00004 ( 0.21292 4.00000) 7.72012 0.89144 2.53617 2.65809 -0.00004 0.00002 ( 0.21269 4.00000) 7.72012 4.45720 7.57170 2.68198 0.00003 -0.00003 ( 0.21299 4.00000) 6.17610 0.00000 10.08827 2.67746 -0.00007 -0.00002 ( 0.21264 4.00000) 6.17610 0.00001 5.07336 2.67750 0.00001 -0.00005 ( 0.21292 4.00000) 6.17610 3.56576 2.53617 2.65803 0.00001 0.00005 ( 0.21269 4.00000) 6.17610 1.78288 7.57170 2.68198 -0.00000 -0.00002 ( 0.21299 4.00000) 7.72012 2.67433 10.08827 2.67748 -0.00002 0.00004 ( 0.21264 4.00000) 7.72012 2.67434 5.07336 2.67758 -0.00001 -0.00001 ( 0.21292 4.00000) 7.72012 6.24009 2.53617 2.65807 -0.00002 -0.00000 ( 0.21269 4.00000) 7.72012 9.80585 7.57170 2.68201 -0.00004 0.00002 ( 0.21299 4.00000) 6.17610 5.34865 10.08827 2.67748 -0.00003 -0.00000 ( 0.21264 4.00000) 6.17610 5.34866 5.07336 2.67751 -0.00002 -0.00000 ( 0.21292 4.00000) 6.17610 8.91441 2.53617 2.65803 -0.00000 -0.00001 ( 0.21269 4.00000) 6.17610 7.13153 7.57170 2.68197 -0.00002 0.00000 ( 0.21299 4.00000) 7.72012 8.02298 10.08827 2.67750 -0.00000 0.00000 ( 0.21264 4.00000) 7.72012 8.02299 5.07336 2.67753 0.00001 -0.00003 ( 0.21292 4.00000) 10.80818 0.89144 2.53617 2.65809 0.00002 0.00006 ( 0.21269 4.00000) 10.80818 4.45720 7.57170 2.68198 -0.00001 -0.00001 ( 0.21299 4.00000) 9.26415 0.00000 10.08827 2.67743 0.00006 -0.00003 ( 0.21264 4.00000) 9.26415 0.00001 5.07336 2.67757 -0.00004 -0.00002 ( 0.21292 4.00000) 9.26415 3.56576 2.53617 2.65808 0.00002 0.00006 ( 0.21269 4.00000) 9.26415 1.78288 7.57170 2.68202 -0.00003 0.00001 ( 0.21299 4.00000) 10.80818 2.67433 10.08827 2.67746 0.00000 -0.00002 ( 0.21264 4.00000) 10.80818 2.67434 5.07336 2.67753 0.00000 0.00003 ( 0.21292 4.00000) 10.80818 6.24009 2.53617 2.65803 0.00003 0.00004 ( 0.21269 4.00000) 10.80818 9.80585 7.57170 2.68201 0.00002 0.00002 ( 0.21299 4.00000) 9.26415 5.34865 10.08827 2.67744 0.00009 -0.00003 ( 0.21264 4.00000) 9.26415 5.34866 5.07336 2.67756 0.00001 -0.00005 ( 0.21292 4.00000) 9.26415 8.91441 2.53617 2.65800 0.00004 0.00005 ( 0.21269 4.00000) 9.26415 7.13153 7.57170 2.68201 -0.00004 -0.00001 ( 0.21299 4.00000) 10.80818 8.02298 10.08827 2.67750 0.00003 0.00000 ( 0.21264 4.00000) 10.80818 8.02299 5.07336 2.67758 -0.00004 -0.00003 ( 0.21292 4.00000) 1.54402 0.89144 4.44620 -2.69484 0.00013 -0.00001 ( -0.08942 4.00000) 1.54402 4.45721 9.46368 -2.69533 -0.00001 -0.00002 ( -0.09006 4.00000) 0.00000 0.00000 1.88856 -2.63796 -0.00005 -0.00000 ( -0.08861 4.00000) 0.00000 10.69730 6.95339 -2.66093 0.00006 0.00003 ( -0.09053 4.00000) 0.00000 3.56576 4.44620 -2.69481 -0.00002 0.00009 ( -0.08942 4.00000) 0.00000 1.78289 9.46368 -2.69529 -0.00001 -0.00002 ( -0.09006 4.00000) 1.54402 2.67433 1.88856 -2.63805 0.00005 -0.00000 ( -0.08861 4.00000) 1.54402 2.67433 6.95339 -2.66085 -0.00001 0.00000 ( -0.09053 4.00000) 1.54402 6.24010 4.44620 -2.69485 0.00017 0.00002 ( -0.08942 4.00000) 1.54402 9.80586 9.46368 -2.69532 -0.00004 -0.00001 ( -0.09006 4.00000) 0.00000 5.34865 1.88856 -2.63795 -0.00006 -0.00001 ( -0.08861 4.00000) 0.00000 5.34865 6.95339 -2.66086 0.00006 -0.00003 ( -0.09053 4.00000) 0.00000 8.91441 4.44620 -2.69470 0.00004 0.00014 ( -0.08942 4.00000) 0.00000 7.13154 9.46368 -2.69534 -0.00001 0.00013 ( -0.09006 4.00000) 1.54402 8.02298 1.88856 -2.63809 0.00004 -0.00003 ( -0.08861 4.00000) 1.54402 8.02298 6.95339 -2.66089 -0.00005 0.00010 ( -0.09053 4.00000) 4.63208 0.89144 4.44620 -2.69467 0.00003 0.00002 ( -0.08942 4.00000) 4.63208 4.45721 9.46368 -2.69529 -0.00020 0.00005 ( -0.09006 4.00000) 3.08805 0.00000 1.88856 -2.63804 -0.00005 0.00009 ( -0.08861 4.00000) 3.08805 10.69730 6.95339 -2.66082 -0.00004 0.00003 ( -0.09053 4.00000) 3.08805 3.56576 4.44620 -2.69474 0.00013 -0.00001 ( -0.08942 4.00000) 3.08805 1.78289 9.46368 -2.69526 -0.00000 0.00006 ( -0.09006 4.00000) 4.63208 2.67433 1.88856 -2.63797 -0.00005 0.00007 ( -0.08861 4.00000) 4.63208 2.67433 6.95339 -2.66086 0.00002 0.00009 ( -0.09053 4.00000) 4.63208 6.24010 4.44620 -2.69479 0.00000 0.00002 ( -0.08942 4.00000) 4.63208 9.80586 9.46368 -2.69533 -0.00012 0.00013 ( -0.09006 4.00000) 3.08805 5.34865 1.88856 -2.63800 -0.00010 0.00013 ( -0.08861 4.00000) 3.08805 5.34865 6.95339 -2.66087 -0.00009 -0.00004 ( -0.09053 4.00000) 3.08805 8.91441 4.44620 -2.69480 0.00012 -0.00004 ( -0.08942 4.00000) 3.08805 7.13154 9.46368 -2.69525 -0.00013 0.00002 ( -0.09006 4.00000) 4.63208 8.02298 1.88856 -2.63808 -0.00005 0.00012 ( -0.08861 4.00000) 4.63208 8.02298 6.95339 -2.66082 -0.00003 0.00004 ( -0.09053 4.00000) 7.72012 0.89144 4.44620 -2.69483 0.00008 -0.00001 ( -0.08942 4.00000) 7.72012 4.45721 9.46368 -2.69540 0.00005 -0.00007 ( -0.09006 4.00000) 6.17610 0.00000 1.88856 -2.63805 -0.00009 -0.00001 ( -0.08861 4.00000) 6.17610 10.69730 6.95339 -2.66092 -0.00002 0.00007 ( -0.09053 4.00000) 6.17610 3.56576 4.44620 -2.69478 0.00009 0.00022 ( -0.08942 4.00000) 6.17610 1.78289 9.46368 -2.69536 -0.00005 0.00004 ( -0.09006 4.00000) 7.72012 2.67433 1.88856 -2.63802 -0.00001 -0.00001 ( -0.08861 4.00000) 7.72012 2.67433 6.95339 -2.66087 0.00000 -0.00007 ( -0.09053 4.00000) 7.72012 6.24010 4.44620 -2.69479 0.00018 -0.00003 ( -0.08942 4.00000) 7.72012 9.80586 9.46368 -2.69531 0.00004 0.00002 ( -0.09006 4.00000) 6.17610 5.34865 1.88856 -2.63804 -0.00000 -0.00006 ( -0.08861 4.00000) 6.17610 5.34865 6.95339 -2.66083 -0.00006 0.00014 ( -0.09053 4.00000) 6.17610 8.91441 4.44620 -2.69476 0.00011 0.00010 ( -0.08942 4.00000) 6.17610 7.13154 9.46368 -2.69526 -0.00004 0.00004 ( -0.09006 4.00000) 7.72012 8.02298 1.88856 -2.63800 -0.00006 -0.00007 ( -0.08861 4.00000) 7.72012 8.02298 6.95339 -2.66082 -0.00004 -0.00002 ( -0.09053 4.00000) 10.80818 0.89144 4.44620 -2.69479 0.00004 0.00000 ( -0.08942 4.00000) 10.80818 4.45721 9.46368 -2.69531 -0.00019 -0.00002 ( -0.09006 4.00000) 9.26415 0.00000 1.88856 -2.63807 -0.00004 0.00009 ( -0.08861 4.00000) 9.26415 10.69730 6.95339 -2.66085 0.00003 -0.00005 ( -0.09053 4.00000) 9.26415 3.56576 4.44620 -2.69480 0.00019 -0.00000 ( -0.08942 4.00000) 9.26415 1.78289 9.46368 -2.69530 -0.00014 0.00008 ( -0.09006 4.00000) 10.80818 2.67433 1.88856 -2.63801 0.00006 0.00011 ( -0.08861 4.00000) 10.80818 2.67433 6.95339 -2.66088 -0.00017 0.00004 ( -0.09053 4.00000) 10.80818 6.24010 4.44620 -2.69479 0.00008 0.00000 ( -0.08942 4.00000) 10.80818 9.80586 9.46368 -2.69529 -0.00012 0.00002 ( -0.09006 4.00000) 9.26415 5.34865 1.88856 -2.63807 0.00007 0.00009 ( -0.08861 4.00000) 9.26415 5.34865 6.95339 -2.66080 -0.00001 -0.00003 ( -0.09053 4.00000) 9.26415 8.91441 4.44620 -2.69480 0.00010 -0.00009 ( -0.08942 4.00000) 9.26415 7.13154 9.46368 -2.69527 -0.00012 0.00000 ( -0.09006 4.00000) 10.80818 8.02298 1.88856 -2.63793 -0.00003 -0.00001 ( -0.08861 4.00000) 10.80818 8.02298 6.95339 -2.66077 -0.00010 0.00012 ( -0.09053 4.00000) ----------------------------------------------------------------------------------------- total drift (improves with k-points): 0.09784 -0.00058 0.00194 -------------------------------------------------------------------------------------------------------- Linear response to external field, progress : Direction: 2 ----------------------------------------- Iteration 2( 1) --------------------------------------- POT+DIJ: cpu time 5.9056: real time 5.9127 HAMIL1: cpu time 13.3062: real time 13.3234 LRDIAG: cpu time 6.1938: real time 6.1988 LRDIIS: cpu time 31.6163: real time 31.6776 LRDIAG: cpu time 9.4447: real time 9.4514 -------------------------------------------- LOOP: cpu time 66.4670: real time 66.5644 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 = -22.47424262 --------------------------------------------------- free energy TOTEN = -22.47424262 eV energy without entropy = -22.47424262 ----------------------------------------- Iteration 2( 2) --------------------------------------- POT+DIJ: cpu time 5.6923: real time 5.7006 HAMIL1: cpu time 13.1973: real time 13.2228 LRDIAG: cpu time 6.3336: real time 6.3433 LRDIIS: cpu time 28.0491: real time 28.1059 LRDIAG: cpu time 9.4393: real time 9.4460 MIXING: cpu time 0.0715: real time 0.0715 -------------------------------------------- LOOP: cpu time 67.7421: real time 67.8518 Broyden mixing: rms(total) = 0.69584E+00 rms(broyden)= 0.69553E+00 rms(prec ) = 0.82008E+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 = -23.05792784 --------------------------------------------------- free energy TOTEN = -23.05792784 eV energy without entropy = -23.05792784 ----------------------------------------- Iteration 2( 3) --------------------------------------- POT+DIJ: cpu time 4.6459: real time 4.6535 HAMIL1: cpu time 13.2480: real time 13.2739 LRDIAG: cpu time 6.5459: real time 6.5556 LRDIIS: cpu time 28.8095: real time 28.8475 LRDIAG: cpu time 5.8392: real time 5.8445 MIXING: cpu time 0.0695: real time 0.0698 -------------------------------------------- LOOP: cpu time 64.3863: real time 64.4784 Broyden mixing: rms(total) = 0.41077E+00 rms(broyden)= 0.41076E+00 rms(prec ) = 0.47798E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3586 2.3586 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.43835616 -V(xc)+E(xc) XCENC = 0.25261614 PAW double counting = 1.95121850 -1.94905914 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.22380047 --------------------------------------------------- free energy TOTEN = -22.40738112 eV energy without entropy = -22.40738112 ----------------------------------------- Iteration 2( 4) --------------------------------------- POT+DIJ: cpu time 5.7504: real time 5.7577 HAMIL1: cpu time 13.4237: real time 13.4445 LRDIAG: cpu time 5.9723: real time 5.9795 LRDIIS: cpu time 29.3708: real time 29.4188 LRDIAG: cpu time 5.5695: real time 5.5742 MIXING: cpu time 0.1023: real time 0.1023 -------------------------------------------- LOOP: cpu time 65.6750: real time 65.7658 Broyden mixing: rms(total) = 0.64027E-01 rms(broyden)= 0.64021E-01 rms(prec ) = 0.72728E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.2183 2.0560 2.3805 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.32920426 -V(xc)+E(xc) XCENC = 1.41660562 PAW double counting = 10.44456788 -10.43124169 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.41756319 --------------------------------------------------- free energy TOTEN = -22.31683564 eV energy without entropy = -22.31683564 ----------------------------------------- Iteration 2( 5) --------------------------------------- POT+DIJ: cpu time 6.2522: real time 6.2567 HAMIL1: cpu time 13.2866: real time 13.2999 LRDIAG: cpu time 6.3930: real time 6.3963 LRDIIS: cpu time 28.7784: real time 28.8184 LRDIAG: cpu time 5.8650: real time 5.8698 MIXING: cpu time 0.0395: real time 0.0395 -------------------------------------------- LOOP: cpu time 65.8248: real time 65.8955 Broyden mixing: rms(total) = 0.76896E-02 rms(broyden)= 0.76877E-02 rms(prec ) = 0.83951E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0147 1.4776 2.4668 2.0995 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.40578115 -V(xc)+E(xc) XCENC = 1.54801918 PAW double counting = 10.35210059 -10.33661484 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.51033124 --------------------------------------------------- free energy TOTEN = -22.35260746 eV energy without entropy = -22.35260746 ----------------------------------------- Iteration 2( 6) --------------------------------------- POT+DIJ: cpu time 3.8272: real time 3.8334 HAMIL1: cpu time 12.9982: real time 13.0164 LRDIAG: cpu time 6.8083: real time 6.8173 LRDIIS: cpu time 29.5876: real time 29.6353 LRDIAG: cpu time 5.8093: real time 5.8136 MIXING: cpu time 0.0790: real time 0.0793 -------------------------------------------- LOOP: cpu time 64.2510: real time 64.3410 Broyden mixing: rms(total) = 0.37202E-02 rms(broyden)= 0.37196E-02 rms(prec ) = 0.39974E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1057 1.0500 3.0012 1.8642 2.5075 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41795985 -V(xc)+E(xc) XCENC = 1.56156475 PAW double counting = 10.14541325 -10.12997262 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.51671978 --------------------------------------------------- free energy TOTEN = -22.35767425 eV energy without entropy = -22.35767425 ----------------------------------------- Iteration 2( 7) --------------------------------------- POT+DIJ: cpu time 4.8506: real time 4.8577 HAMIL1: cpu time 12.5732: real time 12.5897 LRDIAG: cpu time 5.7225: real time 5.7284 LRDIIS: cpu time 29.9428: real time 29.9966 LRDIAG: cpu time 5.6216: real time 5.6268 MIXING: cpu time 0.0698: real time 0.0699 -------------------------------------------- LOOP: cpu time 63.6168: real time 63.7095 Broyden mixing: rms(total) = 0.73800E-03 rms(broyden)= 0.73776E-03 rms(prec ) = 0.87512E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8679 2.8244 2.4320 1.9782 0.9411 1.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42144302 -V(xc)+E(xc) XCENC = 1.56800181 PAW double counting = 9.94382260 -9.92847925 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52299739 --------------------------------------------------- free energy TOTEN = -22.36109525 eV energy without entropy = -22.36109525 ----------------------------------------- Iteration 2( 8) --------------------------------------- POT+DIJ: cpu time 4.6668: real time 4.6763 HAMIL1: cpu time 13.2277: real time 13.2473 LRDIAG: cpu time 6.2798: real time 6.2864 LRDIIS: cpu time 30.5346: real time 30.5766 LRDIAG: cpu time 6.0926: real time 6.0959 MIXING: cpu time 0.0540: real time 0.0541 -------------------------------------------- LOOP: cpu time 65.9711: real time 66.0539 Broyden mixing: rms(total) = 0.21256E-03 rms(broyden)= 0.21244E-03 rms(prec ) = 0.24855E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8569 2.9029 2.4559 1.9125 1.9125 0.9787 0.9787 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42420162 -V(xc)+E(xc) XCENC = 1.56881847 PAW double counting = 9.96775934 -9.95240723 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52094747 --------------------------------------------------- free energy TOTEN = -22.36097852 eV energy without entropy = -22.36097852 ----------------------------------------- Iteration 2( 9) --------------------------------------- POT+DIJ: cpu time 5.4442: real time 5.4485 HAMIL1: cpu time 13.1180: real time 13.1328 LRDIAG: cpu time 5.8970: real time 5.9018 LRDIIS: cpu time 31.1808: real time 31.2282 LRDIAG: cpu time 5.7004: real time 5.7068 MIXING: cpu time 0.0979: real time 0.0981 -------------------------------------------- LOOP: cpu time 66.5209: real time 66.6053 Broyden mixing: rms(total) = 0.55336E-04 rms(broyden)= 0.55315E-04 rms(prec ) = 0.60258E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8184 2.8835 2.4950 2.3071 1.9084 1.1800 1.0284 0.9264 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42375691 -V(xc)+E(xc) XCENC = 1.56878716 PAW double counting = 9.96789148 -9.95253142 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52143864 --------------------------------------------------- free energy TOTEN = -22.36104833 eV energy without entropy = -22.36104833 ----------------------------------------- Iteration 2( 10) --------------------------------------- POT+DIJ: cpu time 5.4575: real time 5.4697 HAMIL1: cpu time 13.1989: real time 13.2170 LRDIAG: cpu time 6.0828: real time 6.0845 LRDIIS: cpu time 32.9349: real time 32.9889 LRDIAG: cpu time 5.7867: real time 5.7934 MIXING: cpu time 0.0909: real time 0.0910 -------------------------------------------- LOOP: cpu time 68.7122: real time 68.8115 Broyden mixing: rms(total) = 0.20029E-04 rms(broyden)= 0.20025E-04 rms(prec ) = 0.21899E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8182 2.9093 2.5378 2.4600 2.0145 1.6327 1.0676 0.9617 0.9617 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42376585 -V(xc)+E(xc) XCENC = 1.56876795 PAW double counting = 9.96915571 -9.95379468 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52141491 --------------------------------------------------- free energy TOTEN = -22.36105179 eV energy without entropy = -22.36105179 ----------------------------------------- Iteration 2( 11) --------------------------------------- POT+DIJ: cpu time 5.2510: real time 5.2611 HAMIL1: cpu time 13.1128: real time 13.1367 LRDIAG: cpu time 6.0669: real time 6.0732 LRDIIS: cpu time 33.9318: real time 33.9935 LRDIAG: cpu time 5.7871: real time 5.7927 MIXING: cpu time 0.0955: real time 0.0955 -------------------------------------------- LOOP: cpu time 69.3562: real time 69.4700 Broyden mixing: rms(total) = 0.82600E-05 rms(broyden)= 0.82591E-05 rms(prec ) = 0.98744E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7898 2.9246 2.7210 2.4520 2.0821 1.8939 1.1477 1.0450 0.9613 0.8805 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42374809 -V(xc)+E(xc) XCENC = 1.56877511 PAW double counting = 9.97010731 -9.95474507 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52144397 --------------------------------------------------- free energy TOTEN = -22.36105470 eV energy without entropy = -22.36105470 ----------------------------------------- Iteration 2( 12) --------------------------------------- POT+DIJ: cpu time 5.2478: real time 5.2573 HAMIL1: cpu time 13.1002: real time 13.1232 LRDIAG: cpu time 6.1205: real time 6.1287 LRDIIS: cpu time 35.2745: real time 35.3476 LRDIAG: cpu time 5.7658: real time 5.7718 MIXING: cpu time 0.0928: real time 0.0930 -------------------------------------------- LOOP: cpu time 70.7130: real time 70.8390 Broyden mixing: rms(total) = 0.14902E-05 rms(broyden)= 0.14890E-05 rms(prec ) = 0.16594E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7193 2.9272 2.7078 2.4396 2.1451 1.8899 1.1451 1.1451 0.9244 0.9244 0.9450 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42375553 -V(xc)+E(xc) XCENC = 1.56877458 PAW double counting = 9.97015521 -9.95479320 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52143634 --------------------------------------------------- free energy TOTEN = -22.36105527 eV energy without entropy = -22.36105527 ----------------------------------------- Iteration 2( 13) --------------------------------------- POT+DIJ: cpu time 5.2267: real time 5.2351 HAMIL1: cpu time 13.0298: real time 13.0498 LRDIAG: cpu time 6.0182: real time 6.0244 LRDIIS: cpu time 36.7887: real time 36.8691 LRDIAG: cpu time 5.7338: real time 5.7410 MIXING: cpu time 0.0870: real time 0.0871 -------------------------------------------- LOOP: cpu time 72.1765: real time 72.3027 Broyden mixing: rms(total) = 0.11194E-05 rms(broyden)= 0.11193E-05 rms(prec ) = 0.13102E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6754 2.9330 2.7085 2.4388 2.1968 1.9011 1.3681 1.2034 0.9809 0.9809 0.9472 0.7711 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42375563 -V(xc)+E(xc) XCENC = 1.56877451 PAW double counting = 9.97015985 -9.95479787 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52143614 --------------------------------------------------- free energy TOTEN = -22.36105528 eV energy without entropy = -22.36105528 ----------------------------------------- Iteration 2( 14) --------------------------------------- POT+DIJ: cpu time 5.1371: real time 5.1466 HAMIL1: cpu time 12.1899: real time 12.2039 LRDIAG: cpu time 5.6135: real time 5.6167 LRDIIS: cpu time 36.6547: real time 36.7067 LRDIAG: cpu time 5.3488: real time 5.3525 MIXING: cpu time 0.0629: real time 0.0631 -------------------------------------------- LOOP: cpu time 69.7692: real time 69.8558 Broyden mixing: rms(total) = 0.46691E-06 rms(broyden)= 0.46678E-06 rms(prec ) = 0.50252E-06 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6304 2.9403 2.7324 2.4375 2.2590 1.8969 1.5703 1.2088 1.0279 1.0279 0.9575 0.8347 0.6714 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42375718 -V(xc)+E(xc) XCENC = 1.56877487 PAW double counting = 9.97016412 -9.95480216 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52143494 --------------------------------------------------- free energy TOTEN = -22.36105529 eV energy without entropy = -22.36105529 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 2 : 0.000 44.323 0.000 dielectric tensor component 2 : 0.000 7.004 0.000 -------------------------------------------------------------------------------------------------------- FORLOC: cpu time 0.0305: real time 0.0305 FORNL : cpu time 15.5760: real time 15.5797 STRESS: cpu time 24.7698: real time 24.7953 FORCOR: cpu time 0.0697: real time 0.0698 OFIELD: cpu time 0.0091: real time 0.0091 FORLOC: cpu time 0.0304: real time 0.0305 FORNL : cpu time 15.6347: real time 15.6397 STRESS: cpu time 24.8774: real time 24.9047 FORCOR: cpu time 0.0674: real time 0.0675 OFIELD: cpu time 0.0070: real time 0.0070 FORNLD: cpu time 870.5525: real time 871.7557 PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst) ----------------------------------------------------------------------------- -0.14047 -0.00032 -0.00084 ( -0.00505 0.00000 0.00000) -0.00036 0.14083 48.57654 ( 0.00000 0.00504 1.91306) -0.00083 48.57654 0.00047 ( 0.00000 1.91306 -0.00001) PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2) ----------------------------------------------------------------------------- -0.00168 -0.00000 -0.00001 -0.00000 0.00169 0.58261 -0.00001 0.58261 0.00001 POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic) ----------------------------------------------------------------------------------------- 1.54402 0.89144 2.53617 0.00000 2.65823 0.00003 ( 0.21269 4.00000) 1.54402 4.45720 7.57170 0.00004 2.68215 -0.00001 ( 0.21299 4.00000) 0.00000 0.00000 10.08827 -0.00000 2.67769 0.00006 ( 0.21264 4.00000) 0.00000 0.00001 5.07336 -0.00005 2.67777 -0.00000 ( 0.21292 4.00000) 0.00000 3.56576 2.53617 -0.00000 2.65826 -0.00006 ( 0.21269 4.00000) 0.00000 1.78288 7.57170 -0.00005 2.68223 0.00001 ( 0.21299 4.00000) 1.54402 2.67433 10.08827 0.00005 2.67758 -0.00005 ( 0.21264 4.00000) 1.54402 2.67434 5.07336 -0.00002 2.67775 -0.00003 ( 0.21292 4.00000) 1.54402 6.24009 2.53617 -0.00009 2.65832 0.00002 ( 0.21269 4.00000) 1.54402 9.80585 7.57170 0.00003 2.68214 0.00004 ( 0.21299 4.00000) 0.00000 5.34865 10.08827 0.00003 2.67765 -0.00001 ( 0.21264 4.00000) 0.00000 5.34866 5.07336 -0.00003 2.67774 -0.00004 ( 0.21292 4.00000) 0.00000 8.91441 2.53617 0.00003 2.65834 -0.00012 ( 0.21269 4.00000) 0.00000 7.13153 7.57170 -0.00004 2.68220 -0.00001 ( 0.21299 4.00000) 1.54402 8.02298 10.08827 0.00002 2.67762 0.00000 ( 0.21264 4.00000) 1.54402 8.02299 5.07336 0.00003 2.67776 -0.00005 ( 0.21292 4.00000) 4.63208 0.89144 2.53617 -0.00006 2.65833 -0.00000 ( 0.21269 4.00000) 4.63208 4.45720 7.57170 -0.00001 2.68222 -0.00003 ( 0.21299 4.00000) 3.08805 0.00000 10.08827 -0.00002 2.67765 -0.00001 ( 0.21264 4.00000) 3.08805 0.00001 5.07336 0.00007 2.67771 -0.00001 ( 0.21292 4.00000) 3.08805 3.56576 2.53617 0.00010 2.65829 -0.00004 ( 0.21269 4.00000) 3.08805 1.78288 7.57170 -0.00006 2.68216 0.00006 ( 0.21299 4.00000) 4.63208 2.67433 10.08827 -0.00007 2.67760 0.00000 ( 0.21264 4.00000) 4.63208 2.67434 5.07336 0.00001 2.67769 -0.00004 ( 0.21292 4.00000) 4.63208 6.24009 2.53617 -0.00000 2.65833 -0.00003 ( 0.21269 4.00000) 4.63208 9.80585 7.57170 -0.00005 2.68218 -0.00000 ( 0.21299 4.00000) 3.08805 5.34865 10.08827 0.00005 2.67766 0.00003 ( 0.21264 4.00000) 3.08805 5.34866 5.07336 0.00009 2.67773 -0.00006 ( 0.21292 4.00000) 3.08805 8.91441 2.53617 0.00003 2.65825 -0.00000 ( 0.21269 4.00000) 3.08805 7.13153 7.57170 -0.00003 2.68219 0.00009 ( 0.21299 4.00000) 4.63208 8.02298 10.08827 -0.00007 2.67764 -0.00002 ( 0.21264 4.00000) 4.63208 8.02299 5.07336 -0.00004 2.67772 0.00004 ( 0.21292 4.00000) 7.72012 0.89144 2.53617 -0.00002 2.65829 -0.00008 ( 0.21269 4.00000) 7.72012 4.45720 7.57170 -0.00001 2.68222 -0.00001 ( 0.21299 4.00000) 6.17610 0.00000 10.08827 0.00007 2.67753 -0.00005 ( 0.21264 4.00000) 6.17610 0.00001 5.07336 -0.00004 2.67777 -0.00006 ( 0.21292 4.00000) 6.17610 3.56576 2.53617 -0.00002 2.65829 -0.00005 ( 0.21269 4.00000) 6.17610 1.78288 7.57170 -0.00002 2.68213 0.00001 ( 0.21299 4.00000) 7.72012 2.67433 10.08827 0.00002 2.67762 0.00002 ( 0.21264 4.00000) 7.72012 2.67434 5.07336 0.00001 2.67777 -0.00002 ( 0.21292 4.00000) 7.72012 6.24009 2.53617 -0.00000 2.65824 -0.00004 ( 0.21269 4.00000) 7.72012 9.80585 7.57170 -0.00006 2.68214 0.00004 ( 0.21299 4.00000) 6.17610 5.34865 10.08827 0.00001 2.67763 -0.00005 ( 0.21264 4.00000) 6.17610 5.34866 5.07336 -0.00003 2.67775 -0.00002 ( 0.21292 4.00000) 6.17610 8.91441 2.53617 -0.00002 2.65830 0.00006 ( 0.21269 4.00000) 6.17610 7.13153 7.57170 -0.00003 2.68217 0.00003 ( 0.21299 4.00000) 7.72012 8.02298 10.08827 0.00003 2.67769 0.00003 ( 0.21264 4.00000) 7.72012 8.02299 5.07336 -0.00003 2.67777 0.00001 ( 0.21292 4.00000) 10.80818 0.89144 2.53617 0.00015 2.65827 -0.00002 ( 0.21269 4.00000) 10.80818 4.45720 7.57170 0.00001 2.68222 0.00006 ( 0.21299 4.00000) 9.26415 0.00000 10.08827 -0.00002 2.67763 -0.00002 ( 0.21264 4.00000) 9.26415 0.00001 5.07336 0.00008 2.67772 -0.00005 ( 0.21292 4.00000) 9.26415 3.56576 2.53617 -0.00007 2.65829 0.00006 ( 0.21269 4.00000) 9.26415 1.78288 7.57170 0.00001 2.68218 0.00003 ( 0.21299 4.00000) 10.80818 2.67433 10.08827 0.00008 2.67757 -0.00005 ( 0.21264 4.00000) 10.80818 2.67434 5.07336 -0.00005 2.67769 -0.00002 ( 0.21292 4.00000) 10.80818 6.24009 2.53617 0.00002 2.65829 -0.00001 ( 0.21269 4.00000) 10.80818 9.80585 7.57170 -0.00001 2.68215 -0.00001 ( 0.21299 4.00000) 9.26415 5.34865 10.08827 -0.00004 2.67763 -0.00002 ( 0.21264 4.00000) 9.26415 5.34866 5.07336 0.00004 2.67771 -0.00007 ( 0.21292 4.00000) 9.26415 8.91441 2.53617 -0.00003 2.65828 0.00002 ( 0.21269 4.00000) 9.26415 7.13153 7.57170 -0.00006 2.68221 0.00007 ( 0.21299 4.00000) 10.80818 8.02298 10.08827 -0.00007 2.67760 -0.00002 ( 0.21264 4.00000) 10.80818 8.02299 5.07336 0.00003 2.67770 -0.00001 ( 0.21292 4.00000) 1.54402 0.89144 4.44620 0.00005 -2.69427 -0.00009 ( -0.08942 4.00000) 1.54402 4.45721 9.46368 -0.00006 -2.69487 -0.00007 ( -0.09006 4.00000) 0.00000 0.00000 1.88856 0.00000 -2.63751 0.00000 ( -0.08861 4.00000) 0.00000 10.69730 6.95339 -0.00006 -2.66040 -0.00004 ( -0.09053 4.00000) 0.00000 3.56576 4.44620 0.00015 -2.69426 0.00001 ( -0.08942 4.00000) 0.00000 1.78289 9.46368 -0.00034 -2.69482 -0.00001 ( -0.09006 4.00000) 1.54402 2.67433 1.88856 -0.00015 -2.63744 -0.00008 ( -0.08861 4.00000) 1.54402 2.67433 6.95339 0.00001 -2.66053 -0.00001 ( -0.09053 4.00000) 1.54402 6.24010 4.44620 0.00003 -2.69421 -0.00005 ( -0.08942 4.00000) 1.54402 9.80586 9.46368 -0.00005 -2.69475 -0.00010 ( -0.09006 4.00000) 0.00000 5.34865 1.88856 0.00017 -2.63748 0.00001 ( -0.08861 4.00000) 0.00000 5.34865 6.95339 -0.00016 -2.66044 -0.00006 ( -0.09053 4.00000) 0.00000 8.91441 4.44620 0.00005 -2.69430 0.00003 ( -0.08942 4.00000) 0.00000 7.13154 9.46368 0.00003 -2.69491 0.00000 ( -0.09006 4.00000) 1.54402 8.02298 1.88856 -0.00015 -2.63744 -0.00005 ( -0.08861 4.00000) 1.54402 8.02298 6.95339 -0.00005 -2.66055 0.00008 ( -0.09053 4.00000) 4.63208 0.89144 4.44620 0.00013 -2.69439 0.00001 ( -0.08942 4.00000) 4.63208 4.45721 9.46368 -0.00007 -2.69489 0.00009 ( -0.09006 4.00000) 3.08805 0.00000 1.88856 0.00004 -2.63741 -0.00003 ( -0.08861 4.00000) 3.08805 10.69730 6.95339 0.00001 -2.66060 -0.00007 ( -0.09053 4.00000) 3.08805 3.56576 4.44620 0.00005 -2.69430 -0.00011 ( -0.08942 4.00000) 3.08805 1.78289 9.46368 -0.00009 -2.69482 -0.00012 ( -0.09006 4.00000) 4.63208 2.67433 1.88856 -0.00015 -2.63750 0.00007 ( -0.08861 4.00000) 4.63208 2.67433 6.95339 -0.00005 -2.66043 -0.00009 ( -0.09053 4.00000) 4.63208 6.24010 4.44620 0.00002 -2.69435 0.00004 ( -0.08942 4.00000) 4.63208 9.80586 9.46368 -0.00004 -2.69486 0.00001 ( -0.09006 4.00000) 3.08805 5.34865 1.88856 0.00018 -2.63749 -0.00018 ( -0.08861 4.00000) 3.08805 5.34865 6.95339 0.00002 -2.66054 -0.00000 ( -0.09053 4.00000) 3.08805 8.91441 4.44620 0.00006 -2.69424 -0.00000 ( -0.08942 4.00000) 3.08805 7.13154 9.46368 -0.00009 -2.69480 -0.00008 ( -0.09006 4.00000) 4.63208 8.02298 1.88856 -0.00012 -2.63746 0.00012 ( -0.08861 4.00000) 4.63208 8.02298 6.95339 -0.00000 -2.66050 -0.00010 ( -0.09053 4.00000) 7.72012 0.89144 4.44620 0.00005 -2.69428 -0.00013 ( -0.08942 4.00000) 7.72012 4.45721 9.46368 -0.00011 -2.69475 -0.00005 ( -0.09006 4.00000) 6.17610 0.00000 1.88856 0.00007 -2.63733 -0.00008 ( -0.08861 4.00000) 6.17610 10.69730 6.95339 0.00012 -2.66050 0.00012 ( -0.09053 4.00000) 6.17610 3.56576 4.44620 0.00001 -2.69426 0.00012 ( -0.08942 4.00000) 6.17610 1.78289 9.46368 0.00007 -2.69490 -0.00007 ( -0.09006 4.00000) 7.72012 2.67433 1.88856 0.00004 -2.63753 -0.00010 ( -0.08861 4.00000) 7.72012 2.67433 6.95339 -0.00009 -2.66042 -0.00015 ( -0.09053 4.00000) 7.72012 6.24010 4.44620 0.00005 -2.69428 -0.00007 ( -0.08942 4.00000) 7.72012 9.80586 9.46368 -0.00024 -2.69480 -0.00004 ( -0.09006 4.00000) 6.17610 5.34865 1.88856 -0.00006 -2.63748 -0.00001 ( -0.08861 4.00000) 6.17610 5.34865 6.95339 0.00005 -2.66052 0.00010 ( -0.09053 4.00000) 6.17610 8.91441 4.44620 0.00013 -2.69433 0.00008 ( -0.08942 4.00000) 6.17610 7.13154 9.46368 -0.00011 -2.69502 -0.00009 ( -0.09006 4.00000) 7.72012 8.02298 1.88856 -0.00002 -2.63749 -0.00009 ( -0.08861 4.00000) 7.72012 8.02298 6.95339 0.00000 -2.66044 -0.00005 ( -0.09053 4.00000) 10.80818 0.89144 4.44620 0.00006 -2.69434 0.00014 ( -0.08942 4.00000) 10.80818 4.45721 9.46368 0.00002 -2.69490 0.00001 ( -0.09006 4.00000) 9.26415 0.00000 1.88856 -0.00008 -2.63748 -0.00003 ( -0.08861 4.00000) 9.26415 10.69730 6.95339 -0.00011 -2.66056 -0.00012 ( -0.09053 4.00000) 9.26415 3.56576 4.44620 0.00001 -2.69430 -0.00012 ( -0.08942 4.00000) 9.26415 1.78289 9.46368 -0.00011 -2.69482 -0.00004 ( -0.09006 4.00000) 10.80818 2.67433 1.88856 0.00006 -2.63748 -0.00001 ( -0.08861 4.00000) 10.80818 2.67433 6.95339 0.00012 -2.66059 0.00011 ( -0.09053 4.00000) 10.80818 6.24010 4.44620 0.00008 -2.69436 0.00004 ( -0.08942 4.00000) 10.80818 9.80586 9.46368 -0.00008 -2.69494 0.00007 ( -0.09006 4.00000) 9.26415 5.34865 1.88856 -0.00013 -2.63751 0.00008 ( -0.08861 4.00000) 9.26415 5.34865 6.95339 -0.00006 -2.66052 0.00001 ( -0.09053 4.00000) 9.26415 8.91441 4.44620 0.00001 -2.69424 -0.00014 ( -0.08942 4.00000) 9.26415 7.13154 9.46368 0.00002 -2.69483 0.00007 ( -0.09006 4.00000) 10.80818 8.02298 1.88856 -0.00003 -2.63747 -0.00007 ( -0.08861 4.00000) 10.80818 8.02298 6.95339 0.00015 -2.66048 0.00009 ( -0.09053 4.00000) ----------------------------------------------------------------------------------------- total drift (improves with k-points): -0.00094 0.13930 -0.00179 -------------------------------------------------------------------------------------------------------- Linear response to external field, progress : Direction: 3 ----------------------------------------- Iteration 3( 1) --------------------------------------- POT+DIJ: cpu time 4.5793: real time 4.5854 HAMIL1: cpu time 12.7674: real time 12.7785 LRDIAG: cpu time 6.2212: real time 6.2311 LRDIIS: cpu time 31.8936: real time 31.9407 LRDIAG: cpu time 9.3849: real time 9.3883 -------------------------------------------- LOOP: cpu time 64.8470: real time 64.9246 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 = -23.42885378 --------------------------------------------------- free energy TOTEN = -23.42885378 eV energy without entropy = -23.42885378 ----------------------------------------- Iteration 3( 2) --------------------------------------- POT+DIJ: cpu time 4.7859: real time 4.7915 HAMIL1: cpu time 13.3707: real time 13.3844 LRDIAG: cpu time 5.8614: real time 5.8681 LRDIIS: cpu time 28.4499: real time 28.4962 LRDIAG: cpu time 8.6296: real time 8.6366 MIXING: cpu time 0.0620: real time 0.0621 -------------------------------------------- LOOP: cpu time 66.1821: real time 66.2658 Broyden mixing: rms(total) = 0.70113E+00 rms(broyden)= 0.70073E+00 rms(prec ) = 0.82328E+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 = -24.14719647 --------------------------------------------------- free energy TOTEN = -24.14719647 eV energy without entropy = -24.14719647 ----------------------------------------- Iteration 3( 3) --------------------------------------- POT+DIJ: cpu time 5.0099: real time 5.0179 HAMIL1: cpu time 12.8547: real time 12.8800 LRDIAG: cpu time 5.9220: real time 5.9271 LRDIIS: cpu time 28.7322: real time 28.7817 LRDIAG: cpu time 5.6458: real time 5.6490 MIXING: cpu time 0.0741: real time 0.0742 -------------------------------------------- LOOP: cpu time 63.2988: real time 63.3926 Broyden mixing: rms(total) = 0.41494E+00 rms(broyden)= 0.41492E+00 rms(prec ) = 0.48127E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3702 2.3702 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.43574283 -V(xc)+E(xc) XCENC = 0.25534102 PAW double counting = 1.95624258 -1.95386630 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -23.34446047 --------------------------------------------------- free energy TOTEN = -23.52248599 eV energy without entropy = -23.52248599 ----------------------------------------- Iteration 3( 4) --------------------------------------- POT+DIJ: cpu time 5.0433: real time 5.0508 HAMIL1: cpu time 13.0137: real time 13.0298 LRDIAG: cpu time 6.1250: real time 6.1302 LRDIIS: cpu time 29.3589: real time 29.4037 LRDIAG: cpu time 5.5972: real time 5.6007 MIXING: cpu time 0.0672: real time 0.0674 -------------------------------------------- LOOP: cpu time 64.2527: real time 64.3341 Broyden mixing: rms(total) = 0.63023E-01 rms(broyden)= 0.63019E-01 rms(prec ) = 0.71766E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1885 1.9774 2.3997 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.33512710 -V(xc)+E(xc) XCENC = 1.44054480 PAW double counting = 10.67684779 -10.66222467 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.56005157 --------------------------------------------------- free energy TOTEN = -23.44001074 eV energy without entropy = -23.44001074 ----------------------------------------- Iteration 3( 5) --------------------------------------- POT+DIJ: cpu time 4.9029: real time 4.9116 HAMIL1: cpu time 13.0142: real time 13.0284 LRDIAG: cpu time 6.1648: real time 6.1688 LRDIIS: cpu time 29.4941: real time 29.5467 LRDIAG: cpu time 5.6120: real time 5.6181 MIXING: cpu time 0.0767: real time 0.0769 -------------------------------------------- LOOP: cpu time 64.2753: real time 64.3662 Broyden mixing: rms(total) = 0.96482E-02 rms(broyden)= 0.96461E-02 rms(prec ) = 0.10717E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9973 1.4411 2.4384 2.1126 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41353391 -V(xc)+E(xc) XCENC = 1.56762745 PAW double counting = 10.77215763 -10.75539830 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.64401478 --------------------------------------------------- free energy TOTEN = -23.47316192 eV energy without entropy = -23.47316192 ----------------------------------------- Iteration 3( 6) --------------------------------------- POT+DIJ: cpu time 5.0087: real time 5.0147 HAMIL1: cpu time 12.9832: real time 13.0037 LRDIAG: cpu time 6.1291: real time 6.1359 LRDIIS: cpu time 30.2834: real time 30.3443 LRDIAG: cpu time 5.5848: real time 5.5950 MIXING: cpu time 0.0666: real time 0.0667 -------------------------------------------- LOOP: cpu time 64.9944: real time 65.1070 Broyden mixing: rms(total) = 0.37838E-02 rms(broyden)= 0.37830E-02 rms(prec ) = 0.41169E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8714 0.9826 2.4265 2.4265 1.6501 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42343738 -V(xc)+E(xc) XCENC = 1.58213639 PAW double counting = 10.56471280 -10.54795375 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65424664 --------------------------------------------------- free energy TOTEN = -23.47878857 eV energy without entropy = -23.47878857 ----------------------------------------- Iteration 3( 7) --------------------------------------- POT+DIJ: cpu time 4.5365: real time 4.5455 HAMIL1: cpu time 12.4500: real time 12.4781 LRDIAG: cpu time 6.1216: real time 6.1354 LRDIIS: cpu time 30.5006: real time 30.5802 LRDIAG: cpu time 5.2485: real time 5.2567 MIXING: cpu time 0.0978: real time 0.0980 -------------------------------------------- LOOP: cpu time 63.9658: real time 64.1126 Broyden mixing: rms(total) = 0.14504E-02 rms(broyden)= 0.14502E-02 rms(prec ) = 0.16566E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8889 2.7687 2.4201 1.9709 0.9734 1.3115 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42643730 -V(xc)+E(xc) XCENC = 1.58661968 PAW double counting = 10.45007415 -10.43336970 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65782775 --------------------------------------------------- free energy TOTEN = -23.48094091 eV energy without entropy = -23.48094091 ----------------------------------------- Iteration 3( 8) --------------------------------------- POT+DIJ: cpu time 4.7494: real time 4.7584 HAMIL1: cpu time 12.8779: real time 12.8993 LRDIAG: cpu time 5.6716: real time 5.6848 LRDIIS: cpu time 30.2648: real time 30.3029 LRDIAG: cpu time 5.4538: real time 5.4567 MIXING: cpu time 0.0652: real time 0.0654 -------------------------------------------- LOOP: cpu time 63.9219: real time 64.0100 Broyden mixing: rms(total) = 0.19354E-03 rms(broyden)= 0.19336E-03 rms(prec ) = 0.21999E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7802 2.8515 2.4507 1.9326 1.3707 1.0377 1.0377 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43096847 -V(xc)+E(xc) XCENC = 1.59021098 PAW double counting = 10.39550637 -10.37883329 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65809107 --------------------------------------------------- free energy TOTEN = -23.48217549 eV energy without entropy = -23.48217549 ----------------------------------------- Iteration 3( 9) --------------------------------------- POT+DIJ: cpu time 4.5355: real time 4.5406 HAMIL1: cpu time 12.5857: real time 12.6035 LRDIAG: cpu time 5.8586: real time 5.8700 LRDIIS: cpu time 31.0454: real time 31.1027 LRDIAG: cpu time 5.6006: real time 5.6066 MIXING: cpu time 0.0772: real time 0.0773 -------------------------------------------- LOOP: cpu time 64.7801: real time 64.8861 Broyden mixing: rms(total) = 0.97280E-04 rms(broyden)= 0.97260E-04 rms(prec ) = 0.10609E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8003 2.8484 2.3933 2.2068 1.8345 1.2692 1.1008 0.9487 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43072191 -V(xc)+E(xc) XCENC = 1.59023652 PAW double counting = 10.39140429 -10.37472992 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65844851 --------------------------------------------------- free energy TOTEN = -23.48225953 eV energy without entropy = -23.48225953 ----------------------------------------- Iteration 3( 10) --------------------------------------- POT+DIJ: cpu time 4.9322: real time 4.9428 HAMIL1: cpu time 12.9987: real time 13.0234 LRDIAG: cpu time 6.1611: real time 6.1733 LRDIIS: cpu time 33.1038: real time 33.1863 LRDIAG: cpu time 5.5984: real time 5.6033 MIXING: cpu time 0.0769: real time 0.0770 -------------------------------------------- LOOP: cpu time 67.9391: real time 68.0792 Broyden mixing: rms(total) = 0.28921E-04 rms(broyden)= 0.28914E-04 rms(prec ) = 0.33648E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7785 2.9071 2.4945 2.3500 1.9989 1.2532 1.2532 0.9854 0.9854 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43086234 -V(xc)+E(xc) XCENC = 1.59030478 PAW double counting = 10.39385768 -10.37717995 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65839354 --------------------------------------------------- free energy TOTEN = -23.48227337 eV energy without entropy = -23.48227337 ----------------------------------------- Iteration 3( 11) --------------------------------------- POT+DIJ: cpu time 4.9916: real time 4.9998 HAMIL1: cpu time 13.0467: real time 13.0617 LRDIAG: cpu time 6.1086: real time 6.1136 LRDIIS: cpu time 33.9828: real time 34.0592 LRDIAG: cpu time 5.7400: real time 5.7477 MIXING: cpu time 0.0846: real time 0.0848 -------------------------------------------- LOOP: cpu time 69.0191: real time 69.1397 Broyden mixing: rms(total) = 0.12154E-04 rms(broyden)= 0.12153E-04 rms(prec ) = 0.14317E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7405 2.8955 2.6370 2.4404 1.9413 1.5571 1.1600 1.1600 0.9364 0.9364 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43079469 -V(xc)+E(xc) XCENC = 1.59029156 PAW double counting = 10.39420024 -10.37752155 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65845639 --------------------------------------------------- free energy TOTEN = -23.48228083 eV energy without entropy = -23.48228083 ----------------------------------------- Iteration 3( 12) --------------------------------------- POT+DIJ: cpu time 4.9554: real time 4.9655 HAMIL1: cpu time 12.8936: real time 12.9166 LRDIAG: cpu time 6.0667: real time 6.0748 LRDIIS: cpu time 35.5672: real time 35.6602 LRDIAG: cpu time 5.7499: real time 5.7600 MIXING: cpu time 0.0796: real time 0.0798 -------------------------------------------- LOOP: cpu time 70.3838: real time 70.5389 Broyden mixing: rms(total) = 0.37461E-05 rms(broyden)= 0.37452E-05 rms(prec ) = 0.43151E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7444 2.9664 2.6692 2.4546 2.1571 1.8992 1.3119 1.0391 1.0391 0.9537 0.9537 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43081305 -V(xc)+E(xc) XCENC = 1.59029460 PAW double counting = 10.39450442 -10.37782576 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65844073 --------------------------------------------------- free energy TOTEN = -23.48228052 eV energy without entropy = -23.48228052 ----------------------------------------- Iteration 3( 13) --------------------------------------- POT+DIJ: cpu time 4.5200: real time 4.5308 HAMIL1: cpu time 13.0610: real time 13.0872 LRDIAG: cpu time 6.0626: real time 6.0718 LRDIIS: cpu time 36.7028: real time 36.7961 LRDIAG: cpu time 5.7069: real time 5.7165 MIXING: cpu time 0.0837: real time 0.0839 -------------------------------------------- LOOP: cpu time 71.0926: real time 71.2484 Broyden mixing: rms(total) = 0.17827E-05 rms(broyden)= 0.17823E-05 rms(prec ) = 0.21947E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6961 3.0031 2.7129 2.4216 2.1835 1.9204 1.3038 1.3038 1.0233 1.0233 0.9604 0.8015 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43081368 -V(xc)+E(xc) XCENC = 1.59029624 PAW double counting = 10.39463506 -10.37795639 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65844239 --------------------------------------------------- free energy TOTEN = -23.48228116 eV energy without entropy = -23.48228116 ----------------------------------------- Iteration 3( 14) --------------------------------------- POT+DIJ: cpu time 5.0599: real time 5.0734 HAMIL1: cpu time 13.0661: real time 13.0939 LRDIAG: cpu time 5.9780: real time 5.9878 LRDIIS: cpu time 37.7349: real time 37.8256 LRDIAG: cpu time 5.7398: real time 5.7481 MIXING: cpu time 0.0924: real time 0.0926 -------------------------------------------- LOOP: cpu time 72.7416: real time 72.8988 Broyden mixing: rms(total) = 0.62031E-06 rms(broyden)= 0.61974E-06 rms(prec ) = 0.73328E-06 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6601 3.0141 2.7362 2.4102 2.2295 1.9394 1.4953 1.2823 1.1207 1.1207 0.9573 0.8815 0.7339 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43081352 -V(xc)+E(xc) XCENC = 1.59029575 PAW double counting = 10.39462414 -10.37794552 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65844218 --------------------------------------------------- free energy TOTEN = -23.48228133 eV energy without entropy = -23.48228133 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 3 : -0.000 0.000 46.563 dielectric tensor component 3 : -0.000 0.000 7.307 -------------------------------------------------------------------------------------------------------- FORLOC: cpu time 0.0301: real time 0.0304 FORNL : cpu time 15.6411: real time 15.6438 STRESS: cpu time 25.2869: real time 25.3362 FORCOR: cpu time 0.0703: real time 0.0704 OFIELD: cpu time 0.0071: real time 0.0071 FORLOC: cpu time 0.0328: real time 0.0329 FORNL : cpu time 15.6260: real time 15.6316 STRESS: cpu time 25.3979: real time 25.4341 FORCOR: cpu time 0.0667: real time 0.0668 OFIELD: cpu time 0.0122: real time 0.0123 FORNLD: cpu time 897.0488: real time 898.7595 PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst) ----------------------------------------------------------------------------- 43.46084 0.00050 -0.00243 ( 1.94653 -0.00000 -0.00000) 0.00051 43.46099 -0.00055 ( -0.00000 1.94648 -0.00001) -0.00237 -0.00055-81.58096 ( -0.00000 -0.00001 -3.82912) PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2) ----------------------------------------------------------------------------- 0.52125 0.00001 -0.00003 0.00001 0.52125 -0.00001 -0.00003 -0.00001 -0.97845 POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic) ----------------------------------------------------------------------------------------- 1.54402 0.89144 2.53617 -0.00001 -0.00002 2.59436 ( 0.21269 4.00000) 1.54402 4.45720 7.57170 0.00001 -0.00001 2.66520 ( 0.21299 4.00000) 0.00000 0.00000 10.08827 0.00000 -0.00006 2.93297 ( 0.21264 4.00000) 0.00000 0.00001 5.07336 -0.00000 0.00005 2.88536 ( 0.21292 4.00000) 0.00000 3.56576 2.53617 -0.00001 0.00001 2.59440 ( 0.21269 4.00000) 0.00000 1.78288 7.57170 -0.00001 0.00002 2.66526 ( 0.21299 4.00000) 1.54402 2.67433 10.08827 -0.00001 0.00002 2.93297 ( 0.21264 4.00000) 1.54402 2.67434 5.07336 0.00006 -0.00002 2.88543 ( 0.21292 4.00000) 1.54402 6.24009 2.53617 0.00007 -0.00005 2.59438 ( 0.21269 4.00000) 1.54402 9.80585 7.57170 -0.00003 0.00001 2.66531 ( 0.21299 4.00000) 0.00000 5.34865 10.08827 0.00001 0.00000 2.93302 ( 0.21264 4.00000) 0.00000 5.34866 5.07336 0.00002 -0.00001 2.88540 ( 0.21292 4.00000) 0.00000 8.91441 2.53617 0.00010 -0.00006 2.59440 ( 0.21269 4.00000) 0.00000 7.13153 7.57170 0.00007 0.00003 2.66525 ( 0.21299 4.00000) 1.54402 8.02298 10.08827 -0.00008 -0.00007 2.93298 ( 0.21264 4.00000) 1.54402 8.02299 5.07336 0.00001 0.00001 2.88539 ( 0.21292 4.00000) 4.63208 0.89144 2.53617 0.00002 0.00004 2.59442 ( 0.21269 4.00000) 4.63208 4.45720 7.57170 -0.00002 -0.00003 2.66527 ( 0.21299 4.00000) 3.08805 0.00000 10.08827 -0.00000 -0.00001 2.93292 ( 0.21264 4.00000) 3.08805 0.00001 5.07336 0.00008 -0.00007 2.88539 ( 0.21292 4.00000) 3.08805 3.56576 2.53617 0.00006 -0.00001 2.59441 ( 0.21269 4.00000) 3.08805 1.78288 7.57170 0.00002 0.00000 2.66521 ( 0.21299 4.00000) 4.63208 2.67433 10.08827 0.00005 -0.00002 2.93299 ( 0.21264 4.00000) 4.63208 2.67434 5.07336 -0.00006 0.00007 2.88539 ( 0.21292 4.00000) 4.63208 6.24009 2.53617 -0.00001 -0.00000 2.59436 ( 0.21269 4.00000) 4.63208 9.80585 7.57170 0.00000 0.00006 2.66522 ( 0.21299 4.00000) 3.08805 5.34865 10.08827 -0.00000 -0.00003 2.93297 ( 0.21264 4.00000) 3.08805 5.34866 5.07336 0.00002 -0.00004 2.88531 ( 0.21292 4.00000) 3.08805 8.91441 2.53617 -0.00002 -0.00002 2.59438 ( 0.21269 4.00000) 3.08805 7.13153 7.57170 -0.00004 0.00000 2.66526 ( 0.21299 4.00000) 4.63208 8.02298 10.08827 0.00004 -0.00003 2.93298 ( 0.21264 4.00000) 4.63208 8.02299 5.07336 -0.00002 0.00003 2.88535 ( 0.21292 4.00000) 7.72012 0.89144 2.53617 -0.00001 0.00002 2.59433 ( 0.21269 4.00000) 7.72012 4.45720 7.57170 -0.00001 0.00001 2.66528 ( 0.21299 4.00000) 6.17610 0.00000 10.08827 -0.00005 0.00001 2.93302 ( 0.21264 4.00000) 6.17610 0.00001 5.07336 0.00001 0.00003 2.88541 ( 0.21292 4.00000) 6.17610 3.56576 2.53617 0.00004 0.00001 2.59440 ( 0.21269 4.00000) 6.17610 1.78288 7.57170 -0.00000 -0.00004 2.66533 ( 0.21299 4.00000) 7.72012 2.67433 10.08827 -0.00001 -0.00002 2.93297 ( 0.21264 4.00000) 7.72012 2.67434 5.07336 0.00002 -0.00003 2.88536 ( 0.21292 4.00000) 7.72012 6.24009 2.53617 0.00006 -0.00002 2.59433 ( 0.21269 4.00000) 7.72012 9.80585 7.57170 -0.00002 0.00003 2.66526 ( 0.21299 4.00000) 6.17610 5.34865 10.08827 0.00000 -0.00004 2.93294 ( 0.21264 4.00000) 6.17610 5.34866 5.07336 0.00009 -0.00002 2.88536 ( 0.21292 4.00000) 6.17610 8.91441 2.53617 0.00007 0.00000 2.59441 ( 0.21269 4.00000) 6.17610 7.13153 7.57170 0.00002 -0.00000 2.66525 ( 0.21299 4.00000) 7.72012 8.02298 10.08827 -0.00002 -0.00002 2.93296 ( 0.21264 4.00000) 7.72012 8.02299 5.07336 0.00000 0.00001 2.88532 ( 0.21292 4.00000) 10.80818 0.89144 2.53617 0.00007 0.00005 2.59441 ( 0.21269 4.00000) 10.80818 4.45720 7.57170 -0.00001 0.00002 2.66525 ( 0.21299 4.00000) 9.26415 0.00000 10.08827 0.00004 0.00001 2.93295 ( 0.21264 4.00000) 9.26415 0.00001 5.07336 -0.00001 -0.00005 2.88540 ( 0.21292 4.00000) 9.26415 3.56576 2.53617 0.00002 -0.00001 2.59434 ( 0.21269 4.00000) 9.26415 1.78288 7.57170 0.00002 -0.00001 2.66521 ( 0.21299 4.00000) 10.80818 2.67433 10.08827 0.00004 -0.00002 2.93302 ( 0.21264 4.00000) 10.80818 2.67434 5.07336 0.00005 0.00002 2.88536 ( 0.21292 4.00000) 10.80818 6.24009 2.53617 -0.00006 -0.00003 2.59440 ( 0.21269 4.00000) 10.80818 9.80585 7.57170 0.00004 0.00005 2.66525 ( 0.21299 4.00000) 9.26415 5.34865 10.08827 0.00000 -0.00002 2.93307 ( 0.21264 4.00000) 9.26415 5.34866 5.07336 -0.00003 0.00003 2.88538 ( 0.21292 4.00000) 9.26415 8.91441 2.53617 -0.00006 -0.00005 2.59443 ( 0.21269 4.00000) 9.26415 7.13153 7.57170 0.00000 0.00001 2.66532 ( 0.21299 4.00000) 10.80818 8.02298 10.08827 -0.00000 0.00006 2.93294 ( 0.21264 4.00000) 10.80818 8.02299 5.07336 0.00006 -0.00005 2.88532 ( 0.21292 4.00000) 1.54402 0.89144 4.44620 -0.00011 -0.00000 -2.71190 ( -0.08942 4.00000) 1.54402 4.45721 9.46368 0.00007 -0.00008 -2.75321 ( -0.09006 4.00000) 0.00000 0.00000 1.88856 0.00006 -0.00007 -2.76924 ( -0.08861 4.00000) 0.00000 10.69730 6.95339 -0.00003 -0.00003 -2.83694 ( -0.09053 4.00000) 0.00000 3.56576 4.44620 -0.00011 0.00002 -2.71183 ( -0.08942 4.00000) 0.00000 1.78289 9.46368 0.00001 0.00007 -2.75324 ( -0.09006 4.00000) 1.54402 2.67433 1.88856 0.00007 -0.00001 -2.76909 ( -0.08861 4.00000) 1.54402 2.67433 6.95339 0.00012 -0.00007 -2.83695 ( -0.09053 4.00000) 1.54402 6.24010 4.44620 0.00002 -0.00010 -2.71196 ( -0.08942 4.00000) 1.54402 9.80586 9.46368 -0.00001 0.00011 -2.75335 ( -0.09006 4.00000) 0.00000 5.34865 1.88856 0.00012 -0.00007 -2.76921 ( -0.08861 4.00000) 0.00000 5.34865 6.95339 0.00006 0.00006 -2.83700 ( -0.09053 4.00000) 0.00000 8.91441 4.44620 0.00006 -0.00011 -2.71197 ( -0.08942 4.00000) 0.00000 7.13154 9.46368 0.00023 0.00004 -2.75327 ( -0.09006 4.00000) 1.54402 8.02298 1.88856 0.00005 0.00007 -2.76920 ( -0.08861 4.00000) 1.54402 8.02298 6.95339 -0.00001 -0.00011 -2.83693 ( -0.09053 4.00000) 4.63208 0.89144 4.44620 0.00018 -0.00002 -2.71199 ( -0.08942 4.00000) 4.63208 4.45721 9.46368 -0.00001 -0.00001 -2.75339 ( -0.09006 4.00000) 3.08805 0.00000 1.88856 0.00004 -0.00003 -2.76914 ( -0.08861 4.00000) 3.08805 10.69730 6.95339 0.00019 -0.00001 -2.83707 ( -0.09053 4.00000) 3.08805 3.56576 4.44620 0.00007 -0.00011 -2.71188 ( -0.08942 4.00000) 3.08805 1.78289 9.46368 -0.00002 -0.00003 -2.75319 ( -0.09006 4.00000) 4.63208 2.67433 1.88856 0.00014 -0.00000 -2.76918 ( -0.08861 4.00000) 4.63208 2.67433 6.95339 -0.00006 0.00003 -2.83696 ( -0.09053 4.00000) 4.63208 6.24010 4.44620 0.00004 0.00011 -2.71204 ( -0.08942 4.00000) 4.63208 9.80586 9.46368 -0.00003 0.00001 -2.75328 ( -0.09006 4.00000) 3.08805 5.34865 1.88856 0.00001 0.00008 -2.76912 ( -0.08861 4.00000) 3.08805 5.34865 6.95339 0.00011 -0.00004 -2.83702 ( -0.09053 4.00000) 3.08805 8.91441 4.44620 0.00002 -0.00002 -2.71189 ( -0.08942 4.00000) 3.08805 7.13154 9.46368 -0.00006 -0.00003 -2.75331 ( -0.09006 4.00000) 4.63208 8.02298 1.88856 0.00010 -0.00011 -2.76931 ( -0.08861 4.00000) 4.63208 8.02298 6.95339 0.00001 -0.00004 -2.83709 ( -0.09053 4.00000) 7.72012 0.89144 4.44620 -0.00009 0.00001 -2.71191 ( -0.08942 4.00000) 7.72012 4.45721 9.46368 0.00005 -0.00000 -2.75322 ( -0.09006 4.00000) 6.17610 0.00000 1.88856 0.00004 -0.00003 -2.76924 ( -0.08861 4.00000) 6.17610 10.69730 6.95339 0.00004 -0.00003 -2.83697 ( -0.09053 4.00000) 6.17610 3.56576 4.44620 -0.00004 0.00006 -2.71189 ( -0.08942 4.00000) 6.17610 1.78289 9.46368 0.00002 -0.00004 -2.75326 ( -0.09006 4.00000) 7.72012 2.67433 1.88856 0.00007 0.00001 -2.76928 ( -0.08861 4.00000) 7.72012 2.67433 6.95339 0.00017 0.00001 -2.83694 ( -0.09053 4.00000) 7.72012 6.24010 4.44620 -0.00010 -0.00007 -2.71202 ( -0.08942 4.00000) 7.72012 9.80586 9.46368 -0.00002 0.00001 -2.75337 ( -0.09006 4.00000) 6.17610 5.34865 1.88856 0.00001 -0.00013 -2.76930 ( -0.08861 4.00000) 6.17610 5.34865 6.95339 0.00014 0.00003 -2.83694 ( -0.09053 4.00000) 6.17610 8.91441 4.44620 -0.00006 0.00002 -2.71194 ( -0.08942 4.00000) 6.17610 7.13154 9.46368 -0.00005 0.00012 -2.75319 ( -0.09006 4.00000) 7.72012 8.02298 1.88856 0.00012 0.00016 -2.76905 ( -0.08861 4.00000) 7.72012 8.02298 6.95339 0.00010 -0.00006 -2.83692 ( -0.09053 4.00000) 10.80818 0.89144 4.44620 0.00016 0.00001 -2.71198 ( -0.08942 4.00000) 10.80818 4.45721 9.46368 -0.00010 0.00004 -2.75326 ( -0.09006 4.00000) 9.26415 0.00000 1.88856 0.00005 -0.00003 -2.76914 ( -0.08861 4.00000) 9.26415 10.69730 6.95339 0.00012 0.00003 -2.83712 ( -0.09053 4.00000) 9.26415 3.56576 4.44620 0.00001 -0.00009 -2.71200 ( -0.08942 4.00000) 9.26415 1.78289 9.46368 -0.00003 -0.00004 -2.75324 ( -0.09006 4.00000) 10.80818 2.67433 1.88856 0.00007 0.00004 -2.76924 ( -0.08861 4.00000) 10.80818 2.67433 6.95339 0.00002 -0.00008 -2.83698 ( -0.09053 4.00000) 10.80818 6.24010 4.44620 0.00008 0.00008 -2.71193 ( -0.08942 4.00000) 10.80818 9.80586 9.46368 -0.00004 0.00004 -2.75324 ( -0.09006 4.00000) 9.26415 5.34865 1.88856 0.00008 0.00003 -2.76918 ( -0.08861 4.00000) 9.26415 5.34865 6.95339 -0.00002 0.00004 -2.83687 ( -0.09053 4.00000) 9.26415 8.91441 4.44620 0.00004 -0.00004 -2.71193 ( -0.08942 4.00000) 9.26415 7.13154 9.46368 -0.00007 0.00003 -2.75326 ( -0.09006 4.00000) 10.80818 8.02298 1.88856 0.00009 0.00001 -2.76932 ( -0.08861 4.00000) 10.80818 8.02298 6.95339 0.00010 -0.00018 -2.83696 ( -0.09053 4.00000) ----------------------------------------------------------------------------------------- total drift (improves with k-points): 0.00297 -0.00078 0.10569 -------------------------------------------------------------------------------------------------------- MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT) ------------------------------------------------------ 7.007683 0.000005 -0.000053 -0.000000 7.003913 0.000005 -0.000040 0.000028 7.307388 ------------------------------------------------------ -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT) ------------------------------------------------------ 7.007683 0.000005 -0.000053 -0.000000 7.003913 0.000005 -0.000040 0.000028 7.307388 ------------------------------------------------------ PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst) XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------- x -0.00139 0.00031 0.00028 -0.14061 -0.00049 48.57869 y -0.14047 0.14083 0.00047 -0.00036 48.57654 -0.00084 z 43.46084 43.46099 -81.58096 0.00051 -0.00055 -0.00243 PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2) XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------- x -0.00002 0.00000 0.00000 -0.00169 -0.00001 0.58263 y -0.00168 0.00169 0.00001 -0.00000 0.58261 -0.00001 z 0.52125 0.52125 -0.97845 0.00001 -0.00001 -0.00003 BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output) --------------------------------------------------------------------------------- ion 1 1 2.65730 -0.00005 0.00006 2 0.00001 2.65714 0.00004 3 -0.00003 -0.00002 2.59353 ion 2 1 2.68127 -0.00004 -0.00008 2 0.00004 2.68106 0.00001 3 -0.00001 -0.00001 2.66438 ion 3 1 2.67669 -0.00000 -0.00003 2 0.00000 2.67660 0.00007 3 -0.00002 -0.00005 2.93215 ion 4 1 2.67675 0.00004 0.00000 2 -0.00005 2.67668 0.00001 3 -0.00003 0.00006 2.88453 ion 5 1 2.65728 -0.00002 -0.00000 2 0.00000 2.65718 -0.00004 3 -0.00003 0.00001 2.59357 ion 6 1 2.68120 0.00000 -0.00007 2 -0.00004 2.68114 0.00003 3 -0.00004 0.00003 2.66444 ion 7 1 2.67672 -0.00003 -0.00000 2 0.00006 2.67649 -0.00004 3 -0.00003 0.00003 2.93214 ion 8 1 2.67681 -0.00003 -0.00002 2 -0.00001 2.67666 -0.00001 3 0.00004 -0.00001 2.88460 ion 9 1 2.65730 -0.00001 -0.00001 2 -0.00009 2.65723 0.00003 3 0.00005 -0.00005 2.59356 ion 10 1 2.68126 0.00001 0.00001 2 0.00004 2.68106 0.00005 3 -0.00006 0.00002 2.66448 ion 11 1 2.67670 0.00001 0.00002 2 0.00003 2.67656 0.00000 3 -0.00001 0.00001 2.93219 ion 12 1 2.67673 0.00005 0.00006 2 -0.00002 2.67665 -0.00003 3 -0.00001 -0.00000 2.88458 ion 13 1 2.65729 0.00004 -0.00004 2 0.00004 2.65725 -0.00011 3 0.00008 -0.00005 2.59357 ion 14 1 2.68119 -0.00005 -0.00007 2 -0.00004 2.68112 0.00000 3 0.00005 0.00004 2.66442 ion 15 1 2.67671 -0.00000 -0.00003 2 0.00003 2.67653 0.00002 3 -0.00010 -0.00007 2.93216 ion 16 1 2.67679 0.00003 -0.00007 2 0.00004 2.67667 -0.00003 3 -0.00001 0.00002 2.88457 ion 17 1 2.65730 -0.00002 0.00002 2 -0.00005 2.65724 0.00001 3 -0.00000 0.00004 2.59360 ion 18 1 2.68125 -0.00001 -0.00004 2 0.00000 2.68113 -0.00002 3 -0.00004 -0.00003 2.66445 ion 19 1 2.67675 0.00002 0.00001 2 -0.00001 2.67656 -0.00000 3 -0.00003 -0.00000 2.93209 ion 20 1 2.67677 -0.00004 -0.00003 2 0.00008 2.67662 0.00001 3 0.00006 -0.00006 2.88456 ion 21 1 2.65735 -0.00000 0.00001 2 0.00011 2.65720 -0.00003 3 0.00004 0.00000 2.59358 ion 22 1 2.68123 -0.00001 0.00003 2 -0.00005 2.68107 0.00008 3 -0.00001 0.00001 2.66439 ion 23 1 2.67669 0.00009 -0.00007 2 -0.00007 2.67651 0.00002 3 0.00003 -0.00001 2.93216 ion 24 1 2.67681 0.00001 -0.00001 2 0.00001 2.67660 -0.00003 3 -0.00008 0.00008 2.88456 ion 25 1 2.65729 0.00005 0.00002 2 0.00001 2.65724 -0.00001 3 -0.00003 0.00000 2.59353 ion 26 1 2.68122 0.00001 -0.00001 2 -0.00004 2.68109 0.00001 3 -0.00002 0.00007 2.66440 ion 27 1 2.67675 0.00005 -0.00001 2 0.00006 2.67657 0.00004 3 -0.00003 -0.00002 2.93215 ion 28 1 2.67684 -0.00003 -0.00003 2 0.00009 2.67664 -0.00005 3 -0.00001 -0.00004 2.88448 ion 29 1 2.65734 -0.00000 -0.00000 2 0.00003 2.65716 0.00001 3 -0.00004 -0.00002 2.59356 ion 30 1 2.68127 -0.00001 0.00003 2 -0.00002 2.68110 0.00010 3 -0.00006 0.00001 2.66443 ion 31 1 2.67666 0.00003 -0.00004 2 -0.00006 2.67655 -0.00001 3 0.00002 -0.00003 2.93216 ion 32 1 2.67676 -0.00002 0.00003 2 -0.00003 2.67663 0.00005 3 -0.00005 0.00003 2.88452 ion 33 1 2.65733 -0.00003 0.00001 2 -0.00001 2.65720 -0.00006 3 -0.00003 0.00003 2.59351 ion 34 1 2.68122 0.00003 -0.00004 2 -0.00000 2.68113 0.00001 3 -0.00003 0.00002 2.66445 ion 35 1 2.67670 -0.00007 -0.00004 2 0.00008 2.67644 -0.00003 3 -0.00008 0.00002 2.93219 ion 36 1 2.67674 0.00001 -0.00006 2 -0.00003 2.67668 -0.00004 3 -0.00001 0.00003 2.88458 ion 37 1 2.65726 0.00001 0.00004 2 -0.00001 2.65720 -0.00003 3 0.00002 0.00002 2.59357 ion 38 1 2.68122 0.00000 -0.00004 2 -0.00002 2.68104 0.00002 3 -0.00003 -0.00003 2.66451 ion 39 1 2.67671 -0.00001 0.00003 2 0.00003 2.67653 0.00004 3 -0.00003 -0.00001 2.93215 ion 40 1 2.67682 -0.00000 -0.00003 2 0.00001 2.67668 -0.00001 3 -0.00000 -0.00003 2.88453 ion 41 1 2.65731 -0.00001 -0.00002 2 0.00001 2.65715 -0.00002 3 0.00004 -0.00002 2.59351 ion 42 1 2.68125 -0.00004 0.00000 2 -0.00005 2.68106 0.00006 3 -0.00004 0.00004 2.66444 ion 43 1 2.67672 -0.00002 -0.00002 2 0.00002 2.67654 -0.00003 3 -0.00002 -0.00003 2.93212 ion 44 1 2.67675 -0.00002 -0.00002 2 -0.00002 2.67666 -0.00001 3 0.00006 -0.00002 2.88453 ion 45 1 2.65727 0.00000 -0.00002 2 -0.00001 2.65721 0.00007 3 0.00005 0.00001 2.59358 ion 46 1 2.68121 -0.00001 -0.00001 2 -0.00002 2.68108 0.00005 3 -0.00000 0.00000 2.66442 ion 47 1 2.67674 0.00000 -0.00001 2 0.00004 2.67660 0.00005 3 -0.00004 -0.00002 2.93213 ion 48 1 2.67677 0.00002 -0.00005 2 -0.00002 2.67668 0.00002 3 -0.00002 0.00002 2.88449 ion 49 1 2.65733 0.00003 0.00004 2 0.00015 2.65718 -0.00000 3 0.00005 0.00005 2.59358 ion 50 1 2.68122 -0.00000 -0.00003 2 0.00002 2.68113 0.00007 3 -0.00003 0.00002 2.66443 ion 51 1 2.67667 0.00006 -0.00004 2 -0.00001 2.67655 -0.00001 3 0.00002 0.00001 2.93212 ion 52 1 2.67680 -0.00003 -0.00003 2 0.00009 2.67663 -0.00003 3 -0.00004 -0.00004 2.88458 ion 53 1 2.65732 0.00002 0.00004 2 -0.00007 2.65720 0.00008 3 -0.00000 -0.00000 2.59352 ion 54 1 2.68125 -0.00003 -0.00001 2 0.00001 2.68110 0.00004 3 -0.00000 -0.00000 2.66438 ion 55 1 2.67670 0.00001 -0.00004 2 0.00008 2.67648 -0.00004 3 0.00002 -0.00001 2.93219 ion 56 1 2.67676 0.00001 0.00001 2 -0.00005 2.67660 -0.00001 3 0.00003 0.00002 2.88454 ion 57 1 2.65727 0.00004 0.00003 2 0.00003 2.65720 0.00000 3 -0.00008 -0.00003 2.59357 ion 58 1 2.68125 0.00002 0.00000 2 -0.00001 2.68106 0.00000 3 0.00001 0.00006 2.66442 ion 59 1 2.67667 0.00010 -0.00005 2 -0.00003 2.67654 -0.00000 3 -0.00002 -0.00001 2.93224 ion 60 1 2.67679 0.00001 -0.00007 2 0.00005 2.67662 -0.00005 3 -0.00006 0.00004 2.88456 ion 61 1 2.65723 0.00004 0.00004 2 -0.00002 2.65720 0.00003 3 -0.00008 -0.00004 2.59360 ion 62 1 2.68125 -0.00004 -0.00002 2 -0.00005 2.68112 0.00008 3 -0.00002 0.00002 2.66449 ion 63 1 2.67674 0.00003 -0.00001 2 -0.00006 2.67652 -0.00001 3 -0.00003 0.00007 2.93212 ion 64 1 2.67681 -0.00004 -0.00005 2 0.00003 2.67661 0.00000 3 0.00004 -0.00005 2.88450 ion 65 1 -2.69561 0.00014 -0.00003 2 0.00006 -2.69536 -0.00008 3 -0.00013 0.00000 -2.71272 ion 66 1 -2.69609 -0.00001 -0.00003 2 -0.00006 -2.69596 -0.00005 3 0.00005 -0.00007 -2.75403 ion 67 1 -2.63872 -0.00005 -0.00002 2 0.00001 -2.63860 0.00002 3 0.00004 -0.00006 -2.77007 ion 68 1 -2.66169 0.00006 0.00001 2 -0.00005 -2.66149 -0.00003 3 -0.00005 -0.00002 -2.83777 ion 69 1 -2.69557 -0.00002 0.00007 2 0.00016 -2.69535 0.00002 3 -0.00014 0.00002 -2.71266 ion 70 1 -2.69605 -0.00001 -0.00004 2 -0.00033 -2.69591 0.00000 3 -0.00001 0.00008 -2.75407 ion 71 1 -2.63881 0.00005 -0.00002 2 -0.00014 -2.63853 -0.00007 3 0.00004 -0.00000 -2.76991 ion 72 1 -2.66161 -0.00000 -0.00001 2 0.00001 -2.66162 0.00000 3 0.00010 -0.00006 -2.83777 ion 73 1 -2.69561 0.00018 0.00000 2 0.00004 -2.69530 -0.00003 3 -0.00001 -0.00010 -2.71278 ion 74 1 -2.69608 -0.00004 -0.00002 2 -0.00004 -2.69584 -0.00008 3 -0.00003 0.00012 -2.75417 ion 75 1 -2.63871 -0.00005 -0.00003 2 0.00018 -2.63857 0.00002 3 0.00009 -0.00006 -2.77004 ion 76 1 -2.66162 0.00006 -0.00004 2 -0.00015 -2.66152 -0.00005 3 0.00003 0.00006 -2.83782 ion 77 1 -2.69547 0.00004 0.00013 2 0.00006 -2.69538 0.00004 3 0.00003 -0.00011 -2.71279 ion 78 1 -2.69610 -0.00001 0.00011 2 0.00003 -2.69600 0.00002 3 0.00021 0.00005 -2.75410 ion 79 1 -2.63886 0.00004 -0.00005 2 -0.00014 -2.63853 -0.00004 3 0.00002 0.00008 -2.77002 ion 80 1 -2.66166 -0.00004 0.00009 2 -0.00005 -2.66164 0.00010 3 -0.00003 -0.00010 -2.83776 ion 81 1 -2.69543 0.00003 0.00000 2 0.00014 -2.69548 0.00002 3 0.00015 -0.00002 -2.71282 ion 82 1 -2.69605 -0.00020 0.00004 2 -0.00006 -2.69598 0.00011 3 -0.00003 -0.00001 -2.75422 ion 83 1 -2.63881 -0.00005 0.00008 2 0.00005 -2.63850 -0.00002 3 0.00002 -0.00003 -2.76996 ion 84 1 -2.66158 -0.00004 0.00001 2 0.00001 -2.66169 -0.00006 3 0.00017 -0.00000 -2.83789 ion 85 1 -2.69550 0.00013 -0.00003 2 0.00006 -2.69539 -0.00010 3 0.00005 -0.00011 -2.71270 ion 86 1 -2.69603 0.00000 0.00005 2 -0.00008 -2.69591 -0.00011 3 -0.00004 -0.00003 -2.75402 ion 87 1 -2.63873 -0.00005 0.00006 2 -0.00015 -2.63859 0.00008 3 0.00012 0.00000 -2.77000 ion 88 1 -2.66162 0.00002 0.00008 2 -0.00005 -2.66152 -0.00008 3 -0.00008 0.00004 -2.83779 ion 89 1 -2.69556 0.00001 0.00000 2 0.00003 -2.69544 0.00005 3 0.00001 0.00012 -2.71286 ion 90 1 -2.69609 -0.00011 0.00012 2 -0.00003 -2.69595 0.00002 3 -0.00005 0.00002 -2.75410 ion 91 1 -2.63876 -0.00010 0.00011 2 0.00019 -2.63858 -0.00017 3 -0.00002 0.00009 -2.76995 ion 92 1 -2.66163 -0.00008 -0.00005 2 0.00003 -2.66163 0.00001 3 0.00008 -0.00004 -2.83785 ion 93 1 -2.69556 0.00013 -0.00005 2 0.00007 -2.69533 0.00001 3 -0.00000 -0.00001 -2.71272 ion 94 1 -2.69602 -0.00013 0.00001 2 -0.00008 -2.69589 -0.00006 3 -0.00008 -0.00002 -2.75413 ion 95 1 -2.63884 -0.00004 0.00010 2 -0.00011 -2.63855 0.00013 3 0.00008 -0.00010 -2.77014 ion 96 1 -2.66159 -0.00003 0.00002 2 0.00000 -2.66159 -0.00009 3 -0.00002 -0.00003 -2.83791 ion 97 1 -2.69559 0.00009 -0.00003 2 0.00006 -2.69537 -0.00012 3 -0.00011 0.00001 -2.71273 ion 98 1 -2.69616 0.00006 -0.00008 2 -0.00010 -2.69584 -0.00004 3 0.00003 0.00000 -2.75405 ion 99 1 -2.63882 -0.00008 -0.00002 2 0.00008 -2.63841 -0.00006 3 0.00002 -0.00002 -2.77006 ion 100 1 -2.66169 -0.00001 0.00005 2 0.00013 -2.66159 0.00014 3 0.00002 -0.00002 -2.83780 ion 101 1 -2.69554 0.00010 0.00020 2 0.00001 -2.69534 0.00013 3 -0.00006 0.00006 -2.71272 ion 102 1 -2.69612 -0.00004 0.00002 2 0.00007 -2.69599 -0.00006 3 -0.00000 -0.00004 -2.75408 ion 103 1 -2.63879 -0.00001 -0.00002 2 0.00005 -2.63861 -0.00008 3 0.00004 0.00002 -2.77010 ion 104 1 -2.66163 0.00001 -0.00009 2 -0.00009 -2.66151 -0.00013 3 0.00015 0.00002 -2.83777 ion 105 1 -2.69555 0.00019 -0.00004 2 0.00006 -2.69536 -0.00005 3 -0.00012 -0.00006 -2.71285 ion 106 1 -2.69608 0.00004 0.00000 2 -0.00024 -2.69589 -0.00003 3 -0.00005 0.00002 -2.75420 ion 107 1 -2.63881 0.00000 -0.00008 2 -0.00006 -2.63857 0.00001 3 -0.00001 -0.00012 -2.77013 ion 108 1 -2.66160 -0.00005 0.00012 2 0.00005 -2.66161 0.00012 3 0.00011 0.00004 -2.83776 ion 109 1 -2.69552 0.00011 0.00008 2 0.00014 -2.69542 0.00009 3 -0.00008 0.00003 -2.71277 ion 110 1 -2.69603 -0.00004 0.00003 2 -0.00010 -2.69611 -0.00007 3 -0.00007 0.00013 -2.75402 ion 111 1 -2.63876 -0.00006 -0.00008 2 -0.00001 -2.63858 -0.00008 3 0.00009 0.00017 -2.76987 ion 112 1 -2.66159 -0.00003 -0.00003 2 0.00001 -2.66153 -0.00004 3 0.00008 -0.00006 -2.83774 ion 113 1 -2.69555 0.00005 -0.00001 2 0.00007 -2.69543 0.00015 3 0.00013 0.00002 -2.71280 ion 114 1 -2.69608 -0.00018 -0.00003 2 0.00003 -2.69599 0.00002 3 -0.00012 0.00005 -2.75409 ion 115 1 -2.63883 -0.00003 0.00007 2 -0.00007 -2.63857 -0.00002 3 0.00002 -0.00003 -2.76997 ion 116 1 -2.66162 0.00003 -0.00007 2 -0.00010 -2.66164 -0.00011 3 0.00010 0.00003 -2.83795 ion 117 1 -2.69557 0.00020 -0.00002 2 0.00002 -2.69538 -0.00010 3 -0.00001 -0.00009 -2.71283 ion 118 1 -2.69606 -0.00013 0.00006 2 -0.00010 -2.69590 -0.00002 3 -0.00005 -0.00003 -2.75406 ion 119 1 -2.63878 0.00006 0.00010 2 0.00006 -2.63857 0.00000 3 0.00004 0.00005 -2.77006 ion 120 1 -2.66164 -0.00017 0.00003 2 0.00012 -2.66168 0.00013 3 -0.00000 -0.00007 -2.83780 ion 121 1 -2.69556 0.00008 -0.00002 2 0.00009 -2.69545 0.00006 3 0.00006 0.00009 -2.71275 ion 122 1 -2.69605 -0.00011 0.00001 2 -0.00008 -2.69602 0.00009 3 -0.00006 0.00004 -2.75406 ion 123 1 -2.63884 0.00007 0.00007 2 -0.00012 -2.63859 0.00009 3 0.00006 0.00003 -2.77000 ion 124 1 -2.66156 -0.00001 -0.00005 2 -0.00005 -2.66161 0.00002 3 -0.00004 0.00004 -2.83770 ion 125 1 -2.69557 0.00010 -0.00010 2 0.00002 -2.69533 -0.00012 3 0.00002 -0.00004 -2.71276 ion 126 1 -2.69604 -0.00012 -0.00001 2 0.00003 -2.69592 0.00008 3 -0.00010 0.00004 -2.75408 ion 127 1 -2.63869 -0.00003 -0.00003 2 -0.00002 -2.63856 -0.00005 3 0.00007 0.00002 -2.77015 ion 128 1 -2.66154 -0.00009 0.00010 2 0.00016 -2.66157 0.00011 3 0.00007 -0.00018 -2.83778 -------------------------------------------------------------------------------------------------------- LOOP+: cpu time 14737.5964: real time 14758.9706 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): 14786.241 User time (sec): 14589.267 System time (sec): 196.974 Elapsed time (sec): 14809.371 Maximum memory used (kb): 11821168. Average memory used (kb): N/A Minor page faults: 24723828 Major page faults: 0 Voluntary context switches: 280984