vasp.6.4.2 20Jul23 (build Jun 11 2024 05:00:41) complex executed on LinuxNV date 2024.11.23 10:29:22 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 0.248- 71 1.89 67 1.89 83 1.89 65 1.92 7 3.06 3 3.06 19 3.06 13 3.09 29 3.09 21 3.09 5 3.09 17 3.09 49 3.09 8 3.13 20 3.13 4 3.13 2 0.125 0.417 0.748- 72 1.89 76 1.89 92 1.89 66 1.92 8 3.06 12 3.06 28 3.06 14 3.09 22 3.09 6 3.09 30 3.09 18 3.09 50 3.09 7 3.13 27 3.13 11 3.13 3 0.000 0.000 0.002- 67 1.87 74 1.90 122 1.90 70 1.90 13 3.06 1 3.06 49 3.06 15 3.09 7 3.09 55 3.09 63 3.09 19 3.09 51 3.09 6 3.13 58 3.13 10 3.13 4 0.000 0.000 0.502- 68 1.87 65 1.90 113 1.90 77 1.90 6 3.06 10 3.06 58 3.06 56 3.09 8 3.09 16 3.09 64 3.09 52 3.09 20 3.09 13 3.13 1 3.13 49 3.13 5 0.000 0.333 0.248- 75 1.89 71 1.89 119 1.89 69 1.92 11 3.06 7 3.06 55 3.06 9 3.09 57 3.09 1 3.09 49 3.09 21 3.09 53 3.09 12 3.13 56 3.13 8 3.13 6 0.000 0.167 0.748- 68 1.89 72 1.89 120 1.89 70 1.92 4 3.06 8 3.06 56 3.06 10 3.09 50 3.09 2 3.09 58 3.09 22 3.09 54 3.09 3 3.13 7 3.13 55 3.13 7 0.125 0.250 0.002- 71 1.87 70 1.90 86 1.90 66 1.90 1 3.06 5 3.06 21 3.06 11 3.09 19 3.09 3 3.09 27 3.09 23 3.09 55 3.09 2 3.13 22 3.13 6 3.13 8 0.125 0.250 0.502- 72 1.87 65 1.90 69 1.90 85 1.90 2 3.06 6 3.06 22 3.06 20 3.09 4 3.09 12 3.09 28 3.09 24 3.09 56 3.09 1 3.13 5 3.13 21 3.13 9 0.125 0.583 0.248- 79 1.89 75 1.89 91 1.89 73 1.92 15 3.06 11 3.06 27 3.06 5 3.09 21 3.09 13 3.09 29 3.09 25 3.09 57 3.09 16 3.13 12 3.13 28 3.13 10 0.125 0.917 0.748- 80 1.89 68 1.89 84 1.89 74 1.92 16 3.06 4 3.06 20 3.06 6 3.09 14 3.09 22 3.09 30 3.09 26 3.09 58 3.09 15 3.13 19 3.13 3 3.13 11 0.000 0.500 0.002- 75 1.87 66 1.90 114 1.90 78 1.90 5 3.06 9 3.06 57 3.06 15 3.09 55 3.09 7 3.09 63 3.09 59 3.09 27 3.09 14 3.13 2 3.13 50 3.13 12 0.000 0.500 0.502- 76 1.87 73 1.90 121 1.90 69 1.90 14 3.06 2 3.06 50 3.06 16 3.09 8 3.09 56 3.09 64 3.09 60 3.09 28 3.09 5 3.13 9 3.13 57 3.13 13 0.000 0.833 0.248- 67 1.89 79 1.89 127 1.89 77 1.92 3 3.06 15 3.06 63 3.06 49 3.09 1 3.09 57 3.09 9 3.09 61 3.09 29 3.09 4 3.13 16 3.13 64 3.13 14 0.000 0.667 0.748- 76 1.89 80 1.89 128 1.89 78 1.92 12 3.06 16 3.06 64 3.06 10 3.09 50 3.09 58 3.09 2 3.09 62 3.09 30 3.09 11 3.13 63 3.13 15 3.13 15 0.125 0.750 0.002- 79 1.87 78 1.90 94 1.90 74 1.90 9 3.06 13 3.06 29 3.06 3 3.09 19 3.09 27 3.09 11 3.09 31 3.09 63 3.09 10 3.13 14 3.13 30 3.13 16 0.125 0.750 0.502- 80 1.87 77 1.90 93 1.90 73 1.90 10 3.06 14 3.06 30 3.06 28 3.09 12 3.09 4 3.09 20 3.09 32 3.09 64 3.09 9 3.13 29 3.13 13 3.13 17 0.375 0.083 0.248- 87 1.89 83 1.89 99 1.89 81 1.92 23 3.06 19 3.06 35 3.06 29 3.09 45 3.09 37 3.09 21 3.09 33 3.09 1 3.09 24 3.13 20 3.13 36 3.13 18 0.375 0.417 0.748- 88 1.89 92 1.89 108 1.89 82 1.92 24 3.06 28 3.06 44 3.06 30 3.09 38 3.09 22 3.09 46 3.09 34 3.09 2 3.09 23 3.13 27 3.13 43 3.13 19 0.250 0.000 0.002- 83 1.87 74 1.90 90 1.90 86 1.90 29 3.06 17 3.06 1 3.06 7 3.09 23 3.09 15 3.09 31 3.09 3 3.09 35 3.09 22 3.13 26 3.13 10 3.13 20 0.250 0.000 0.502- 84 1.87 81 1.90 65 1.90 93 1.90 22 3.06 10 3.06 26 3.06 24 3.09 8 3.09 16 3.09 32 3.09 4 3.09 36 3.09 29 3.13 1 3.13 17 3.13 21 0.250 0.333 0.248- 91 1.89 87 1.89 71 1.89 85 1.92 27 3.06 23 3.06 7 3.06 25 3.09 9 3.09 17 3.09 1 3.09 5 3.09 37 3.09 28 3.13 8 3.13 24 3.13 22 0.250 0.167 0.748- 84 1.89 72 1.89 88 1.89 86 1.92 20 3.06 8 3.06 24 3.06 18 3.09 2 3.09 10 3.09 26 3.09 6 3.09 38 3.09 19 3.13 23 3.13 7 3.13 23 0.375 0.250 0.002- 87 1.87 86 1.90 102 1.90 82 1.90 17 3.06 21 3.06 37 3.06 27 3.09 35 3.09 19 3.09 43 3.09 39 3.09 7 3.09 18 3.13 22 3.13 38 3.13 24 0.375 0.250 0.502- 88 1.87 81 1.90 85 1.90 101 1.90 18 3.06 22 3.06 38 3.06 36 3.09 20 3.09 28 3.09 44 3.09 40 3.09 8 3.09 17 3.13 37 3.13 21 3.13 25 0.375 0.583 0.248- 95 1.89 91 1.89 107 1.89 89 1.92 31 3.06 27 3.06 43 3.06 21 3.09 37 3.09 29 3.09 45 3.09 9 3.09 41 3.09 32 3.13 44 3.13 28 3.13 26 0.375 0.917 0.748- 96 1.89 84 1.89 100 1.89 90 1.92 32 3.06 20 3.06 36 3.06 22 3.09 30 3.09 38 3.09 46 3.09 42 3.09 10 3.09 31 3.13 19 3.13 35 3.13 27 0.250 0.500 0.002- 91 1.87 82 1.90 66 1.90 94 1.90 21 3.06 9 3.06 25 3.06 7 3.09 23 3.09 15 3.09 31 3.09 11 3.09 43 3.09 30 3.13 2 3.13 18 3.13 28 0.250 0.500 0.502- 92 1.87 89 1.90 73 1.90 85 1.90 30 3.06 18 3.06 2 3.06 8 3.09 24 3.09 16 3.09 32 3.09 12 3.09 44 3.09 21 3.13 25 3.13 9 3.13 29 0.250 0.833 0.248- 83 1.89 79 1.89 95 1.89 93 1.92 19 3.06 15 3.06 31 3.06 1 3.09 17 3.09 25 3.09 9 3.09 13 3.09 45 3.09 20 3.13 32 3.13 16 3.13 30 0.250 0.667 0.748- 92 1.89 80 1.89 96 1.89 94 1.92 28 3.06 16 3.06 32 3.06 18 3.09 26 3.09 10 3.09 2 3.09 14 3.09 46 3.09 27 3.13 15 3.13 31 3.13 31 0.375 0.750 0.002- 95 1.87 94 1.90 110 1.90 90 1.90 25 3.06 29 3.06 45 3.06 19 3.09 35 3.09 43 3.09 27 3.09 15 3.09 47 3.09 26 3.13 46 3.13 30 3.13 32 0.375 0.750 0.502- 96 1.87 93 1.90 109 1.90 89 1.90 26 3.06 30 3.06 46 3.06 44 3.09 28 3.09 20 3.09 36 3.09 16 3.09 48 3.09 25 3.13 29 3.13 45 3.13 33 0.625 0.083 0.248- 103 1.89 99 1.89 115 1.89 97 1.92 39 3.06 35 3.06 51 3.06 45 3.09 61 3.09 53 3.09 37 3.09 49 3.09 17 3.09 40 3.13 36 3.13 52 3.13 34 0.625 0.417 0.748- 104 1.89 108 1.89 124 1.89 98 1.92 40 3.06 44 3.06 60 3.06 46 3.09 54 3.09 38 3.09 62 3.09 50 3.09 18 3.09 39 3.13 43 3.13 59 3.13 35 0.500 0.000 0.002- 99 1.87 90 1.90 106 1.90 102 1.90 45 3.06 33 3.06 17 3.06 23 3.09 39 3.09 31 3.09 47 3.09 19 3.09 51 3.09 38 3.13 42 3.13 26 3.13 36 0.500 0.000 0.502- 100 1.87 97 1.90 81 1.90 109 1.90 38 3.06 26 3.06 42 3.06 40 3.09 24 3.09 32 3.09 48 3.09 20 3.09 52 3.09 45 3.13 17 3.13 33 3.13 37 0.500 0.333 0.248- 107 1.89 103 1.89 87 1.89 101 1.92 43 3.06 39 3.06 23 3.06 41 3.09 25 3.09 33 3.09 17 3.09 21 3.09 53 3.09 44 3.13 24 3.13 40 3.13 38 0.500 0.167 0.748- 100 1.89 88 1.89 104 1.89 102 1.92 36 3.06 24 3.06 40 3.06 34 3.09 18 3.09 26 3.09 42 3.09 22 3.09 54 3.09 35 3.13 39 3.13 23 3.13 39 0.625 0.250 0.002- 103 1.87 102 1.90 118 1.90 98 1.90 33 3.06 37 3.06 53 3.06 43 3.09 51 3.09 35 3.09 59 3.09 55 3.09 23 3.09 34 3.13 38 3.13 54 3.13 40 0.625 0.250 0.502- 104 1.87 97 1.90 101 1.90 117 1.90 34 3.06 38 3.06 54 3.06 52 3.09 36 3.09 44 3.09 60 3.09 56 3.09 24 3.09 33 3.13 53 3.13 37 3.13 41 0.625 0.583 0.248- 111 1.89 107 1.89 123 1.89 105 1.92 47 3.06 43 3.06 59 3.06 37 3.09 53 3.09 45 3.09 61 3.09 25 3.09 57 3.09 48 3.13 60 3.13 44 3.13 42 0.625 0.917 0.748- 112 1.89 100 1.89 116 1.89 106 1.92 48 3.06 36 3.06 52 3.06 38 3.09 46 3.09 54 3.09 62 3.09 58 3.09 26 3.09 47 3.13 35 3.13 51 3.13 43 0.500 0.500 0.002- 107 1.87 98 1.90 82 1.90 110 1.90 37 3.06 25 3.06 41 3.06 23 3.09 39 3.09 31 3.09 47 3.09 27 3.09 59 3.09 46 3.13 18 3.13 34 3.13 44 0.500 0.500 0.502- 108 1.87 105 1.90 89 1.90 101 1.90 46 3.06 34 3.06 18 3.06 24 3.09 40 3.09 32 3.09 48 3.09 28 3.09 60 3.09 37 3.13 41 3.13 25 3.13 45 0.500 0.833 0.248- 99 1.89 95 1.89 111 1.89 109 1.92 35 3.06 31 3.06 47 3.06 17 3.09 33 3.09 41 3.09 25 3.09 29 3.09 61 3.09 36 3.13 48 3.13 32 3.13 46 0.500 0.667 0.748- 108 1.89 96 1.89 112 1.89 110 1.92 44 3.06 32 3.06 48 3.06 34 3.09 42 3.09 26 3.09 18 3.09 30 3.09 62 3.09 43 3.13 31 3.13 47 3.13 47 0.625 0.750 0.002- 111 1.87 110 1.90 126 1.90 106 1.90 41 3.06 45 3.06 61 3.06 35 3.09 51 3.09 59 3.09 43 3.09 31 3.09 63 3.09 42 3.13 62 3.13 46 3.13 48 0.625 0.750 0.502- 112 1.87 109 1.90 125 1.90 105 1.90 42 3.06 46 3.06 62 3.06 60 3.09 44 3.09 36 3.09 52 3.09 32 3.09 64 3.09 41 3.13 45 3.13 61 3.13 49 0.875 0.083 0.248- 119 1.89 115 1.89 67 1.89 113 1.92 55 3.06 51 3.06 3 3.06 13 3.09 61 3.09 5 3.09 53 3.09 1 3.09 33 3.09 56 3.13 4 3.13 52 3.13 50 0.875 0.417 0.748- 120 1.89 76 1.89 124 1.89 114 1.92 56 3.06 12 3.06 60 3.06 54 3.09 6 3.09 14 3.09 62 3.09 2 3.09 34 3.09 55 3.13 11 3.13 59 3.13 51 0.750 0.000 0.002- 115 1.87 106 1.90 122 1.90 118 1.90 61 3.06 49 3.06 33 3.06 39 3.09 55 3.09 47 3.09 63 3.09 3 3.09 35 3.09 54 3.13 42 3.13 58 3.13 52 0.750 0.000 0.502- 116 1.87 113 1.90 97 1.90 125 1.90 54 3.06 42 3.06 58 3.06 56 3.09 40 3.09 48 3.09 64 3.09 36 3.09 4 3.09 61 3.13 49 3.13 33 3.13 53 0.750 0.333 0.248- 123 1.89 119 1.89 103 1.89 117 1.92 59 3.06 55 3.06 39 3.06 57 3.09 41 3.09 49 3.09 33 3.09 5 3.09 37 3.09 60 3.13 56 3.13 40 3.13 54 0.750 0.167 0.748- 116 1.89 104 1.89 120 1.89 118 1.92 52 3.06 40 3.06 56 3.06 50 3.09 34 3.09 42 3.09 58 3.09 6 3.09 38 3.09 51 3.13 39 3.13 55 3.13 55 0.875 0.250 0.002- 119 1.87 118 1.90 70 1.90 114 1.90 49 3.06 5 3.06 53 3.06 3 3.09 51 3.09 11 3.09 59 3.09 7 3.09 39 3.09 50 3.13 54 3.13 6 3.13 56 0.875 0.250 0.502- 120 1.87 113 1.90 117 1.90 69 1.90 50 3.06 6 3.06 54 3.06 52 3.09 4 3.09 12 3.09 60 3.09 8 3.09 40 3.09 49 3.13 5 3.13 53 3.13 57 0.875 0.583 0.248- 127 1.89 123 1.89 75 1.89 121 1.92 63 3.06 59 3.06 11 3.06 53 3.09 5 3.09 61 3.09 13 3.09 9 3.09 41 3.09 64 3.13 60 3.13 12 3.13 58 0.875 0.917 0.748- 128 1.89 116 1.89 68 1.89 122 1.92 64 3.06 52 3.06 4 3.06 6 3.09 54 3.09 62 3.09 14 3.09 10 3.09 42 3.09 63 3.13 51 3.13 3 3.13 59 0.750 0.500 0.002- 123 1.87 114 1.90 98 1.90 126 1.90 53 3.06 41 3.06 57 3.06 39 3.09 55 3.09 47 3.09 63 3.09 43 3.09 11 3.09 62 3.13 50 3.13 34 3.13 60 0.750 0.500 0.502- 124 1.87 121 1.90 105 1.90 117 1.90 62 3.06 50 3.06 34 3.06 40 3.09 56 3.09 48 3.09 64 3.09 44 3.09 12 3.09 53 3.13 41 3.13 57 3.13 61 0.750 0.833 0.248- 115 1.89 111 1.89 127 1.89 125 1.92 51 3.06 47 3.06 63 3.06 33 3.09 49 3.09 57 3.09 41 3.09 45 3.09 13 3.09 52 3.13 48 3.13 64 3.13 62 0.750 0.667 0.748- 124 1.89 112 1.89 128 1.89 126 1.92 60 3.06 48 3.06 64 3.06 50 3.09 58 3.09 42 3.09 34 3.09 46 3.09 14 3.09 59 3.13 63 3.13 47 3.13 63 0.875 0.750 0.002- 127 1.87 126 1.90 78 1.90 122 1.90 57 3.06 13 3.06 61 3.06 51 3.09 11 3.09 59 3.09 3 3.09 15 3.09 47 3.09 58 3.13 14 3.13 62 3.13 64 0.875 0.750 0.502- 128 1.87 125 1.90 77 1.90 121 1.90 58 3.06 14 3.06 62 3.06 60 3.09 12 3.09 52 3.09 4 3.09 16 3.09 48 3.09 57 3.13 61 3.13 13 3.13 65 0.125 0.083 0.438- 8 1.90 4 1.90 20 1.90 1 1.92 66 0.125 0.417 0.938- 11 1.90 27 1.90 7 1.90 2 1.92 67 0.000 0.000 0.187- 3 1.87 13 1.89 1 1.89 49 1.89 68 0.000 0.000 0.687- 4 1.87 6 1.89 10 1.89 58 1.89 69 0.000 0.333 0.438- 8 1.90 56 1.90 12 1.90 5 1.92 70 0.000 0.167 0.938- 7 1.90 55 1.90 3 1.90 6 1.92 71 0.125 0.250 0.187- 7 1.87 1 1.89 5 1.89 21 1.89 72 0.125 0.250 0.687- 8 1.87 2 1.89 6 1.89 22 1.89 73 0.125 0.583 0.438- 12 1.90 28 1.90 16 1.90 9 1.92 74 0.125 0.917 0.938- 3 1.90 19 1.90 15 1.90 10 1.92 75 0.000 0.500 0.187- 11 1.87 5 1.89 9 1.89 57 1.89 76 0.000 0.500 0.687- 12 1.87 14 1.89 2 1.89 50 1.89 77 0.000 0.833 0.438- 16 1.90 64 1.90 4 1.90 13 1.92 78 0.000 0.667 0.938- 15 1.90 63 1.90 11 1.90 14 1.92 79 0.125 0.750 0.187- 15 1.87 9 1.89 13 1.89 29 1.89 80 0.125 0.750 0.687- 16 1.87 10 1.89 14 1.89 30 1.89 81 0.375 0.083 0.438- 24 1.90 20 1.90 36 1.90 17 1.92 82 0.375 0.417 0.938- 27 1.90 43 1.90 23 1.90 18 1.92 83 0.250 0.000 0.187- 19 1.87 29 1.89 1 1.89 17 1.89 84 0.250 0.000 0.687- 20 1.87 22 1.89 10 1.89 26 1.89 85 0.250 0.333 0.438- 8 1.90 24 1.90 28 1.90 21 1.92 86 0.250 0.167 0.938- 7 1.90 23 1.90 19 1.90 22 1.92 87 0.375 0.250 0.187- 23 1.87 17 1.89 21 1.89 37 1.89 88 0.375 0.250 0.687- 24 1.87 18 1.89 22 1.89 38 1.89 89 0.375 0.583 0.438- 28 1.90 44 1.90 32 1.90 25 1.92 90 0.375 0.917 0.938- 19 1.90 35 1.90 31 1.90 26 1.92 91 0.250 0.500 0.187- 27 1.87 21 1.89 25 1.89 9 1.89 92 0.250 0.500 0.687- 28 1.87 30 1.89 2 1.89 18 1.89 93 0.250 0.833 0.438- 16 1.90 32 1.90 20 1.90 29 1.92 94 0.250 0.667 0.938- 15 1.90 31 1.90 27 1.90 30 1.92 95 0.375 0.750 0.187- 31 1.87 25 1.89 29 1.89 45 1.89 96 0.375 0.750 0.687- 32 1.87 26 1.89 30 1.89 46 1.89 97 0.625 0.083 0.438- 40 1.90 36 1.90 52 1.90 33 1.92 98 0.625 0.417 0.938- 43 1.90 59 1.90 39 1.90 34 1.92 99 0.500 0.000 0.187- 35 1.87 45 1.89 17 1.89 33 1.89 100 0.500 0.000 0.687- 36 1.87 38 1.89 26 1.89 42 1.89 101 0.500 0.333 0.438- 24 1.90 40 1.90 44 1.90 37 1.92 102 0.500 0.167 0.938- 23 1.90 39 1.90 35 1.90 38 1.92 103 0.625 0.250 0.187- 39 1.87 33 1.89 37 1.89 53 1.89 104 0.625 0.250 0.687- 40 1.87 34 1.89 38 1.89 54 1.89 105 0.625 0.583 0.438- 44 1.90 60 1.90 48 1.90 41 1.92 106 0.625 0.917 0.938- 35 1.90 51 1.90 47 1.90 42 1.92 107 0.500 0.500 0.187- 43 1.87 37 1.89 41 1.89 25 1.89 108 0.500 0.500 0.687- 44 1.87 46 1.89 18 1.89 34 1.89 109 0.500 0.833 0.438- 32 1.90 48 1.90 36 1.90 45 1.92 110 0.500 0.667 0.938- 31 1.90 47 1.90 43 1.90 46 1.92 111 0.625 0.750 0.187- 47 1.87 41 1.89 45 1.89 61 1.89 112 0.625 0.750 0.687- 48 1.87 42 1.89 46 1.89 62 1.89 113 0.875 0.083 0.438- 56 1.90 52 1.90 4 1.90 49 1.92 114 0.875 0.417 0.938- 11 1.90 59 1.90 55 1.90 50 1.92 115 0.750 0.000 0.187- 51 1.87 61 1.89 33 1.89 49 1.89 116 0.750 0.000 0.687- 52 1.87 54 1.89 42 1.89 58 1.89 117 0.750 0.333 0.438- 40 1.90 56 1.90 60 1.90 53 1.92 118 0.750 0.167 0.938- 39 1.90 55 1.90 51 1.90 54 1.92 119 0.875 0.250 0.187- 55 1.87 49 1.89 53 1.89 5 1.89 120 0.875 0.250 0.687- 56 1.87 50 1.89 54 1.89 6 1.89 121 0.875 0.583 0.438- 12 1.90 60 1.90 64 1.90 57 1.92 122 0.875 0.917 0.938- 3 1.90 51 1.90 63 1.90 58 1.92 123 0.750 0.500 0.187- 59 1.87 53 1.89 57 1.89 41 1.89 124 0.750 0.500 0.687- 60 1.87 62 1.89 34 1.89 50 1.89 125 0.750 0.833 0.438- 48 1.90 64 1.90 52 1.90 61 1.92 126 0.750 0.667 0.938- 47 1.90 63 1.90 59 1.90 62 1.92 127 0.875 0.750 0.187- 63 1.87 57 1.89 61 1.89 13 1.89 128 0.875 0.750 0.687- 64 1.87 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 0.083333600 0.247962000 0.125000000 0.416666000 0.747962000 0.000000000 0.000000000 0.001830000 0.000000000 0.000000196 0.501826000 0.000000000 0.333334000 0.247962000 0.000000000 0.166666000 0.747962000 0.125000000 0.250000000 0.001830000 0.125000000 0.250000000 0.501826000 0.125000000 0.583334000 0.247962000 0.125000000 0.916666000 0.747962000 0.000000000 0.500000000 0.001830000 0.000000000 0.500000000 0.501826000 0.000000000 0.833334000 0.247962000 0.000000000 0.666666000 0.747962000 0.125000000 0.750000000 0.001830000 0.125000000 0.750000000 0.501826000 0.375000000 0.083333600 0.247962000 0.375000000 0.416666000 0.747962000 0.250000000 0.000000000 0.001830000 0.250000000 0.000000196 0.501826000 0.250000000 0.333334000 0.247962000 0.250000000 0.166666000 0.747962000 0.375000000 0.250000000 0.001830000 0.375000000 0.250000000 0.501826000 0.375000000 0.583334000 0.247962000 0.375000000 0.916666000 0.747962000 0.250000000 0.500000000 0.001830000 0.250000000 0.500000000 0.501826000 0.250000000 0.833334000 0.247962000 0.250000000 0.666666000 0.747962000 0.375000000 0.750000000 0.001830000 0.375000000 0.750000000 0.501826000 0.625000000 0.083333600 0.247962000 0.625000000 0.416666000 0.747962000 0.500000000 0.000000000 0.001830000 0.500000000 0.000000196 0.501826000 0.500000000 0.333334000 0.247962000 0.500000000 0.166666000 0.747962000 0.625000000 0.250000000 0.001830000 0.625000000 0.250000000 0.501826000 0.625000000 0.583334000 0.247962000 0.625000000 0.916666000 0.747962000 0.500000000 0.500000000 0.001830000 0.500000000 0.500000000 0.501826000 0.500000000 0.833334000 0.247962000 0.500000000 0.666666000 0.747962000 0.625000000 0.750000000 0.001830000 0.625000000 0.750000000 0.501826000 0.875000000 0.083333600 0.247962000 0.875000000 0.416666000 0.747962000 0.750000000 0.000000000 0.001830000 0.750000000 0.000000196 0.501826000 0.750000000 0.333334000 0.247962000 0.750000000 0.166666000 0.747962000 0.875000000 0.250000000 0.001830000 0.875000000 0.250000000 0.501826000 0.875000000 0.583334000 0.247962000 0.875000000 0.916666000 0.747962000 0.750000000 0.500000000 0.001830000 0.750000000 0.500000000 0.501826000 0.750000000 0.833334000 0.247962000 0.750000000 0.666666000 0.747962000 0.875000000 0.750000000 0.001830000 0.875000000 0.750000000 0.501826000 0.125000000 0.083333300 0.437956000 0.125000000 0.416667000 0.937956000 0.000000000 0.000000000 0.187199000 0.000000000 0.000000185 0.687199000 0.000000000 0.333333000 0.437956000 0.000000000 0.166667000 0.937956000 0.125000000 0.250000000 0.187199000 0.125000000 0.250000000 0.687199000 0.125000000 0.583333000 0.437956000 0.125000000 0.916667000 0.937956000 0.000000000 0.500000000 0.187199000 0.000000000 0.500000000 0.687199000 0.000000000 0.833333000 0.437956000 0.000000000 0.666667000 0.937956000 0.125000000 0.750000000 0.187199000 0.125000000 0.750000000 0.687199000 0.375000000 0.083333300 0.437956000 0.375000000 0.416667000 0.937956000 0.250000000 0.000000000 0.187199000 0.250000000 0.000000185 0.687199000 0.250000000 0.333333000 0.437956000 0.250000000 0.166667000 0.937956000 0.375000000 0.250000000 0.187199000 0.375000000 0.250000000 0.687199000 0.375000000 0.583333000 0.437956000 0.375000000 0.916667000 0.937956000 0.250000000 0.500000000 0.187199000 0.250000000 0.500000000 0.687199000 0.250000000 0.833333000 0.437956000 0.250000000 0.666667000 0.937956000 0.375000000 0.750000000 0.187199000 0.375000000 0.750000000 0.687199000 0.625000000 0.083333300 0.437956000 0.625000000 0.416667000 0.937956000 0.500000000 0.000000000 0.187199000 0.500000000 0.000000185 0.687199000 0.500000000 0.333333000 0.437956000 0.500000000 0.166667000 0.937956000 0.625000000 0.250000000 0.187199000 0.625000000 0.250000000 0.687199000 0.625000000 0.583333000 0.437956000 0.625000000 0.916667000 0.937956000 0.500000000 0.500000000 0.187199000 0.500000000 0.500000000 0.687199000 0.500000000 0.833333000 0.437956000 0.500000000 0.666667000 0.937956000 0.625000000 0.750000000 0.187199000 0.625000000 0.750000000 0.687199000 0.875000000 0.083333300 0.437956000 0.875000000 0.416667000 0.937956000 0.750000000 0.000000000 0.187199000 0.750000000 0.000000185 0.687199000 0.750000000 0.333333000 0.437956000 0.750000000 0.166667000 0.937956000 0.875000000 0.250000000 0.187199000 0.875000000 0.250000000 0.687199000 0.875000000 0.583333000 0.437956000 0.875000000 0.916667000 0.937956000 0.750000000 0.500000000 0.187199000 0.750000000 0.500000000 0.687199000 0.750000000 0.833333000 0.437956000 0.750000000 0.666667000 0.937956000 0.875000000 0.750000000 0.187199000 0.875000000 0.750000000 0.687199000 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 0.08333360 0.24796200 0.12500000 0.41666600 0.74796200 0.00000000 0.00000000 0.00183000 0.00000000 0.00000020 0.50182600 0.00000000 0.33333400 0.24796200 0.00000000 0.16666600 0.74796200 0.12500000 0.25000000 0.00183000 0.12500000 0.25000000 0.50182600 0.12500000 0.58333400 0.24796200 0.12500000 0.91666600 0.74796200 0.00000000 0.50000000 0.00183000 0.00000000 0.50000000 0.50182600 0.00000000 0.83333400 0.24796200 0.00000000 0.66666600 0.74796200 0.12500000 0.75000000 0.00183000 0.12500000 0.75000000 0.50182600 0.37500000 0.08333360 0.24796200 0.37500000 0.41666600 0.74796200 0.25000000 0.00000000 0.00183000 0.25000000 0.00000020 0.50182600 0.25000000 0.33333400 0.24796200 0.25000000 0.16666600 0.74796200 0.37500000 0.25000000 0.00183000 0.37500000 0.25000000 0.50182600 0.37500000 0.58333400 0.24796200 0.37500000 0.91666600 0.74796200 0.25000000 0.50000000 0.00183000 0.25000000 0.50000000 0.50182600 0.25000000 0.83333400 0.24796200 0.25000000 0.66666600 0.74796200 0.37500000 0.75000000 0.00183000 0.37500000 0.75000000 0.50182600 0.62500000 0.08333360 0.24796200 0.62500000 0.41666600 0.74796200 0.50000000 0.00000000 0.00183000 0.50000000 0.00000020 0.50182600 0.50000000 0.33333400 0.24796200 0.50000000 0.16666600 0.74796200 0.62500000 0.25000000 0.00183000 0.62500000 0.25000000 0.50182600 0.62500000 0.58333400 0.24796200 0.62500000 0.91666600 0.74796200 0.50000000 0.50000000 0.00183000 0.50000000 0.50000000 0.50182600 0.50000000 0.83333400 0.24796200 0.50000000 0.66666600 0.74796200 0.62500000 0.75000000 0.00183000 0.62500000 0.75000000 0.50182600 0.87500000 0.08333360 0.24796200 0.87500000 0.41666600 0.74796200 0.75000000 0.00000000 0.00183000 0.75000000 0.00000020 0.50182600 0.75000000 0.33333400 0.24796200 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0.00000018 0.68719900 0.25000000 0.33333300 0.43795600 0.25000000 0.16666700 0.93795600 0.37500000 0.25000000 0.18719900 0.37500000 0.25000000 0.68719900 0.37500000 0.58333300 0.43795600 0.37500000 0.91666700 0.93795600 0.25000000 0.50000000 0.18719900 0.25000000 0.50000000 0.68719900 0.25000000 0.83333300 0.43795600 0.25000000 0.66666700 0.93795600 0.37500000 0.75000000 0.18719900 0.37500000 0.75000000 0.68719900 0.62500000 0.08333330 0.43795600 0.62500000 0.41666700 0.93795600 0.50000000 0.00000000 0.18719900 0.50000000 0.00000018 0.68719900 0.50000000 0.33333300 0.43795600 0.50000000 0.16666700 0.93795600 0.62500000 0.25000000 0.18719900 0.62500000 0.25000000 0.68719900 0.62500000 0.58333300 0.43795600 0.62500000 0.91666700 0.93795600 0.50000000 0.50000000 0.18719900 0.50000000 0.50000000 0.68719900 0.50000000 0.83333300 0.43795600 0.50000000 0.66666700 0.93795600 0.62500000 0.75000000 0.18719900 0.62500000 0.75000000 0.68719900 0.87500000 0.08333330 0.43795600 0.87500000 0.41666700 0.93795600 0.75000000 0.00000000 0.18719900 0.75000000 0.00000018 0.68719900 0.75000000 0.33333300 0.43795600 0.75000000 0.16666700 0.93795600 0.87500000 0.25000000 0.18719900 0.87500000 0.25000000 0.68719900 0.87500000 0.58333300 0.43795600 0.87500000 0.91666700 0.93795600 0.75000000 0.50000000 0.18719900 0.75000000 0.50000000 0.68719900 0.75000000 0.83333300 0.43795600 0.75000000 0.66666700 0.93795600 0.87500000 0.75000000 0.18719900 0.87500000 0.75000000 0.68719900 position of ions in cartesian coordinates (Angst): 1.54402500 0.89144452 2.50684623 1.54402500 4.45720120 7.56174623 0.00000000 0.00000000 0.01850093 0.00000000 0.00000210 5.07336049 0.00000000 3.56577380 2.50684623 0.00000000 1.78287620 7.56174623 1.54402500 2.67432500 0.01850093 1.54402500 2.67432500 5.07336049 1.54402500 6.24009880 2.50684623 1.54402500 9.80585120 7.56174623 0.00000000 5.34865000 0.01850093 0.00000000 5.34865000 5.07336049 0.00000000 8.91442380 2.50684623 0.00000000 7.13152620 7.56174623 1.54402500 8.02297500 0.01850093 1.54402500 8.02297500 5.07336049 4.63207500 0.89144452 2.50684623 4.63207500 4.45720120 7.56174623 3.08805000 0.00000000 0.01850093 3.08805000 0.00000210 5.07336049 3.08805000 3.56577380 2.50684623 3.08805000 1.78287620 7.56174623 4.63207500 2.67432500 0.01850093 4.63207500 2.67432500 5.07336049 4.63207500 6.24009880 2.50684623 4.63207500 9.80585120 7.56174623 3.08805000 5.34865000 0.01850093 3.08805000 5.34865000 5.07336049 3.08805000 8.91442380 2.50684623 3.08805000 7.13152620 7.56174623 4.63207500 8.02297500 0.01850093 4.63207500 8.02297500 5.07336049 7.72012500 0.89144452 2.50684623 7.72012500 4.45720120 7.56174623 6.17610000 0.00000000 0.01850093 6.17610000 0.00000210 5.07336049 6.17610000 3.56577380 2.50684623 6.17610000 1.78287620 7.56174623 7.72012500 2.67432500 0.01850093 7.72012500 2.67432500 5.07336049 7.72012500 6.24009880 2.50684623 7.72012500 9.80585120 7.56174623 6.17610000 5.34865000 0.01850093 6.17610000 5.34865000 5.07336049 6.17610000 8.91442380 2.50684623 6.17610000 7.13152620 7.56174623 7.72012500 8.02297500 0.01850093 7.72012500 8.02297500 5.07336049 10.80817500 0.89144452 2.50684623 10.80817500 4.45720120 7.56174623 9.26415000 0.00000000 0.01850093 9.26415000 0.00000210 5.07336049 9.26415000 3.56577380 2.50684623 9.26415000 1.78287620 7.56174623 10.80817500 2.67432500 0.01850093 10.80817500 2.67432500 5.07336049 10.80817500 6.24009880 2.50684623 10.80817500 9.80585120 7.56174623 9.26415000 5.34865000 0.01850093 9.26415000 5.34865000 5.07336049 9.26415000 8.91442380 2.50684623 9.26415000 7.13152620 7.56174623 10.80817500 8.02297500 0.01850093 10.80817500 8.02297500 5.07336049 1.54402500 0.89144131 4.42764757 1.54402500 4.45721190 9.48254757 0.00000000 0.00000000 1.89254445 0.00000000 0.00000197 6.94744445 0.00000000 3.56576310 4.42764757 0.00000000 1.78288690 9.48254757 1.54402500 2.67432500 1.89254445 1.54402500 2.67432500 6.94744445 1.54402500 6.24008810 4.42764757 1.54402500 9.80586190 9.48254757 0.00000000 5.34865000 1.89254445 0.00000000 5.34865000 6.94744445 0.00000000 8.91441310 4.42764757 0.00000000 7.13153690 9.48254757 1.54402500 8.02297500 1.89254445 1.54402500 8.02297500 6.94744445 4.63207500 0.89144131 4.42764757 4.63207500 4.45721190 9.48254757 3.08805000 0.00000000 1.89254445 3.08805000 0.00000197 6.94744445 3.08805000 3.56576310 4.42764757 3.08805000 1.78288690 9.48254757 4.63207500 2.67432500 1.89254445 4.63207500 2.67432500 6.94744445 4.63207500 6.24008810 4.42764757 4.63207500 9.80586190 9.48254757 3.08805000 5.34865000 1.89254445 3.08805000 5.34865000 6.94744445 3.08805000 8.91441310 4.42764757 3.08805000 7.13153690 9.48254757 4.63207500 8.02297500 1.89254445 4.63207500 8.02297500 6.94744445 7.72012500 0.89144131 4.42764757 7.72012500 4.45721190 9.48254757 6.17610000 0.00000000 1.89254445 6.17610000 0.00000197 6.94744445 6.17610000 3.56576310 4.42764757 6.17610000 1.78288690 9.48254757 7.72012500 2.67432500 1.89254445 7.72012500 2.67432500 6.94744445 7.72012500 6.24008810 4.42764757 7.72012500 9.80586190 9.48254757 6.17610000 5.34865000 1.89254445 6.17610000 5.34865000 6.94744445 6.17610000 8.91441310 4.42764757 6.17610000 7.13153690 9.48254757 7.72012500 8.02297500 1.89254445 7.72012500 8.02297500 6.94744445 10.80817500 0.89144131 4.42764757 10.80817500 4.45721190 9.48254757 9.26415000 0.00000000 1.89254445 9.26415000 0.00000197 6.94744445 9.26415000 3.56576310 4.42764757 9.26415000 1.78288690 9.48254757 10.80817500 2.67432500 1.89254445 10.80817500 2.67432500 6.94744445 10.80817500 6.24008810 4.42764757 10.80817500 9.80586190 9.48254757 9.26415000 5.34865000 1.89254445 9.26415000 5.34865000 6.94744445 9.26415000 8.91441310 4.42764757 9.26415000 7.13153690 9.48254757 10.80817500 8.02297500 1.89254445 10.80817500 8.02297500 6.94744445 -------------------------------------------------------------------------------------------------------- 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 1.1210: real time 1.2760 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 9978 (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 0.0752: real time 0.0752 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.0852: real time 0.0856 SETDIJ: cpu time 0.0830: real time 0.0832 EDDAV: cpu time 18.9015: real time 18.9583 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.8642: real time 0.8647 MIXING: cpu time 0.0510: real time 0.0512 -------------------------------------------- LOOP: cpu time 19.9904: real time 20.0484 eigenvalue-minimisations : 10679 total energy-change (2. order) :-0.9539140E+03 (-0.1145639E+03) number of electron 512.0000022 magnetization augmentation part -8.1039547 magnetization Broyden mixing: rms(total) = 0.16960E+01 rms(broyden)= 0.16960E+01 rms(prec ) = 0.18398E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.12171532 -Hartree energ DENC = -2059.25682459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.07827937 PAW double counting = 82924.44508413 -81845.90630803 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1103.30771083 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.91397606 eV energy without entropy = -953.91397606 energy(sigma->0) = -953.91397606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- POTLOK: cpu time 0.0489: real time 0.0488 SETDIJ: cpu time 0.0806: real time 0.0807 EDDAV: cpu time 18.4345: real time 18.4942 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.8273: real time 0.8281 MIXING: cpu time 0.0667: real time 0.0667 -------------------------------------------- LOOP: cpu time 19.4634: real time 19.5240 eigenvalue-minimisations : 10687 total energy-change (2. order) :-0.9937939E+01 (-0.1322663E+02) number of electron 512.0000024 magnetization augmentation part -7.8016094 magnetization Broyden mixing: rms(total) = 0.13113E+01 rms(broyden)= 0.13113E+01 rms(prec ) = 0.13391E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0792 1.0792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.12171532 -Hartree energ DENC = -2038.82821417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.62443326 PAW double counting = 79372.67503522 -78293.96659720 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1074.22534546 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.85191521 eV energy without entropy = -963.85191521 energy(sigma->0) = -963.85191521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- POTLOK: cpu time 0.0575: real time 0.0575 SETDIJ: cpu time 0.0819: real time 0.0821 EDDAV: cpu time 18.7566: real time 18.8125 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 0.8286: real time 0.8324 MIXING: cpu time 0.0571: real time 0.0573 -------------------------------------------- LOOP: cpu time 19.7872: real time 19.8474 eigenvalue-minimisations : 10903 total energy-change (2. order) : 0.6341465E-01 (-0.5041954E+00) number of electron 512.0000023 magnetization augmentation part -7.8499609 magnetization Broyden mixing: rms(total) = 0.79251E+00 rms(broyden)= 0.79251E+00 rms(prec ) = 0.79510E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7811 0.9465 2.6157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.12171532 -Hartree energ DENC = -2052.78440784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.64194489 PAW double counting = 73592.13672520 -72513.66697036 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1087.46612533 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.78850056 eV energy without entropy = -963.78850056 energy(sigma->0) = -963.78850056 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- POTLOK: cpu time 0.0627: real time 0.0628 SETDIJ: cpu time 0.0820: real time 0.0820 EDDAV: cpu time 18.4252: real time 18.4837 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 0.8058: real time 0.8068 MIXING: cpu time 0.0623: real time 0.0623 -------------------------------------------- LOOP: cpu time 19.4435: real time 19.5031 eigenvalue-minimisations : 10623 total energy-change (2. order) :-0.1921962E-01 (-0.6437559E-01) number of electron 512.0000023 magnetization augmentation part -7.9208743 magnetization Broyden mixing: rms(total) = 0.12844E+00 rms(broyden)= 0.12842E+00 rms(prec ) = 0.13647E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5336 2.5380 1.0314 1.0314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.12171532 -Hartree energ DENC = -2063.20178022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.41375586 PAW double counting = 66842.56061013 -65764.37642523 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1097.37803704 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.80772018 eV energy without entropy = -963.80772018 energy(sigma->0) = -963.80772018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- POTLOK: cpu time 0.0580: real time 0.0581 SETDIJ: cpu time 0.0810: real time 0.0810 EDDAV: cpu time 18.2291: real time 18.2846 DOS: cpu time 0.0056: real time 0.0056 CHARGE: cpu time 0.8399: real time 0.8410 MIXING: cpu time 0.0666: real time 0.0667 -------------------------------------------- LOOP: cpu time 19.2802: real time 19.3370 eigenvalue-minimisations : 10448 total energy-change (2. order) : 0.9123715E-02 (-0.6169523E-02) number of electron 512.0000023 magnetization augmentation part -7.8916238 magnetization Broyden mixing: rms(total) = 0.55340E-01 rms(broyden)= 0.55338E-01 rms(prec ) = 0.58323E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5182 2.6499 0.8845 1.2693 1.2693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.12171532 -Hartree energ DENC = -2059.35001212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.11894004 PAW double counting = 65993.58632057 -64915.41097456 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1093.83904738 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.79859647 eV energy without entropy = -963.79859647 energy(sigma->0) = -963.79859647 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.0738: real time 0.0740 SETDIJ: cpu time 0.0819: real time 0.0820 EDDAV: cpu time 18.3236: real time 18.3859 DOS: cpu time 0.0056: real time 0.0056 CHARGE: cpu time 0.8341: real time 0.8354 MIXING: cpu time 0.0633: real time 0.0633 -------------------------------------------- LOOP: cpu time 19.3822: real time 19.4462 eigenvalue-minimisations : 10520 total energy-change (2. order) : 0.1014011E-02 (-0.1321029E-02) number of electron 512.0000023 magnetization augmentation part -7.8818525 magnetization Broyden mixing: rms(total) = 0.21755E-01 rms(broyden)= 0.21752E-01 rms(prec ) = 0.22549E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4975 2.6207 0.9520 0.9520 1.4815 1.4815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.12171532 -Hartree energ DENC = -2058.72227628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.06868197 PAW double counting = 65870.84211516 -64792.65809964 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1093.25391412 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.79758246 eV energy without entropy = -963.79758246 energy(sigma->0) = -963.79758246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.0677: real time 0.0678 SETDIJ: cpu time 0.0814: real time 0.0816 EDDAV: cpu time 18.9324: real time 18.9933 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 0.8197: real time 0.8210 MIXING: cpu time 0.0727: real time 0.0729 -------------------------------------------- LOOP: cpu time 19.9793: real time 20.0422 eigenvalue-minimisations : 11015 total energy-change (2. order) : 0.3531840E-04 (-0.1967717E-03) number of electron 512.0000023 magnetization augmentation part -7.8869995 magnetization Broyden mixing: rms(total) = 0.87083E-02 rms(broyden)= 0.87080E-02 rms(prec ) = 0.95481E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4875 2.5005 2.1454 0.9170 1.0115 1.1753 1.1753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.12171532 -Hartree energ DENC = -2059.33845405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.11506360 PAW double counting = 65920.18945775 -64842.00014106 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1093.81844439 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.79754714 eV energy without entropy = -963.79754714 energy(sigma->0) = -963.79754714 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.0588: real time 0.0590 SETDIJ: cpu time 0.0786: real time 0.0787 EDDAV: cpu time 18.1640: real time 18.2222 DOS: cpu time 0.0056: real time 0.0056 CHARGE: cpu time 0.8259: real time 0.8271 MIXING: cpu time 0.0861: real time 0.0862 -------------------------------------------- LOOP: cpu time 19.2190: real time 19.2788 eigenvalue-minimisations : 10424 total energy-change (2. order) : 0.7349595E-04 (-0.3144789E-04) number of electron 512.0000023 magnetization augmentation part -7.8855142 magnetization Broyden mixing: rms(total) = 0.32735E-02 rms(broyden)= 0.32735E-02 rms(prec ) = 0.35325E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4774 2.6485 2.3608 1.2001 1.2001 1.0815 0.9255 0.9255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.12171532 -Hartree energ DENC = -2059.06101538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09416686 PAW double counting = 65942.77569629 -64864.58175440 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1093.55735076 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.79747364 eV energy without entropy = -963.79747364 energy(sigma->0) = -963.79747364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.0629: real time 0.0631 SETDIJ: cpu time 0.0824: real time 0.0825 EDDAV: cpu time 18.5983: real time 18.6582 DOS: cpu time 0.0055: real time 0.0056 CHARGE: cpu time 0.8386: real time 0.8396 MIXING: cpu time 0.0484: real time 0.0485 -------------------------------------------- LOOP: cpu time 19.6361: real time 19.6975 eigenvalue-minimisations : 10648 total energy-change (2. order) :-0.2570891E-05 (-0.1293007E-04) number of electron 512.0000023 magnetization augmentation part -7.8849307 magnetization Broyden mixing: rms(total) = 0.10126E-02 rms(broyden)= 0.10120E-02 rms(prec ) = 0.10735E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5138 2.5893 2.2054 2.2054 1.1017 1.1017 1.0906 0.9082 0.9082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.12171532 -Hartree energ DENC = -2059.04529477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09279966 PAW double counting = 65933.67160670 -64855.47718848 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1093.54251846 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.79747621 eV energy without entropy = -963.79747621 energy(sigma->0) = -963.79747621 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.0655: real time 0.0656 SETDIJ: cpu time 0.0819: real time 0.0819 EDDAV: cpu time 18.1432: real time 18.1942 DOS: cpu time 0.0054: real time 0.0055 CHARGE: cpu time 0.8169: real time 0.8176 MIXING: cpu time 0.0593: real time 0.0595 -------------------------------------------- LOOP: cpu time 19.1722: real time 19.2244 eigenvalue-minimisations : 10487 total energy-change (2. order) : 0.1251012E-05 (-0.5691240E-06) number of electron 512.0000023 magnetization augmentation part -7.8851026 magnetization Broyden mixing: rms(total) = 0.34170E-03 rms(broyden)= 0.34159E-03 rms(prec ) = 0.37037E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5331 3.0162 2.5304 1.9968 1.2810 0.9804 0.9608 0.9608 1.0357 1.0357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.12171532 -Hartree energ DENC = -2059.07112540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09474477 PAW double counting = 65937.05786419 -64858.86351786 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1093.56647712 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.79747496 eV energy without entropy = -963.79747496 energy(sigma->0) = -963.79747496 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.0626: real time 0.0627 SETDIJ: cpu time 0.0794: real time 0.0795 EDDAV: cpu time 18.2823: real time 18.3275 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.8355: real time 0.8361 MIXING: cpu time 0.0674: real time 0.0674 -------------------------------------------- LOOP: cpu time 19.3327: real time 19.3785 eigenvalue-minimisations : 10496 total energy-change (2. order) :-0.4977983E-07 (-0.6339892E-07) number of electron 512.0000023 magnetization augmentation part -7.8850582 magnetization Broyden mixing: rms(total) = 0.28039E-03 rms(broyden)= 0.28038E-03 rms(prec ) = 0.31114E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4908 2.6661 2.6661 2.0791 1.1258 1.1258 1.2972 0.9117 0.9117 1.0624 1.0624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.12171532 -Hartree energ DENC = -2059.06478390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09424225 PAW double counting = 65936.48915946 -64858.29469323 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1093.56051819 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.79747501 eV energy without entropy = -963.79747501 energy(sigma->0) = -963.79747501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.0662: real time 0.0664 SETDIJ: cpu time 0.0822: real time 0.0824 EDDAV: cpu time 18.1524: real time 18.2017 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 0.8277: real time 0.8288 MIXING: cpu time 0.0641: real time 0.0642 -------------------------------------------- LOOP: cpu time 19.1981: real time 19.2490 eigenvalue-minimisations : 10335 total energy-change (2. order) : 0.1619255E-06 (-0.3548729E-07) number of electron 512.0000023 magnetization augmentation part -7.8850772 magnetization Broyden mixing: rms(total) = 0.94932E-04 rms(broyden)= 0.94919E-04 rms(prec ) = 0.99523E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4693 2.8170 2.5310 1.8802 1.8802 1.1109 1.1109 1.1542 0.9707 0.9707 0.8681 0.8681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.12171532 -Hartree energ DENC = -2059.06801831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09448919 PAW double counting = 65936.86723994 -64858.67281564 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1093.56354774 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.79747485 eV energy without entropy = -963.79747485 energy(sigma->0) = -963.79747485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.0622: real time 0.0623 SETDIJ: cpu time 0.0824: real time 0.0826 EDDAV: cpu time 18.4336: real time 18.4858 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 0.8070: real time 0.8082 MIXING: cpu time 0.0706: real time 0.0707 -------------------------------------------- LOOP: cpu time 19.4612: real time 19.5152 eigenvalue-minimisations : 10687 total energy-change (2. order) : 0.3296873E-07 (-0.4859019E-08) number of electron 512.0000023 magnetization augmentation part -7.8850877 magnetization Broyden mixing: rms(total) = 0.42232E-04 rms(broyden)= 0.42220E-04 rms(prec ) = 0.44601E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4866 2.8011 2.3914 2.2381 2.2381 1.1158 1.1158 1.1729 1.0666 1.0666 0.9185 0.9185 0.7962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.12171532 -Hartree energ DENC = -2059.06947501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09460170 PAW double counting = 65936.82845798 -64858.63403007 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1093.56488837 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.79747482 eV energy without entropy = -963.79747482 energy(sigma->0) = -963.79747482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.0634: real time 0.0636 SETDIJ: cpu time 0.0804: real time 0.0805 EDDAV: cpu time 17.5531: real time 17.6063 DOS: cpu time 0.0057: real time 0.0057 CHARGE: cpu time 0.8382: real time 0.8397 MIXING: cpu time 0.0782: real time 0.0784 -------------------------------------------- LOOP: cpu time 18.6190: real time 18.6741 eigenvalue-minimisations : 9903 total energy-change (2. order) : 0.4005915E-07 (-0.9264999E-09) number of electron 512.0000023 magnetization augmentation part -7.8850985 magnetization Broyden mixing: rms(total) = 0.17883E-04 rms(broyden)= 0.17879E-04 rms(prec ) = 0.18636E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5187 2.6612 2.6612 2.3349 2.3349 1.4517 1.4517 1.0887 1.0887 1.0136 1.0136 0.9173 0.8630 0.8630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.12171532 -Hartree energ DENC = -2059.07081786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09470535 PAW double counting = 65936.90239904 -64858.70797069 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1093.56612717 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.79747478 eV energy without entropy = -963.79747478 energy(sigma->0) = -963.79747478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 0.0654: real time 0.0656 SETDIJ: cpu time 0.0822: real time 0.0822 EDDAV: cpu time 13.5171: real time 13.5596 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 0.8526: real time 0.8540 MIXING: cpu time 0.1064: real time 0.1064 -------------------------------------------- LOOP: cpu time 14.6292: real time 14.6733 eigenvalue-minimisations : 6767 total energy-change (2. order) :-0.9436008E-08 (-0.2137904E-09) number of electron 512.0000023 magnetization augmentation part -7.8850951 magnetization Broyden mixing: rms(total) = 0.40439E-05 rms(broyden)= 0.40429E-05 rms(prec ) = 0.52948E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5226 2.9921 2.6603 2.4313 2.1778 1.8017 1.0911 1.0911 1.2228 1.1308 1.1308 0.9814 0.8947 0.8947 0.8162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.12171532 -Hartree energ DENC = -2059.07006790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09465057 PAW double counting = 65936.95270643 -64858.75827392 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1093.56542782 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.79747479 eV energy without entropy = -963.79747479 energy(sigma->0) = -963.79747479 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- POTLOK: cpu time 0.0607: real time 0.0609 SETDIJ: cpu time 0.0801: real time 0.0803 EDDAV: cpu time 12.1828: real time 12.2230 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.7936: real time 0.7944 MIXING: cpu time 0.0967: real time 0.0968 -------------------------------------------- LOOP: cpu time 13.2193: real time 13.2608 eigenvalue-minimisations : 5743 total energy-change (2. order) : 0.5660240E-08 (-0.4476704E-10) number of electron 512.0000023 magnetization augmentation part -7.8850950 magnetization Broyden mixing: rms(total) = 0.36049E-05 rms(broyden)= 0.36049E-05 rms(prec ) = 0.41878E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4870 2.8362 2.8362 2.4753 2.1325 1.9215 1.2371 1.2371 1.0855 1.0855 1.1629 1.0011 0.9041 0.9041 0.7431 0.7431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.12171532 -Hartree energ DENC = -2059.07035038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09467195 PAW double counting = 65936.94465607 -64858.75022457 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1093.56568993 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.79747478 eV energy without entropy = -963.79747478 energy(sigma->0) = -963.79747478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- POTLOK: cpu time 0.0702: real time 0.0702 SETDIJ: cpu time 0.0808: real time 0.0810 EDDAV: cpu time 11.8538: real time 11.8843 DOS: cpu time 0.0056: real time 0.0056 CHARGE: cpu time 0.8153: real time 0.8161 MIXING: cpu time 0.0675: real time 0.0678 -------------------------------------------- LOOP: cpu time 12.8932: real time 12.9249 eigenvalue-minimisations : 5678 total energy-change (2. order) : 0.1552280E-08 (-0.1717504E-10) number of electron 512.0000023 magnetization augmentation part -7.8850956 magnetization Broyden mixing: rms(total) = 0.31117E-05 rms(broyden)= 0.31116E-05 rms(prec ) = 0.32647E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4315 2.8344 2.8344 2.4509 2.2119 1.8452 1.2294 1.2294 1.0895 1.0895 1.1860 1.0042 0.9005 0.9005 0.7831 0.6571 0.6571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.12171532 -Hartree energ DENC = -2059.07046391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09468049 PAW double counting = 65936.94564789 -64858.75121674 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1093.56579527 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.79747478 eV energy without entropy = -963.79747478 energy(sigma->0) = -963.79747478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- POTLOK: cpu time 0.0676: real time 0.0677 SETDIJ: cpu time 0.0805: real time 0.0806 EDDAV: cpu time 11.9485: real time 11.9772 DOS: cpu time 0.0057: real time 0.0057 -------------------------------------------- LOOP: cpu time 12.1022: real time 12.1312 eigenvalue-minimisations : 5644 total energy-change (2. order) : 0.1964509E-09 (-0.7454020E-11) number of electron 512.0000023 magnetization augmentation part -7.8850956 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.12171532 -Hartree energ DENC = -2059.07046362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09468043 PAW double counting = 65936.94516435 -64858.75073319 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1093.56579504 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.79747478 eV energy without entropy = -963.79747478 energy(sigma->0) = -963.79747478 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.6991 (the norm of the test charge is 1.0000) 1 -80.5913 2 -80.5911 3 -80.4016 4 -80.4017 5 -80.5913 6 -80.5911 7 -80.4015 8 -80.4017 9 -80.5913 10 -80.5911 11 -80.4015 12 -80.4017 13 -80.5913 14 -80.5911 15 -80.4015 16 -80.4017 17 -80.5913 18 -80.5911 19 -80.4016 20 -80.4017 21 -80.5913 22 -80.5911 23 -80.4015 24 -80.4017 25 -80.5913 26 -80.5911 27 -80.4015 28 -80.4017 29 -80.5913 30 -80.5911 31 -80.4015 32 -80.4017 33 -80.5913 34 -80.5911 35 -80.4016 36 -80.4017 37 -80.5913 38 -80.5911 39 -80.4015 40 -80.4017 41 -80.5913 42 -80.5911 43 -80.4015 44 -80.4017 45 -80.5913 46 -80.5911 47 -80.4015 48 -80.4017 49 -80.5913 50 -80.5911 51 -80.4016 52 -80.4017 53 -80.5913 54 -80.5911 55 -80.4015 56 -80.4017 57 -80.5913 58 -80.5911 59 -80.4015 60 -80.4017 61 -80.5913 62 -80.5911 63 -80.4015 64 -80.4017 65 -44.8337 66 -44.8336 67 -45.0386 68 -45.0384 69 -44.8337 70 -44.8336 71 -45.0386 72 -45.0384 73 -44.8337 74 -44.8336 75 -45.0386 76 -45.0384 77 -44.8337 78 -44.8336 79 -45.0386 80 -45.0384 81 -44.8337 82 -44.8336 83 -45.0386 84 -45.0384 85 -44.8337 86 -44.8336 87 -45.0386 88 -45.0384 89 -44.8337 90 -44.8336 91 -45.0386 92 -45.0384 93 -44.8337 94 -44.8336 95 -45.0386 96 -45.0384 97 -44.8337 98 -44.8336 99 -45.0386 100 -45.0384 101 -44.8337 102 -44.8336 103 -45.0386 104 -45.0384 105 -44.8337 106 -44.8336 107 -45.0386 108 -45.0384 109 -44.8337 110 -44.8336 111 -45.0386 112 -45.0384 113 -44.8337 114 -44.8336 115 -45.0386 116 -45.0384 117 -44.8337 118 -44.8336 119 -45.0386 120 -45.0384 121 -44.8337 122 -44.8336 123 -45.0386 124 -45.0384 125 -44.8337 126 -44.8336 127 -45.0386 128 -45.0384 E-fermi : 8.9989 XC(G=0): -11.3153 alpha+bet :-16.2924 Fermi energy: 8.9988692287 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -7.3483 2.00000 2 -6.5505 2.00000 3 -6.5505 2.00000 4 -6.3154 2.00000 5 -6.2910 2.00000 6 -6.2910 2.00000 7 -5.9910 2.00000 8 -5.5475 2.00000 9 -5.5475 2.00000 10 -5.5338 2.00000 11 -5.5338 2.00000 12 -5.5337 2.00000 13 -5.5337 2.00000 14 -5.3007 2.00000 15 -5.3007 2.00000 16 -5.2202 2.00000 17 -5.2202 2.00000 18 -4.9725 2.00000 19 -4.9725 2.00000 20 -4.5921 2.00000 21 -4.5921 2.00000 22 -4.5921 2.00000 23 -4.5921 2.00000 24 -4.3719 2.00000 25 -4.3719 2.00000 26 -4.2613 2.00000 27 -4.2613 2.00000 28 -4.2613 2.00000 29 -4.2613 2.00000 30 -3.9845 2.00000 31 -3.9845 2.00000 32 -3.9844 2.00000 33 -3.7983 2.00000 34 -3.5788 2.00000 35 -3.5788 2.00000 36 -3.4045 2.00000 37 -3.4045 2.00000 38 -3.4045 2.00000 39 -3.3445 2.00000 40 -3.3445 2.00000 41 -3.2459 2.00000 42 -3.2459 2.00000 43 -3.2212 2.00000 44 -3.2212 2.00000 45 -3.2212 2.00000 46 -3.1470 2.00000 47 -3.1470 2.00000 48 -2.9531 2.00000 49 -2.9531 2.00000 50 -2.9302 2.00000 51 -2.9302 2.00000 52 -2.7425 2.00000 53 -2.7425 2.00000 54 -2.4622 2.00000 55 -2.4622 2.00000 56 -2.4622 2.00000 57 -2.4622 2.00000 58 -2.3821 2.00000 59 -2.3821 2.00000 60 -2.3821 2.00000 61 -2.3570 2.00000 62 -2.3570 2.00000 63 -2.1209 2.00000 64 -2.1209 2.00000 65 -0.4890 2.00000 66 -0.3568 2.00000 67 -0.3568 2.00000 68 -0.3568 2.00000 69 -0.2446 2.00000 70 -0.2446 2.00000 71 -0.2446 2.00000 72 0.2148 2.00000 73 0.2148 2.00000 74 0.3003 2.00000 75 0.3003 2.00000 76 0.3866 2.00000 77 0.3866 2.00000 78 0.4148 2.00000 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10.80818 8.02298 1.89254 0.000000 0.000086 0.034952 10.80818 8.02298 6.94744 -0.000000 -0.000076 0.034390 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.004293 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -963.79747478 eV energy without entropy= -963.79747478 energy(sigma->0) = -963.79747478 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.2044: real time 0.2046 -------------------------------------------------------------------------------------------------------- stress matrix after NEB project (eV) 0.59714 -0.00000 -0.00000 -0.00000 0.57855 0.00014 -0.00000 0.00014 2.96444 FORCES: max atom, RMS 0.751244 0.514486 FORCE total and by dimension 5.820747 0.751244 Stress total and by dimension 3.078829 2.964438 Linear response reoptimize wavefunctions Linear response G [H, r] |phi>, progress : Direction: 1 ----------------------------------------- Iteration 1( 1) --------------------------------------- HAMIL1: cpu time 569.1433: real time 569.9674 LRDIAG: cpu time 5.2329: real time 5.2425 LRDIIS: cpu time 22.9426: real time 22.9756 -------------------------------------------- LOOP: cpu time 597.3190: real time 598.1857 free energy TOTEN = -2845.86658474 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- HAMIL1: cpu time 575.5072: real time 576.3560 LRDIAG: cpu time 5.2618: real time 5.2701 LRDIIS: cpu time 14.3688: real time 14.3966 -------------------------------------------- LOOP: cpu time 595.1377: real time 596.0226 free energy TOTEN = -1860.23257242 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- HAMIL1: cpu time 574.5446: real time 575.1289 LRDIAG: cpu time 2.7260: real time 2.7249 LRDIIS: cpu time 14.8097: real time 14.8132 -------------------------------------------- LOOP: cpu time 592.0803: real time 592.6669 free energy TOTEN = -1864.22214901 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- LRDIAG: cpu time 3.5573: real time 3.5556 LRDIIS: cpu time 15.0761: real time 15.0847 -------------------------------------------- LOOP: cpu time 18.6335: real time 18.6404 free energy TOTEN = -1864.42718806 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- LRDIAG: cpu time 3.6314: real time 3.6300 LRDIIS: cpu time 15.7594: real time 15.7594 -------------------------------------------- LOOP: cpu time 19.3907: real time 19.3893 free energy TOTEN = -1864.43755410 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- LRDIAG: cpu time 3.7475: real time 3.7477 LRDIIS: cpu time 17.0141: real time 17.0245 -------------------------------------------- LOOP: cpu time 20.7618: real time 20.7724 free energy TOTEN = -1864.43686682 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- LRDIAG: cpu time 3.5007: real time 3.4991 LRDIIS: cpu time 16.9027: real time 16.9040 -------------------------------------------- LOOP: cpu time 20.4033: real time 20.4029 free energy TOTEN = -1864.44019889 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- LRDIAG: cpu time 3.4595: real time 3.4579 LRDIIS: cpu time 17.5593: real time 17.5670 -------------------------------------------- LOOP: cpu time 21.0188: real time 21.0249 free energy TOTEN = -1864.44359123 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- LRDIAG: cpu time 3.5885: real time 3.5888 LRDIIS: cpu time 18.5113: real time 18.5190 -------------------------------------------- LOOP: cpu time 22.0997: real time 22.1077 free energy TOTEN = -1864.44026759 eV --------------------------------------------------- ------------------------ aborting loop because EDIFF is reached ---------------------------------------- -------------------------------------------------------------------------------------------------------- Linear response G [H, r] |phi>, progress : Direction: 2 ----------------------------------------- Iteration 2( 1) --------------------------------------- HAMIL1: cpu time 569.8938: real time 570.5693 LRDIAG: cpu time 4.9288: real time 4.9292 LRDIIS: cpu time 22.7866: real time 22.8028 -------------------------------------------- LOOP: cpu time 597.6094: real time 598.3014 free energy TOTEN = -2755.72111276 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- HAMIL1: cpu time 588.1907: real time 589.1091 LRDIAG: cpu time 5.1864: real time 5.1881 LRDIIS: cpu time 13.3405: real time 13.3538 -------------------------------------------- LOOP: cpu time 606.7175: real time 607.6509 free energy TOTEN = -1848.18189391 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- HAMIL1: cpu time 561.3026: real time 562.2884 LRDIAG: cpu time 3.6459: real time 3.6503 LRDIIS: cpu time 14.9635: real time 14.9951 -------------------------------------------- LOOP: cpu time 579.9121: real time 580.9337 free energy TOTEN = -1851.93227282 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- LRDIAG: cpu time 3.6519: real time 3.6567 LRDIIS: cpu time 15.0955: real time 15.1197 -------------------------------------------- LOOP: cpu time 18.7475: real time 18.7765 free energy TOTEN = -1852.89291291 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- LRDIAG: cpu time 3.6484: real time 3.6526 LRDIIS: cpu time 15.7551: real time 15.7827 -------------------------------------------- LOOP: cpu time 19.4035: real time 19.4353 free energy TOTEN = -1853.07156892 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- LRDIAG: cpu time 3.6249: real time 3.6276 LRDIIS: cpu time 16.4572: real time 16.4795 -------------------------------------------- LOOP: cpu time 20.0822: real time 20.1072 free energy TOTEN = -1852.41239276 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 7) --------------------------------------- LRDIAG: cpu time 4.1412: real time 4.1442 LRDIIS: cpu time 16.4843: real time 16.5186 -------------------------------------------- LOOP: cpu time 20.6254: real time 20.6626 free energy TOTEN = -1852.49908893 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 8) --------------------------------------- LRDIAG: cpu time 3.3090: real time 3.3136 LRDIIS: cpu time 17.1446: real time 17.1780 -------------------------------------------- LOOP: cpu time 20.4534: real time 20.4916 free energy TOTEN = -1852.54884631 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 9) --------------------------------------- LRDIAG: cpu time 3.6359: real time 3.6389 LRDIIS: cpu time 18.8018: real time 18.8312 -------------------------------------------- LOOP: cpu time 22.4377: real time 22.4701 free energy TOTEN = -1852.84192833 eV --------------------------------------------------- ------------------------ aborting loop because EDIFF is reached ---------------------------------------- -------------------------------------------------------------------------------------------------------- Linear response G [H, r] |phi>, progress : Direction: 3 ----------------------------------------- Iteration 3( 1) --------------------------------------- HAMIL1: cpu time 537.8633: real time 538.8324 LRDIAG: cpu time 5.1789: real time 5.1878 LRDIIS: cpu time 22.6770: real time 22.7156 -------------------------------------------- LOOP: cpu time 565.7193: real time 566.7359 free energy TOTEN = -2624.84124073 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- HAMIL1: cpu time 567.1191: real time 568.1975 LRDIAG: cpu time 5.8243: real time 5.8297 LRDIIS: cpu time 14.7512: real time 14.8278 -------------------------------------------- LOOP: cpu time 587.6946: real time 588.8550 free energy TOTEN = -1862.09858197 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- HAMIL1: cpu time 592.2769: real time 593.4046 LRDIAG: cpu time 3.6837: real time 3.6884 LRDIIS: cpu time 15.5963: real time 15.6205 -------------------------------------------- LOOP: cpu time 611.5568: real time 612.7133 free energy TOTEN = -1866.41280365 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- LRDIAG: cpu time 3.6958: real time 3.7196 LRDIIS: cpu time 15.6439: real time 15.6766 -------------------------------------------- LOOP: cpu time 19.3397: real time 19.3963 free energy TOTEN = -1866.55916850 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- LRDIAG: cpu time 4.4733: real time 4.4776 LRDIIS: cpu time 15.9747: real time 16.0167 -------------------------------------------- LOOP: cpu time 20.4481: real time 20.4944 free energy TOTEN = -1866.55680238 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 6) --------------------------------------- LRDIAG: cpu time 3.8745: real time 3.8786 LRDIIS: cpu time 17.3625: real time 17.3883 -------------------------------------------- LOOP: cpu time 21.2371: real time 21.2669 free energy TOTEN = -1866.55624816 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 7) --------------------------------------- LRDIAG: cpu time 3.6698: real time 3.6789 LRDIIS: cpu time 17.4983: real time 17.5305 -------------------------------------------- LOOP: cpu time 21.1681: real time 21.2093 free energy TOTEN = -1866.55641329 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 8) --------------------------------------- LRDIAG: cpu time 3.7673: real time 3.7700 LRDIIS: cpu time 18.6332: real time 18.6703 -------------------------------------------- LOOP: cpu time 22.4005: real time 22.4404 free energy TOTEN = -1866.55655046 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 9) --------------------------------------- LRDIAG: cpu time 4.3237: real time 4.3278 LRDIIS: cpu time 19.4270: real time 19.4580 -------------------------------------------- LOOP: cpu time 23.7506: real time 23.7857 free energy TOTEN = -1866.55662321 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 5.5574: real time 5.5670 HAMIL1: cpu time 7.2246: real time 7.2483 LRDIAG: cpu time 3.9616: real time 3.9672 LRDIIS: cpu time 16.5878: real time 16.6359 LRDIAG: cpu time 6.6660: real time 6.6874 -------------------------------------------- LOOP: cpu time 39.9979: real time 40.1064 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 = -22.51263552 --------------------------------------------------- free energy TOTEN = -22.51263552 eV energy without entropy = -22.51263552 ----------------------------------------- Iteration 1( 2) --------------------------------------- POT+DIJ: cpu time 5.3535: real time 5.3647 HAMIL1: cpu time 8.0941: real time 8.1139 LRDIAG: cpu time 4.2122: real time 4.2206 LRDIIS: cpu time 15.7500: real time 15.8156 LRDIAG: cpu time 5.2748: real time 5.2810 -------------------------------------------- LOOP: cpu time 38.6851: real time 38.7964 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 = -23.11252673 --------------------------------------------------- free energy TOTEN = -23.11252673 eV energy without entropy = -23.11252673 ----------------------------------------- Iteration 1( 3) --------------------------------------- POT+DIJ: cpu time 4.3569: real time 4.3644 HAMIL1: cpu time 6.2406: real time 6.2554 LRDIAG: cpu time 4.0444: real time 4.0530 LRDIIS: cpu time 15.5166: real time 15.5714 LRDIAG: cpu time 4.0907: real time 4.0960 -------------------------------------------- LOOP: cpu time 34.2495: real time 34.3405 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 = -23.12182097 --------------------------------------------------- free energy TOTEN = -23.12182097 eV energy without entropy = -23.12182097 ----------------------------------------- Iteration 1( 4) --------------------------------------- POT+DIJ: cpu time 4.3249: real time 4.3309 HAMIL1: cpu time 7.5854: real time 7.6006 LRDIAG: cpu time 4.8514: real time 4.8704 LRDIIS: cpu time 14.9288: real time 14.9527 LRDIAG: cpu time 3.1902: real time 3.1933 -------------------------------------------- LOOP: cpu time 34.8809: real time 34.9480 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 = -23.12222891 --------------------------------------------------- free energy TOTEN = -23.12222891 eV energy without entropy = -23.12222891 ----------------------------------------- Iteration 1( 5) --------------------------------------- POT+DIJ: cpu time 4.7973: real time 4.8061 HAMIL1: cpu time 7.6199: real time 7.6345 LRDIAG: cpu time 4.3848: real time 4.4140 LRDIIS: cpu time 16.7222: real time 16.7580 LRDIAG: cpu time 4.3229: real time 4.3296 -------------------------------------------- LOOP: cpu time 37.8473: real time 37.9424 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 = -23.12225853 --------------------------------------------------- free energy TOTEN = -23.12225853 eV energy without entropy = -23.12225853 ----------------------------------------- Iteration 1( 6) --------------------------------------- POT+DIJ: cpu time 5.2030: real time 5.2105 HAMIL1: cpu time 7.5381: real time 7.5590 LRDIAG: cpu time 5.1072: real time 5.1076 LRDIIS: cpu time 15.2873: real time 15.3104 LRDIAG: cpu time 3.3569: real time 3.3592 -------------------------------------------- LOOP: cpu time 36.4927: real time 36.5470 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 = -23.12226422 --------------------------------------------------- free energy TOTEN = -23.12226422 eV energy without entropy = -23.12226422 ----------------------------------------- Iteration 1( 7) --------------------------------------- POT+DIJ: cpu time 4.2892: real time 4.2992 HAMIL1: cpu time 7.1375: real time 7.1610 LRDIAG: cpu time 3.8103: real time 3.8148 LRDIIS: cpu time 16.2892: real time 16.3158 LRDIAG: cpu time 2.9213: real time 2.9238 -------------------------------------------- LOOP: cpu time 34.4478: real time 34.5148 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 = -23.12226793 --------------------------------------------------- free energy TOTEN = -23.12226793 eV energy without entropy = -23.12226793 ----------------------------------------- Iteration 1( 8) --------------------------------------- POT+DIJ: cpu time 5.0800: real time 5.1160 HAMIL1: cpu time 8.2128: real time 8.2313 LRDIAG: cpu time 4.0529: real time 4.0624 LRDIIS: cpu time 16.3001: real time 16.3307 LRDIAG: cpu time 4.3330: real time 4.3534 -------------------------------------------- LOOP: cpu time 37.9792: real time 38.0942 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 = -23.12226956 --------------------------------------------------- free energy TOTEN = -23.12226956 eV energy without entropy = -23.12226956 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 1 : 46.242 0.000 -0.000 dielectric tensor component 1 : 7.264 0.000 -0.000 -------------------------------------------------------------------------------------------------------- Linear response to external field (no local field effect), progress : Direction: 2 ----------------------------------------- Iteration 2( 1) --------------------------------------- POT+DIJ: cpu time 5.0388: real time 5.0450 HAMIL1: cpu time 7.3505: real time 7.3641 LRDIAG: cpu time 4.8649: real time 4.8745 LRDIIS: cpu time 16.5597: real time 16.6074 LRDIAG: cpu time 5.2473: real time 5.2547 -------------------------------------------- LOOP: cpu time 39.0615: real time 39.1460 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 = -22.50474973 --------------------------------------------------- free energy TOTEN = -22.50474973 eV energy without entropy = -22.50474973 ----------------------------------------- Iteration 2( 2) --------------------------------------- POT+DIJ: cpu time 4.5637: real time 4.5725 HAMIL1: cpu time 7.6090: real time 7.6350 LRDIAG: cpu time 4.1383: real time 4.1569 LRDIIS: cpu time 14.4146: real time 14.4432 LRDIAG: cpu time 6.1884: real time 6.1968 -------------------------------------------- LOOP: cpu time 36.9143: real time 37.0046 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 = -23.09814434 --------------------------------------------------- free energy TOTEN = -23.09814434 eV energy without entropy = -23.09814434 ----------------------------------------- Iteration 2( 3) --------------------------------------- POT+DIJ: cpu time 5.4863: real time 5.5000 HAMIL1: cpu time 6.6296: real time 6.6563 LRDIAG: cpu time 3.9092: real time 3.9163 LRDIIS: cpu time 14.8875: real time 14.9128 LRDIAG: cpu time 3.3173: real time 3.3191 -------------------------------------------- LOOP: cpu time 34.2302: real time 34.3047 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 = -23.10731120 --------------------------------------------------- free energy TOTEN = -23.10731120 eV energy without entropy = -23.10731120 ----------------------------------------- Iteration 2( 4) --------------------------------------- POT+DIJ: cpu time 5.0272: real time 5.0372 HAMIL1: cpu time 8.0237: real time 8.0523 LRDIAG: cpu time 4.0851: real time 4.0892 LRDIIS: cpu time 15.5050: real time 15.5278 LRDIAG: cpu time 3.6893: real time 3.7000 -------------------------------------------- LOOP: cpu time 36.3304: real time 36.4067 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 = -23.10772304 --------------------------------------------------- free energy TOTEN = -23.10772304 eV energy without entropy = -23.10772304 ----------------------------------------- Iteration 2( 5) --------------------------------------- POT+DIJ: cpu time 4.5218: real time 4.5270 HAMIL1: cpu time 7.1246: real time 7.1443 LRDIAG: cpu time 4.0378: real time 4.0415 LRDIIS: cpu time 16.0015: real time 16.0260 LRDIAG: cpu time 4.4243: real time 4.4283 -------------------------------------------- LOOP: cpu time 36.1102: real time 36.1674 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 = -23.10775310 --------------------------------------------------- free energy TOTEN = -23.10775310 eV energy without entropy = -23.10775310 ----------------------------------------- Iteration 2( 6) --------------------------------------- POT+DIJ: cpu time 4.6100: real time 4.6245 HAMIL1: cpu time 7.7023: real time 7.7119 LRDIAG: cpu time 4.2940: real time 4.2979 LRDIIS: cpu time 16.7316: real time 16.7565 LRDIAG: cpu time 3.7241: real time 3.7343 -------------------------------------------- LOOP: cpu time 37.0624: real time 37.1254 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 = -23.10775427 --------------------------------------------------- free energy TOTEN = -23.10775427 eV energy without entropy = -23.10775427 ----------------------------------------- Iteration 2( 7) --------------------------------------- POT+DIJ: cpu time 4.5759: real time 4.5819 HAMIL1: cpu time 7.6158: real time 7.6327 LRDIAG: cpu time 4.3451: real time 4.3512 LRDIIS: cpu time 17.0858: real time 17.1292 LRDIAG: cpu time 4.4800: real time 4.4857 -------------------------------------------- LOOP: cpu time 38.1029: real time 38.1809 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 = -23.10775528 --------------------------------------------------- free energy TOTEN = -23.10775528 eV energy without entropy = -23.10775528 ----------------------------------------- Iteration 2( 8) --------------------------------------- POT+DIJ: cpu time 5.3763: real time 5.3837 HAMIL1: cpu time 7.3803: real time 7.3973 LRDIAG: cpu time 4.0190: real time 4.0275 LRDIIS: cpu time 16.5124: real time 16.5535 LRDIAG: cpu time 4.0938: real time 4.0977 -------------------------------------------- LOOP: cpu time 37.3821: real time 37.4600 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 = -23.10775658 --------------------------------------------------- free energy TOTEN = -23.10775658 eV energy without entropy = -23.10775658 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 2 : 0.000 46.214 -0.000 dielectric tensor component 2 : 0.000 7.260 -0.000 -------------------------------------------------------------------------------------------------------- Linear response to external field (no local field effect), progress : Direction: 3 ----------------------------------------- Iteration 3( 1) --------------------------------------- POT+DIJ: cpu time 4.8950: real time 4.9050 HAMIL1: cpu time 7.5088: real time 7.5316 LRDIAG: cpu time 4.5229: real time 4.5268 LRDIIS: cpu time 17.5850: real time 17.6137 LRDIAG: cpu time 5.3591: real time 5.3647 -------------------------------------------- LOOP: cpu time 39.8710: real time 39.9420 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 = -23.41616374 --------------------------------------------------- free energy TOTEN = -23.41616374 eV energy without entropy = -23.41616374 ----------------------------------------- Iteration 3( 2) --------------------------------------- POT+DIJ: cpu time 4.6533: real time 4.6687 HAMIL1: cpu time 7.3810: real time 7.3961 LRDIAG: cpu time 4.1284: real time 4.1363 LRDIIS: cpu time 15.3413: real time 15.3857 LRDIAG: cpu time 6.0453: real time 6.0628 -------------------------------------------- LOOP: cpu time 37.5495: real time 37.6499 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 = -24.14836676 --------------------------------------------------- free energy TOTEN = -24.14836676 eV energy without entropy = -24.14836676 ----------------------------------------- Iteration 3( 3) --------------------------------------- POT+DIJ: cpu time 3.6530: real time 3.6613 HAMIL1: cpu time 8.1185: real time 8.1444 LRDIAG: cpu time 5.0602: real time 5.0719 LRDIIS: cpu time 15.0214: real time 15.0658 LRDIAG: cpu time 3.6782: real time 3.6834 -------------------------------------------- LOOP: cpu time 35.5315: real time 35.6270 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 = -24.15946669 --------------------------------------------------- free energy TOTEN = -24.15946669 eV energy without entropy = -24.15946669 ----------------------------------------- Iteration 3( 4) --------------------------------------- POT+DIJ: cpu time 3.7793: real time 3.7824 HAMIL1: cpu time 6.4452: real time 6.4525 LRDIAG: cpu time 3.4280: real time 3.4302 LRDIIS: cpu time 14.7752: real time 14.8020 LRDIAG: cpu time 3.0399: real time 3.0413 -------------------------------------------- LOOP: cpu time 31.4679: real time 31.5087 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 = -24.15988976 --------------------------------------------------- free energy TOTEN = -24.15988976 eV energy without entropy = -24.15988976 ----------------------------------------- Iteration 3( 5) --------------------------------------- POT+DIJ: cpu time 3.8417: real time 3.8454 HAMIL1: cpu time 6.5085: real time 6.5175 LRDIAG: cpu time 3.3477: real time 3.3509 LRDIIS: cpu time 14.4807: real time 14.5039 LRDIAG: cpu time 2.9863: real time 2.9953 -------------------------------------------- LOOP: cpu time 31.1651: real time 31.2131 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 = -24.15991948 --------------------------------------------------- free energy TOTEN = -24.15991948 eV energy without entropy = -24.15991948 ----------------------------------------- Iteration 3( 6) --------------------------------------- POT+DIJ: cpu time 3.9290: real time 3.9320 HAMIL1: cpu time 7.2162: real time 7.2258 LRDIAG: cpu time 4.2081: real time 4.2105 LRDIIS: cpu time 15.0239: real time 15.0455 LRDIAG: cpu time 3.2963: real time 3.3053 -------------------------------------------- LOOP: cpu time 33.6736: real time 33.7195 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 = -24.15992106 --------------------------------------------------- free energy TOTEN = -24.15992106 eV energy without entropy = -24.15992106 ----------------------------------------- Iteration 3( 7) --------------------------------------- POT+DIJ: cpu time 4.1058: real time 4.1081 HAMIL1: cpu time 7.0029: real time 7.0118 LRDIAG: cpu time 3.2635: real time 3.2662 LRDIIS: cpu time 15.2640: real time 15.2822 LRDIAG: cpu time 2.8868: real time 2.8948 -------------------------------------------- LOOP: cpu time 32.5231: real time 32.5632 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 = -24.15992318 --------------------------------------------------- free energy TOTEN = -24.15992318 eV energy without entropy = -24.15992318 ----------------------------------------- Iteration 3( 8) --------------------------------------- POT+DIJ: cpu time 4.0606: real time 4.0640 HAMIL1: cpu time 6.6901: real time 6.6994 LRDIAG: cpu time 3.6744: real time 3.6775 LRDIIS: cpu time 16.1370: real time 16.1645 LRDIAG: cpu time 3.0830: real time 3.0843 -------------------------------------------- LOOP: cpu time 33.6454: real time 33.6898 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 = -24.15992472 --------------------------------------------------- free energy TOTEN = -24.15992472 eV energy without entropy = -24.15992472 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.000 48.317 dielectric tensor component 3 : -0.000 -0.000 7.545 -------------------------------------------------------------------------------------------------------- HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects) ------------------------------------------------------ 7.263800 0.000018 -0.000051 0.000028 7.260032 -0.000032 -0.000052 -0.000018 7.544876 ------------------------------------------------------ -------------------------------------------------------------------------------------------------------- Linear response to external field, progress : Direction: 1 ----------------------------------------- Iteration 1( 1) --------------------------------------- POT+DIJ: cpu time 3.7335: real time 3.7371 HAMIL1: cpu time 6.2539: real time 6.2617 LRDIAG: cpu time 3.2514: real time 3.2541 LRDIIS: cpu time 15.5638: real time 15.5932 LRDIAG: cpu time 4.4353: real time 4.4400 -------------------------------------------- LOOP: cpu time 33.2381: real time 33.2862 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 = -22.51263552 --------------------------------------------------- free energy TOTEN = -22.51263552 eV energy without entropy = -22.51263552 ----------------------------------------- Iteration 1( 2) --------------------------------------- POT+DIJ: cpu time 3.7990: real time 3.8039 HAMIL1: cpu time 6.1600: real time 6.1665 LRDIAG: cpu time 3.3984: real time 3.4008 LRDIIS: cpu time 14.6201: real time 14.6463 LRDIAG: cpu time 4.3347: real time 4.3380 MIXING: cpu time 0.0455: real time 0.0456 -------------------------------------------- LOOP: cpu time 34.8754: real time 34.9200 Broyden mixing: rms(total) = 0.69600E+00 rms(broyden)= 0.69589E+00 rms(prec ) = 0.82034E+00 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -23.11252673 --------------------------------------------------- free energy TOTEN = -23.11252673 eV energy without entropy = -23.11252673 ----------------------------------------- Iteration 1( 3) --------------------------------------- POT+DIJ: cpu time 3.8299: real time 3.8333 HAMIL1: cpu time 5.7943: real time 5.8022 LRDIAG: cpu time 3.5938: real time 3.5969 LRDIIS: cpu time 15.3447: real time 15.3771 LRDIAG: cpu time 3.9457: real time 3.9493 MIXING: cpu time 0.0311: real time 0.0312 -------------------------------------------- LOOP: cpu time 35.2798: real time 35.3340 Broyden mixing: rms(total) = 0.41104E+00 rms(broyden)= 0.41104E+00 rms(prec ) = 0.47822E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3594 2.3594 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.43816500 -V(xc)+E(xc) XCENC = 0.25239600 PAW double counting = 1.95242416 -1.95026263 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.27995240 --------------------------------------------------- free energy TOTEN = -22.46355987 eV energy without entropy = -22.46355987 ----------------------------------------- Iteration 1( 4) --------------------------------------- POT+DIJ: cpu time 4.1105: real time 4.1174 HAMIL1: cpu time 8.6017: real time 8.6152 LRDIAG: cpu time 4.3079: real time 4.3213 LRDIIS: cpu time 14.5384: real time 14.5589 LRDIAG: cpu time 3.3701: real time 3.3714 MIXING: cpu time 0.0525: real time 0.0526 -------------------------------------------- LOOP: cpu time 37.8390: real time 37.8958 Broyden mixing: rms(total) = 0.64011E-01 rms(broyden)= 0.64009E-01 rms(prec ) = 0.72726E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.2194 2.0629 2.3759 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.33011896 -V(xc)+E(xc) XCENC = 1.41782817 PAW double counting = 10.45607118 -10.44273169 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.47369332 --------------------------------------------------- free energy TOTEN = -22.37264462 eV energy without entropy = -22.37264462 ----------------------------------------- Iteration 1( 5) --------------------------------------- POT+DIJ: cpu time 4.5483: real time 4.5545 HAMIL1: cpu time 8.6828: real time 8.7006 LRDIAG: cpu time 5.2106: real time 5.2151 LRDIIS: cpu time 15.2941: real time 15.3151 LRDIAG: cpu time 4.1939: real time 4.1954 MIXING: cpu time 0.0691: real time 0.0691 -------------------------------------------- LOOP: cpu time 41.8899: real time 41.9421 Broyden mixing: rms(total) = 0.76571E-02 rms(broyden)= 0.76560E-02 rms(prec ) = 0.83689E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0208 1.5003 2.4726 2.0894 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.40504934 -V(xc)+E(xc) XCENC = 1.54836797 PAW double counting = 10.36374003 -10.34824525 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.56730000 --------------------------------------------------- free energy TOTEN = -22.40848659 eV energy without entropy = -22.40848659 ----------------------------------------- Iteration 1( 6) --------------------------------------- POT+DIJ: cpu time 4.2373: real time 4.2513 HAMIL1: cpu time 6.7752: real time 6.7857 LRDIAG: cpu time 3.7070: real time 3.7102 LRDIIS: cpu time 15.0320: real time 15.0552 LRDIAG: cpu time 3.5935: real time 3.5937 MIXING: cpu time 0.0610: real time 0.0611 -------------------------------------------- LOOP: cpu time 37.4024: real time 37.4683 Broyden mixing: rms(total) = 0.37261E-02 rms(broyden)= 0.37258E-02 rms(prec ) = 0.39992E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1188 1.0566 3.0484 1.8655 2.5046 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41819991 -V(xc)+E(xc) XCENC = 1.56236632 PAW double counting = 10.16198107 -10.14652685 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.57319816 --------------------------------------------------- free energy TOTEN = -22.41357753 eV energy without entropy = -22.41357753 ----------------------------------------- Iteration 1( 7) --------------------------------------- POT+DIJ: cpu time 4.6730: real time 4.6821 HAMIL1: cpu time 7.7686: real time 7.7802 LRDIAG: cpu time 2.9067: real time 2.9087 LRDIIS: cpu time 16.4360: real time 16.4669 LRDIAG: cpu time 3.3878: real time 3.3906 MIXING: cpu time 0.0622: real time 0.0622 -------------------------------------------- LOOP: cpu time 38.1465: real time 38.2055 Broyden mixing: rms(total) = 0.77612E-03 rms(broyden)= 0.77601E-03 rms(prec ) = 0.91289E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8655 2.8417 2.4394 1.9703 1.1535 0.9226 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42141950 -V(xc)+E(xc) XCENC = 1.56875533 PAW double counting = 9.95885187 -9.94349234 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.57972508 --------------------------------------------------- free energy TOTEN = -22.41702972 eV energy without entropy = -22.41702972 ----------------------------------------- Iteration 1( 8) --------------------------------------- POT+DIJ: cpu time 4.1178: real time 4.1242 HAMIL1: cpu time 6.4151: real time 6.4259 LRDIAG: cpu time 3.6285: real time 3.6320 LRDIIS: cpu time 15.8000: real time 15.8323 LRDIAG: cpu time 4.1253: real time 4.1293 MIXING: cpu time 0.0379: real time 0.0380 -------------------------------------------- LOOP: cpu time 37.2385: real time 37.2979 Broyden mixing: rms(total) = 0.20061E-03 rms(broyden)= 0.20057E-03 rms(prec ) = 0.23411E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8871 2.9053 2.4519 2.0060 2.0060 0.9767 0.9767 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42408162 -V(xc)+E(xc) XCENC = 1.56945213 PAW double counting = 9.98473752 -9.96936916 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.57760481 --------------------------------------------------- free energy TOTEN = -22.41686595 eV energy without entropy = -22.41686595 ----------------------------------------- Iteration 1( 9) --------------------------------------- POT+DIJ: cpu time 3.8656: real time 3.8720 HAMIL1: cpu time 6.9354: real time 6.9469 LRDIAG: cpu time 4.2178: real time 4.2209 LRDIIS: cpu time 17.0717: real time 17.1033 LRDIAG: cpu time 2.4732: real time 2.4743 MIXING: cpu time 0.0622: real time 0.0624 -------------------------------------------- LOOP: cpu time 37.5002: real time 37.5564 Broyden mixing: rms(total) = 0.44253E-04 rms(broyden)= 0.44243E-04 rms(prec ) = 0.49917E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8209 2.8878 2.4991 2.2978 1.9027 1.2087 1.0203 0.9295 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42369287 -V(xc)+E(xc) XCENC = 1.56943409 PAW double counting = 9.98711396 -9.97173584 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.57804753 --------------------------------------------------- free energy TOTEN = -22.41692819 eV energy without entropy = -22.41692819 ----------------------------------------- Iteration 1( 10) --------------------------------------- POT+DIJ: cpu time 4.0440: real time 4.0489 HAMIL1: cpu time 6.9315: real time 6.9430 LRDIAG: cpu time 4.6927: real time 4.7077 LRDIIS: cpu time 16.6095: real time 16.6412 LRDIAG: cpu time 3.8951: real time 3.8981 MIXING: cpu time 0.0838: real time 0.0840 -------------------------------------------- LOOP: cpu time 39.6555: real time 39.7246 Broyden mixing: rms(total) = 0.21227E-04 rms(broyden)= 0.21226E-04 rms(prec ) = 0.23126E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8666 2.9267 2.6949 2.4485 2.1045 1.8503 1.0036 0.9522 0.9522 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42369250 -V(xc)+E(xc) XCENC = 1.56940942 PAW double counting = 9.98702015 -9.97164287 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.57802840 --------------------------------------------------- free energy TOTEN = -22.41693419 eV energy without entropy = -22.41693419 ----------------------------------------- Iteration 1( 11) --------------------------------------- POT+DIJ: cpu time 5.0057: real time 5.0123 HAMIL1: cpu time 6.7693: real time 6.7875 LRDIAG: cpu time 3.6708: real time 3.6762 LRDIIS: cpu time 17.2403: real time 17.2702 LRDIAG: cpu time 5.0495: real time 5.0506 MIXING: cpu time 0.1097: real time 0.1098 -------------------------------------------- LOOP: cpu time 40.8846: real time 40.9567 Broyden mixing: rms(total) = 0.62451E-05 rms(broyden)= 0.62445E-05 rms(prec ) = 0.75278E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7781 2.9224 2.7562 2.4504 2.1309 1.8974 1.0274 1.0274 0.9531 0.8378 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42367287 -V(xc)+E(xc) XCENC = 1.56941489 PAW double counting = 9.98814229 -9.97276371 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.57805777 --------------------------------------------------- free energy TOTEN = -22.41693716 eV energy without entropy = -22.41693716 ----------------------------------------- Iteration 1( 12) --------------------------------------- POT+DIJ: cpu time 4.9007: real time 4.9062 HAMIL1: cpu time 7.5658: real time 7.5814 LRDIAG: cpu time 2.7550: real time 2.7576 LRDIIS: cpu time 17.9668: real time 18.0070 LRDIAG: cpu time 3.3688: real time 3.3730 MIXING: cpu time 0.0669: real time 0.0671 -------------------------------------------- LOOP: cpu time 39.5820: real time 39.6541 Broyden mixing: rms(total) = 0.17426E-05 rms(broyden)= 0.17423E-05 rms(prec ) = 0.19759E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7143 2.9309 2.7288 2.4496 2.1372 1.8910 1.1386 1.1386 0.9104 0.9104 0.9078 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42368024 -V(xc)+E(xc) XCENC = 1.56941530 PAW double counting = 9.98814224 -9.97276384 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.57805049 --------------------------------------------------- free energy TOTEN = -22.41693704 eV energy without entropy = -22.41693704 ----------------------------------------- Iteration 1( 13) --------------------------------------- POT+DIJ: cpu time 4.1665: real time 4.1751 HAMIL1: cpu time 6.7223: real time 6.7335 LRDIAG: cpu time 3.6411: real time 3.6457 LRDIIS: cpu time 18.4389: real time 18.4753 LRDIAG: cpu time 4.0726: real time 4.0769 MIXING: cpu time 0.0445: real time 0.0446 -------------------------------------------- LOOP: cpu time 41.5926: real time 41.6626 Broyden mixing: rms(total) = 0.12208E-05 rms(broyden)= 0.12207E-05 rms(prec ) = 0.13980E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6671 2.9444 2.7361 2.4510 2.1700 1.8824 1.5974 1.0847 0.9625 0.9625 0.9143 0.6328 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42368213 -V(xc)+E(xc) XCENC = 1.56941612 PAW double counting = 9.98812607 -9.97274771 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.57804973 --------------------------------------------------- free energy TOTEN = -22.41693738 eV energy without entropy = -22.41693738 ----------------------------------------- Iteration 1( 14) --------------------------------------- POT+DIJ: cpu time 3.8504: real time 3.8570 HAMIL1: cpu time 8.0025: real time 8.0173 LRDIAG: cpu time 3.9401: real time 3.9450 LRDIIS: cpu time 19.4301: real time 19.4755 LRDIAG: cpu time 3.2919: real time 3.2942 MIXING: cpu time 0.0506: real time 0.0508 -------------------------------------------- LOOP: cpu time 41.4179: real time 41.4958 Broyden mixing: rms(total) = 0.61315E-06 rms(broyden)= 0.61306E-06 rms(prec ) = 0.67200E-06 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6099 2.9459 2.7395 2.4555 2.1973 1.8607 1.7255 1.1514 0.9921 0.9921 0.9278 0.6655 0.6655 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42368325 -V(xc)+E(xc) XCENC = 1.56941629 PAW double counting = 9.98813241 -9.97275406 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.57804864 --------------------------------------------------- free energy TOTEN = -22.41693725 eV energy without entropy = -22.41693725 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 1 : 44.434 0.000 -0.000 dielectric tensor component 1 : 7.019 0.000 -0.000 -------------------------------------------------------------------------------------------------------- FORLOC: cpu time 0.0262: real time 0.0261 FORNL : cpu time 5.8524: real time 5.8535 STRESS: cpu time 13.5875: real time 13.6141 FORCOR: cpu time 0.0413: real time 0.0414 OFIELD: cpu time 0.0062: real time 0.0062 FORLOC: cpu time 0.0263: real time 0.0263 FORNL : cpu time 5.8620: real time 5.8645 STRESS: cpu time 13.5255: real time 13.5553 FORCOR: cpu time 0.0391: real time 0.0392 OFIELD: cpu time 0.0093: real time 0.0093 FORNLD: cpu time 1020.5038: real time 1023.0478 PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst) ----------------------------------------------------------------------------- -0.00071 0.00042 48.58749 ( -0.00003 -0.00001 1.91306) 0.00040 -0.00033 -0.00141 ( -0.00001 -0.00002 -0.00000) 48.58743 -0.00144 0.00041 ( 1.91306 -0.00000 -0.00002) PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2) ----------------------------------------------------------------------------- -0.00001 0.00000 0.58274 0.00000 -0.00000 -0.00002 0.58274 -0.00002 0.00000 POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic) ----------------------------------------------------------------------------------------- 1.54402 0.89144 2.50685 2.68529 0.00005 0.00009 ( 0.21271 4.00000) 1.54402 4.45720 7.56175 2.68531 0.00002 0.00003 ( 0.21271 4.00000) 0.00000 0.00000 0.01850 2.66559 0.00001 -0.00007 ( 0.21301 4.00000) 0.00000 0.00000 5.07336 2.66580 -0.00000 -0.00004 ( 0.21301 4.00000) 0.00000 3.56577 2.50685 2.68532 0.00001 0.00004 ( 0.21271 4.00000) 0.00000 1.78288 7.56175 2.68535 0.00003 0.00003 ( 0.21271 4.00000) 1.54402 2.67433 0.01850 2.66559 -0.00001 0.00002 ( 0.21301 4.00000) 1.54402 2.67433 5.07336 2.66570 -0.00005 0.00003 ( 0.21301 4.00000) 1.54402 6.24010 2.50685 2.68529 -0.00001 0.00011 ( 0.21271 4.00000) 1.54402 9.80585 7.56175 2.68535 -0.00000 -0.00006 ( 0.21271 4.00000) 0.00000 5.34865 0.01850 2.66563 -0.00003 0.00005 ( 0.21301 4.00000) 0.00000 5.34865 5.07336 2.66576 0.00001 0.00002 ( 0.21301 4.00000) 0.00000 8.91442 2.50685 2.68530 0.00000 0.00007 ( 0.21271 4.00000) 0.00000 7.13153 7.56175 2.68534 0.00005 -0.00001 ( 0.21271 4.00000) 1.54402 8.02298 0.01850 2.66560 -0.00006 0.00008 ( 0.21301 4.00000) 1.54402 8.02298 5.07336 2.66571 -0.00009 0.00000 ( 0.21301 4.00000) 4.63208 0.89144 2.50685 2.68530 0.00003 0.00006 ( 0.21271 4.00000) 4.63208 4.45720 7.56175 2.68531 0.00002 0.00003 ( 0.21271 4.00000) 3.08805 0.00000 0.01850 2.66571 0.00004 0.00002 ( 0.21301 4.00000) 3.08805 0.00000 5.07336 2.66558 -0.00003 -0.00003 ( 0.21301 4.00000) 3.08805 3.56577 2.50685 2.68536 0.00001 0.00004 ( 0.21271 4.00000) 3.08805 1.78288 7.56175 2.68532 -0.00000 -0.00009 ( 0.21271 4.00000) 4.63208 2.67433 0.01850 2.66571 0.00001 0.00007 ( 0.21301 4.00000) 4.63208 2.67433 5.07336 2.66564 0.00006 0.00004 ( 0.21301 4.00000) 4.63208 6.24010 2.50685 2.68521 -0.00004 0.00002 ( 0.21271 4.00000) 4.63208 9.80585 7.56175 2.68531 -0.00001 -0.00001 ( 0.21271 4.00000) 3.08805 5.34865 0.01850 2.66570 -0.00006 0.00013 ( 0.21301 4.00000) 3.08805 5.34865 5.07336 2.66567 -0.00003 -0.00001 ( 0.21301 4.00000) 3.08805 8.91442 2.50685 2.68525 -0.00000 0.00011 ( 0.21271 4.00000) 3.08805 7.13153 7.56175 2.68529 0.00000 -0.00004 ( 0.21271 4.00000) 4.63208 8.02298 0.01850 2.66567 0.00004 -0.00004 ( 0.21301 4.00000) 4.63208 8.02298 5.07336 2.66564 0.00004 -0.00006 ( 0.21301 4.00000) 7.72012 0.89144 2.50685 2.68531 0.00003 0.00003 ( 0.21271 4.00000) 7.72012 4.45720 7.56175 2.68526 0.00004 -0.00005 ( 0.21271 4.00000) 6.17610 0.00000 0.01850 2.66566 -0.00003 0.00001 ( 0.21301 4.00000) 6.17610 0.00000 5.07336 2.66575 0.00002 0.00001 ( 0.21301 4.00000) 6.17610 3.56577 2.50685 2.68534 -0.00003 0.00006 ( 0.21271 4.00000) 6.17610 1.78288 7.56175 2.68536 -0.00001 0.00000 ( 0.21271 4.00000) 7.72012 2.67433 0.01850 2.66566 -0.00008 0.00012 ( 0.21301 4.00000) 7.72012 2.67433 5.07336 2.66573 0.00000 -0.00005 ( 0.21301 4.00000) 7.72012 6.24010 2.50685 2.68525 0.00002 0.00011 ( 0.21271 4.00000) 7.72012 9.80585 7.56175 2.68531 -0.00004 -0.00004 ( 0.21271 4.00000) 6.17610 5.34865 0.01850 2.66568 -0.00008 -0.00003 ( 0.21301 4.00000) 6.17610 5.34865 5.07336 2.66578 0.00002 -0.00001 ( 0.21301 4.00000) 6.17610 8.91442 2.50685 2.68527 0.00002 0.00009 ( 0.21271 4.00000) 6.17610 7.13153 7.56175 2.68536 0.00004 -0.00004 ( 0.21271 4.00000) 7.72012 8.02298 0.01850 2.66565 0.00001 0.00002 ( 0.21301 4.00000) 7.72012 8.02298 5.07336 2.66567 -0.00012 0.00000 ( 0.21301 4.00000) 10.80818 0.89144 2.50685 2.68524 0.00006 0.00003 ( 0.21271 4.00000) 10.80818 4.45720 7.56175 2.68529 0.00001 -0.00001 ( 0.21271 4.00000) 9.26415 0.00000 0.01850 2.66570 0.00001 0.00007 ( 0.21301 4.00000) 9.26415 0.00000 5.07336 2.66568 -0.00003 -0.00002 ( 0.21301 4.00000) 9.26415 3.56577 2.50685 2.68531 0.00004 0.00002 ( 0.21271 4.00000) 9.26415 1.78288 7.56175 2.68525 -0.00002 -0.00005 ( 0.21271 4.00000) 10.80818 2.67433 0.01850 2.66566 0.00005 0.00003 ( 0.21301 4.00000) 10.80818 2.67433 5.07336 2.66570 0.00003 -0.00006 ( 0.21301 4.00000) 10.80818 6.24010 2.50685 2.68529 -0.00000 0.00001 ( 0.21271 4.00000) 10.80818 9.80585 7.56175 2.68530 -0.00005 0.00003 ( 0.21271 4.00000) 9.26415 5.34865 0.01850 2.66570 0.00001 0.00008 ( 0.21301 4.00000) 9.26415 5.34865 5.07336 2.66570 -0.00005 -0.00007 ( 0.21301 4.00000) 9.26415 8.91442 2.50685 2.68532 0.00004 0.00006 ( 0.21271 4.00000) 9.26415 7.13153 7.56175 2.68526 0.00000 -0.00009 ( 0.21271 4.00000) 10.80818 8.02298 0.01850 2.66568 0.00001 -0.00001 ( 0.21301 4.00000) 10.80818 8.02298 5.07336 2.66571 0.00000 -0.00004 ( 0.21301 4.00000) 1.54402 0.89144 4.42765 -2.69092 -0.00014 0.00012 ( -0.08858 4.00000) 1.54402 4.45721 9.48255 -2.69127 -0.00007 -0.00008 ( -0.08858 4.00000) 0.00000 0.00000 1.89254 -2.65668 0.00006 0.00001 ( -0.09073 4.00000) 0.00000 0.00000 6.94744 -2.65645 -0.00015 0.00003 ( -0.09073 4.00000) 0.00000 3.56576 4.42765 -2.69088 -0.00006 0.00009 ( -0.08858 4.00000) 0.00000 1.78289 9.48255 -2.69118 -0.00014 0.00000 ( -0.08858 4.00000) 1.54402 2.67433 1.89254 -2.65661 -0.00001 0.00007 ( -0.09073 4.00000) 1.54402 2.67433 6.94744 -2.65640 -0.00015 -0.00002 ( -0.09073 4.00000) 1.54402 6.24009 4.42765 -2.69096 0.00018 0.00009 ( -0.08858 4.00000) 1.54402 9.80586 9.48255 -2.69120 -0.00005 -0.00006 ( -0.08858 4.00000) 0.00000 5.34865 1.89254 -2.65667 0.00011 0.00005 ( -0.09073 4.00000) 0.00000 5.34865 6.94744 -2.65634 -0.00007 0.00005 ( -0.09073 4.00000) 0.00000 8.91441 4.42765 -2.69092 -0.00018 0.00006 ( -0.08858 4.00000) 0.00000 7.13154 9.48255 -2.69117 0.00001 0.00004 ( -0.08858 4.00000) 1.54402 8.02298 1.89254 -2.65664 0.00006 0.00014 ( -0.09073 4.00000) 1.54402 8.02298 6.94744 -2.65637 -0.00012 0.00003 ( -0.09073 4.00000) 4.63208 0.89144 4.42765 -2.69095 0.00004 -0.00010 ( -0.08858 4.00000) 4.63208 4.45721 9.48255 -2.69121 -0.00005 0.00004 ( -0.08858 4.00000) 3.08805 0.00000 1.89254 -2.65658 -0.00006 0.00016 ( -0.09073 4.00000) 3.08805 0.00000 6.94744 -2.65647 0.00012 -0.00003 ( -0.09073 4.00000) 3.08805 3.56576 4.42765 -2.69093 0.00020 0.00002 ( -0.08858 4.00000) 3.08805 1.78289 9.48255 -2.69122 -0.00014 0.00009 ( -0.08858 4.00000) 4.63208 2.67433 1.89254 -2.65669 -0.00002 0.00006 ( -0.09073 4.00000) 4.63208 2.67433 6.94744 -2.65653 0.00005 -0.00003 ( -0.09073 4.00000) 4.63208 6.24009 4.42765 -2.69107 0.00012 0.00005 ( -0.08858 4.00000) 4.63208 9.80586 9.48255 -2.69124 -0.00007 0.00013 ( -0.08858 4.00000) 3.08805 5.34865 1.89254 -2.65663 -0.00013 0.00004 ( -0.09073 4.00000) 3.08805 5.34865 6.94744 -2.65646 0.00010 0.00005 ( -0.09073 4.00000) 3.08805 8.91441 4.42765 -2.69088 0.00010 0.00003 ( -0.08858 4.00000) 3.08805 7.13154 9.48255 -2.69118 0.00004 -0.00003 ( -0.08858 4.00000) 4.63208 8.02298 1.89254 -2.65663 0.00004 0.00002 ( -0.09073 4.00000) 4.63208 8.02298 6.94744 -2.65643 0.00006 0.00008 ( -0.09073 4.00000) 7.72012 0.89144 4.42765 -2.69092 -0.00005 0.00006 ( -0.08858 4.00000) 7.72012 4.45721 9.48255 -2.69127 0.00009 -0.00006 ( -0.08858 4.00000) 6.17610 0.00000 1.89254 -2.65665 0.00009 0.00004 ( -0.09073 4.00000) 6.17610 0.00000 6.94744 -2.65644 -0.00008 0.00008 ( -0.09073 4.00000) 6.17610 3.56576 4.42765 -2.69084 -0.00009 0.00000 ( -0.08858 4.00000) 6.17610 1.78289 9.48255 -2.69118 -0.00003 0.00001 ( -0.08858 4.00000) 7.72012 2.67433 1.89254 -2.65670 0.00006 -0.00004 ( -0.09073 4.00000) 7.72012 2.67433 6.94744 -2.65644 -0.00011 -0.00004 ( -0.09073 4.00000) 7.72012 6.24009 4.42765 -2.69101 0.00007 0.00010 ( -0.08858 4.00000) 7.72012 9.80586 9.48255 -2.69123 -0.00016 0.00004 ( -0.08858 4.00000) 6.17610 5.34865 1.89254 -2.65661 0.00003 0.00011 ( -0.09073 4.00000) 6.17610 5.34865 6.94744 -2.65631 -0.00007 -0.00001 ( -0.09073 4.00000) 6.17610 8.91441 4.42765 -2.69084 -0.00020 0.00009 ( -0.08858 4.00000) 6.17610 7.13154 9.48255 -2.69119 0.00003 0.00001 ( -0.08858 4.00000) 7.72012 8.02298 1.89254 -2.65657 0.00001 0.00009 ( -0.09073 4.00000) 7.72012 8.02298 6.94744 -2.65632 -0.00003 0.00007 ( -0.09073 4.00000) 10.80818 0.89144 4.42765 -2.69090 0.00005 -0.00011 ( -0.08858 4.00000) 10.80818 4.45721 9.48255 -2.69131 -0.00018 0.00016 ( -0.08858 4.00000) 9.26415 0.00000 1.89254 -2.65662 0.00003 0.00010 ( -0.09073 4.00000) 9.26415 0.00000 6.94744 -2.65648 0.00016 0.00002 ( -0.09073 4.00000) 9.26415 3.56576 4.42765 -2.69095 0.00011 -0.00011 ( -0.08858 4.00000) 9.26415 1.78289 9.48255 -2.69126 -0.00006 0.00007 ( -0.08858 4.00000) 10.80818 2.67433 1.89254 -2.65663 -0.00010 0.00003 ( -0.09073 4.00000) 10.80818 2.67433 6.94744 -2.65648 0.00008 0.00011 ( -0.09073 4.00000) 10.80818 6.24009 4.42765 -2.69094 0.00010 0.00001 ( -0.08858 4.00000) 10.80818 9.80586 9.48255 -2.69115 -0.00005 -0.00005 ( -0.08858 4.00000) 9.26415 5.34865 1.89254 -2.65653 -0.00017 0.00004 ( -0.09073 4.00000) 9.26415 5.34865 6.94744 -2.65641 0.00000 0.00002 ( -0.09073 4.00000) 9.26415 8.91441 4.42765 -2.69078 0.00009 -0.00002 ( -0.08858 4.00000) 9.26415 7.13154 9.48255 -2.69116 -0.00018 0.00002 ( -0.08858 4.00000) 10.80818 8.02298 1.89254 -2.65674 0.00003 0.00001 ( -0.09073 4.00000) 10.80818 8.02298 6.94744 -2.65642 0.00011 -0.00001 ( -0.09073 4.00000) ----------------------------------------------------------------------------------------- total drift (improves with k-points): 0.10832 -0.00081 0.00286 -------------------------------------------------------------------------------------------------------- Linear response to external field, progress : Direction: 2 ----------------------------------------- Iteration 2( 1) --------------------------------------- POT+DIJ: cpu time 6.4536: real time 6.4784 HAMIL1: cpu time 8.6692: real time 8.6980 LRDIAG: cpu time 4.7680: real time 4.7748 LRDIIS: cpu time 17.3419: real time 17.3685 LRDIAG: cpu time 6.0269: real time 6.0336 -------------------------------------------- LOOP: cpu time 43.2600: real time 43.3536 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 = -22.50474973 --------------------------------------------------- free energy TOTEN = -22.50474973 eV energy without entropy = -22.50474973 ----------------------------------------- Iteration 2( 2) --------------------------------------- POT+DIJ: cpu time 4.5860: real time 4.5947 HAMIL1: cpu time 6.5391: real time 6.5532 LRDIAG: cpu time 4.0232: real time 4.0286 LRDIIS: cpu time 15.0314: real time 15.0566 LRDIAG: cpu time 5.9221: real time 5.9305 MIXING: cpu time 0.0748: real time 0.0751 -------------------------------------------- LOOP: cpu time 40.0849: real time 40.1547 Broyden mixing: rms(total) = 0.69594E+00 rms(broyden)= 0.69564E+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 = -23.09814434 --------------------------------------------------- free energy TOTEN = -23.09814434 eV energy without entropy = -23.09814434 ----------------------------------------- Iteration 2( 3) --------------------------------------- POT+DIJ: cpu time 5.7340: real time 5.7441 HAMIL1: cpu time 7.3478: real time 7.3633 LRDIAG: cpu time 4.5440: real time 4.5491 LRDIIS: cpu time 15.1303: real time 15.1599 LRDIAG: cpu time 2.7428: real time 2.7442 MIXING: cpu time 0.0697: real time 0.0698 -------------------------------------------- LOOP: cpu time 38.8334: real time 38.8980 Broyden mixing: rms(total) = 0.41088E+00 rms(broyden)= 0.41086E+00 rms(prec ) = 0.47804E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3593 2.3593 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.43812952 -V(xc)+E(xc) XCENC = 0.25264153 PAW double counting = 1.95227325 -1.95011106 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.26536237 --------------------------------------------------- free energy TOTEN = -22.44868818 eV energy without entropy = -22.44868818 ----------------------------------------- Iteration 2( 4) --------------------------------------- POT+DIJ: cpu time 4.5592: real time 4.5694 HAMIL1: cpu time 7.5849: real time 7.5997 LRDIAG: cpu time 4.5946: real time 4.5974 LRDIIS: cpu time 16.0599: real time 16.0896 LRDIAG: cpu time 4.0758: real time 4.0773 MIXING: cpu time 0.0566: real time 0.0566 -------------------------------------------- LOOP: cpu time 38.9347: real time 38.9942 Broyden mixing: rms(total) = 0.63951E-01 rms(broyden)= 0.63945E-01 rms(prec ) = 0.72646E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.2191 2.0583 2.3798 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.32931688 -V(xc)+E(xc) XCENC = 1.41739114 PAW double counting = 10.45911819 -10.44577447 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.45975291 --------------------------------------------------- free energy TOTEN = -22.35833493 eV energy without entropy = -22.35833493 ----------------------------------------- Iteration 2( 5) --------------------------------------- POT+DIJ: cpu time 4.8133: real time 4.8207 HAMIL1: cpu time 8.8108: real time 8.8299 LRDIAG: cpu time 4.2400: real time 4.2453 LRDIIS: cpu time 15.1758: real time 15.2071 LRDIAG: cpu time 3.6992: real time 3.7049 MIXING: cpu time 0.0565: real time 0.0566 -------------------------------------------- LOOP: cpu time 40.0803: real time 40.1530 Broyden mixing: rms(total) = 0.76735E-02 rms(broyden)= 0.76716E-02 rms(prec ) = 0.83831E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0136 1.4781 2.4665 2.0961 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.40528824 -V(xc)+E(xc) XCENC = 1.54840702 PAW double counting = 10.36636179 -10.35086216 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.55266656 --------------------------------------------------- free energy TOTEN = -22.39404815 eV energy without entropy = -22.39404815 ----------------------------------------- Iteration 2( 6) --------------------------------------- POT+DIJ: cpu time 4.1752: real time 4.1815 HAMIL1: cpu time 8.2756: real time 8.2890 LRDIAG: cpu time 4.7903: real time 4.7968 LRDIIS: cpu time 16.5254: real time 16.5530 LRDIAG: cpu time 3.9401: real time 3.9420 MIXING: cpu time 0.0643: real time 0.0644 -------------------------------------------- LOOP: cpu time 41.6512: real time 41.7096 Broyden mixing: rms(total) = 0.37364E-02 rms(broyden)= 0.37358E-02 rms(prec ) = 0.40154E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1033 1.0483 2.9957 1.8620 2.5072 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41751389 -V(xc)+E(xc) XCENC = 1.56188468 PAW double counting = 10.16172228 -10.14626893 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.55889457 --------------------------------------------------- free energy TOTEN = -22.39907043 eV energy without entropy = -22.39907043 ----------------------------------------- Iteration 2( 7) --------------------------------------- POT+DIJ: cpu time 4.4402: real time 4.4481 HAMIL1: cpu time 5.9081: real time 5.9218 LRDIAG: cpu time 4.0333: real time 4.0382 LRDIIS: cpu time 15.7885: real time 15.8212 LRDIAG: cpu time 4.3374: real time 4.3426 MIXING: cpu time 0.0964: real time 0.0965 -------------------------------------------- LOOP: cpu time 38.6589: real time 38.7270 Broyden mixing: rms(total) = 0.74925E-03 rms(broyden)= 0.74901E-03 rms(prec ) = 0.89071E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8662 2.8177 2.4307 1.9787 0.9459 1.1579 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42094295 -V(xc)+E(xc) XCENC = 1.56834825 PAW double counting = 9.96032736 -9.94496995 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.56526877 --------------------------------------------------- free energy TOTEN = -22.40250606 eV energy without entropy = -22.40250606 ----------------------------------------- Iteration 2( 8) --------------------------------------- POT+DIJ: cpu time 5.8981: real time 5.9011 HAMIL1: cpu time 7.3984: real time 7.4063 LRDIAG: cpu time 4.5836: real time 4.5867 LRDIIS: cpu time 16.4845: real time 16.4978 LRDIAG: cpu time 3.6703: real time 3.6730 MIXING: cpu time 0.0633: real time 0.0636 -------------------------------------------- LOOP: cpu time 41.3596: real time 41.3929 Broyden mixing: rms(total) = 0.21330E-03 rms(broyden)= 0.21319E-03 rms(prec ) = 0.24902E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8566 2.9031 2.4567 1.9100 1.9100 0.9798 0.9798 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42372199 -V(xc)+E(xc) XCENC = 1.56916086 PAW double counting = 9.98409995 -9.96873429 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.56319143 --------------------------------------------------- free energy TOTEN = -22.40238690 eV energy without entropy = -22.40238690 ----------------------------------------- Iteration 2( 9) --------------------------------------- POT+DIJ: cpu time 4.5366: real time 4.5462 HAMIL1: cpu time 7.6399: real time 7.6484 LRDIAG: cpu time 4.4735: real time 4.4751 LRDIIS: cpu time 16.3923: real time 16.4147 LRDIAG: cpu time 3.8209: real time 3.8232 MIXING: cpu time 0.1021: real time 0.1022 -------------------------------------------- LOOP: cpu time 41.2132: real time 41.2635 Broyden mixing: rms(total) = 0.57286E-04 rms(broyden)= 0.57265E-04 rms(prec ) = 0.62453E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8172 2.8853 2.4954 2.2973 1.9075 1.1804 1.0287 0.9257 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42329028 -V(xc)+E(xc) XCENC = 1.56914009 PAW double counting = 9.98393724 -9.96856393 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.56368452 --------------------------------------------------- free energy TOTEN = -22.40246141 eV energy without entropy = -22.40246141 ----------------------------------------- Iteration 2( 10) --------------------------------------- POT+DIJ: cpu time 5.5576: real time 5.5647 HAMIL1: cpu time 6.9961: real time 7.0066 LRDIAG: cpu time 3.6495: real time 3.6534 LRDIIS: cpu time 16.5532: real time 16.5805 LRDIAG: cpu time 3.9567: real time 3.9585 MIXING: cpu time 0.0768: real time 0.0769 -------------------------------------------- LOOP: cpu time 38.6376: real time 38.6894 Broyden mixing: rms(total) = 0.20876E-04 rms(broyden)= 0.20872E-04 rms(prec ) = 0.22898E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8194 2.9037 2.4903 2.4903 2.0285 1.6509 1.0726 0.9595 0.9595 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42330439 -V(xc)+E(xc) XCENC = 1.56912357 PAW double counting = 9.98521752 -9.96984318 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.56365965 --------------------------------------------------- free energy TOTEN = -22.40246613 eV energy without entropy = -22.40246613 ----------------------------------------- Iteration 2( 11) --------------------------------------- POT+DIJ: cpu time 5.1142: real time 5.1215 HAMIL1: cpu time 7.7128: real time 7.7283 LRDIAG: cpu time 3.8977: real time 3.9021 LRDIIS: cpu time 17.2235: real time 17.2487 LRDIAG: cpu time 3.7586: real time 3.7613 MIXING: cpu time 0.0704: real time 0.0704 -------------------------------------------- LOOP: cpu time 41.0148: real time 41.0734 Broyden mixing: rms(total) = 0.86248E-05 rms(broyden)= 0.86236E-05 rms(prec ) = 0.10271E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7883 2.9233 2.7303 2.4522 2.0949 1.8841 1.1504 1.0287 0.9675 0.8632 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42328809 -V(xc)+E(xc) XCENC = 1.56913228 PAW double counting = 9.98622820 -9.97085258 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.56368899 --------------------------------------------------- free energy TOTEN = -22.40246918 eV energy without entropy = -22.40246918 ----------------------------------------- Iteration 2( 12) --------------------------------------- POT+DIJ: cpu time 4.4163: real time 4.4231 HAMIL1: cpu time 7.2944: real time 7.3083 LRDIAG: cpu time 3.9916: real time 3.9948 LRDIIS: cpu time 19.3458: real time 19.3715 LRDIAG: cpu time 4.1034: real time 4.1033 MIXING: cpu time 0.0527: real time 0.0528 -------------------------------------------- LOOP: cpu time 42.5788: real time 42.6291 Broyden mixing: rms(total) = 0.18528E-05 rms(broyden)= 0.18518E-05 rms(prec ) = 0.20984E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7217 2.9232 2.7029 2.4396 2.1556 1.8844 1.1494 1.1494 0.9510 0.9308 0.9308 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42329263 -V(xc)+E(xc) XCENC = 1.56913020 PAW double counting = 9.98625502 -9.97087964 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.56368279 --------------------------------------------------- free energy TOTEN = -22.40246984 eV energy without entropy = -22.40246984 ----------------------------------------- Iteration 2( 13) --------------------------------------- POT+DIJ: cpu time 5.1561: real time 5.1608 HAMIL1: cpu time 7.8461: real time 7.8570 LRDIAG: cpu time 4.0440: real time 4.0483 LRDIIS: cpu time 18.0351: real time 18.0647 LRDIAG: cpu time 3.6626: real time 3.6633 MIXING: cpu time 0.0814: real time 0.0815 -------------------------------------------- LOOP: cpu time 43.1574: real time 43.2109 Broyden mixing: rms(total) = 0.13454E-05 rms(broyden)= 0.13452E-05 rms(prec ) = 0.15631E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6740 2.9311 2.7136 2.4380 2.2154 1.8843 1.4507 1.1901 0.9795 0.9795 0.9402 0.6918 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42329344 -V(xc)+E(xc) XCENC = 1.56913034 PAW double counting = 9.98625051 -9.97087519 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.56368216 --------------------------------------------------- free energy TOTEN = -22.40246994 eV energy without entropy = -22.40246994 ----------------------------------------- Iteration 2( 14) --------------------------------------- POT+DIJ: cpu time 4.6216: real time 4.6261 HAMIL1: cpu time 7.2946: real time 7.3084 LRDIAG: cpu time 4.9761: real time 4.9814 LRDIIS: cpu time 19.6225: real time 19.6510 LRDIAG: cpu time 2.8693: real time 2.8692 MIXING: cpu time 0.0580: real time 0.0584 -------------------------------------------- LOOP: cpu time 42.7110: real time 42.7661 Broyden mixing: rms(total) = 0.68071E-06 rms(broyden)= 0.68058E-06 rms(prec ) = 0.75592E-06 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6159 2.9308 2.7203 2.4418 2.2402 1.8828 1.5947 1.2145 1.0061 1.0061 0.9405 0.7477 0.6650 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42329484 -V(xc)+E(xc) XCENC = 1.56913065 PAW double counting = 9.98625722 -9.97088192 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.56368108 --------------------------------------------------- free energy TOTEN = -22.40246998 eV energy without entropy = -22.40246998 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 2 : 0.000 44.406 -0.000 dielectric tensor component 2 : 0.000 7.015 -0.000 -------------------------------------------------------------------------------------------------------- FORLOC: cpu time 0.0220: real time 0.0220 FORNL : cpu time 5.8125: real time 5.8128 STRESS: cpu time 14.3389: real time 14.3526 FORCOR: cpu time 0.0360: real time 0.0361 OFIELD: cpu time 0.0123: real time 0.0123 FORLOC: cpu time 0.0161: real time 0.0161 FORNL : cpu time 5.8504: real time 5.8505 STRESS: cpu time 14.3054: real time 14.3186 FORCOR: cpu time 0.0383: real time 0.0384 OFIELD: cpu time 0.0093: real time 0.0092 FORNLD: cpu time 825.8607: real time 827.1195 PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst) ----------------------------------------------------------------------------- 0.00010 0.00012 0.00019 ( -0.00003 0.00000 -0.00000) 0.00013 0.00060 48.58210 ( 0.00000 -0.00001 1.91311) 0.00021 48.58212 0.00079 ( -0.00000 1.91311 -0.00001) PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2) ----------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.00000 0.00001 0.58267 0.00000 0.58267 0.00001 POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic) ----------------------------------------------------------------------------------------- 1.54402 0.89144 2.50685 0.00010 2.68545 -0.00003 ( 0.21271 4.00000) 1.54402 4.45720 7.56175 0.00007 2.68552 0.00001 ( 0.21271 4.00000) 0.00000 0.00000 0.01850 0.00006 2.66578 0.00006 ( 0.21301 4.00000) 0.00000 0.00000 5.07336 -0.00007 2.66582 -0.00015 ( 0.21301 4.00000) 0.00000 3.56577 2.50685 0.00007 2.68546 0.00004 ( 0.21271 4.00000) 0.00000 1.78288 7.56175 0.00002 2.68542 -0.00002 ( 0.21271 4.00000) 1.54402 2.67433 0.01850 0.00009 2.66585 -0.00001 ( 0.21301 4.00000) 1.54402 2.67433 5.07336 -0.00008 2.66595 -0.00007 ( 0.21301 4.00000) 1.54402 6.24010 2.50685 -0.00006 2.68546 0.00002 ( 0.21271 4.00000) 1.54402 9.80585 7.56175 0.00009 2.68548 0.00010 ( 0.21271 4.00000) 0.00000 5.34865 0.01850 0.00010 2.66583 -0.00002 ( 0.21301 4.00000) 0.00000 5.34865 5.07336 -0.00013 2.66591 -0.00012 ( 0.21301 4.00000) 0.00000 8.91442 2.50685 0.00007 2.68543 0.00004 ( 0.21271 4.00000) 0.00000 7.13153 7.56175 0.00003 2.68543 0.00003 ( 0.21271 4.00000) 1.54402 8.02298 0.01850 0.00002 2.66588 -0.00005 ( 0.21301 4.00000) 1.54402 8.02298 5.07336 -0.00005 2.66593 -0.00006 ( 0.21301 4.00000) 4.63208 0.89144 2.50685 -0.00002 2.68545 0.00009 ( 0.21271 4.00000) 4.63208 4.45720 7.56175 -0.00007 2.68542 0.00001 ( 0.21271 4.00000) 3.08805 0.00000 0.01850 -0.00007 2.66588 0.00005 ( 0.21301 4.00000) 3.08805 0.00000 5.07336 0.00009 2.66595 0.00003 ( 0.21301 4.00000) 3.08805 3.56577 2.50685 -0.00002 2.68546 0.00007 ( 0.21271 4.00000) 3.08805 1.78288 7.56175 -0.00003 2.68542 0.00004 ( 0.21271 4.00000) 4.63208 2.67433 0.01850 -0.00006 2.66582 0.00002 ( 0.21301 4.00000) 4.63208 2.67433 5.07336 -0.00009 2.66585 -0.00005 ( 0.21301 4.00000) 4.63208 6.24010 2.50685 -0.00002 2.68547 0.00004 ( 0.21271 4.00000) 4.63208 9.80585 7.56175 -0.00004 2.68549 -0.00001 ( 0.21271 4.00000) 3.08805 5.34865 0.01850 -0.00004 2.66582 0.00006 ( 0.21301 4.00000) 3.08805 5.34865 5.07336 0.00004 2.66582 0.00001 ( 0.21301 4.00000) 3.08805 8.91442 2.50685 -0.00002 2.68547 -0.00004 ( 0.21271 4.00000) 3.08805 7.13153 7.56175 0.00000 2.68546 0.00005 ( 0.21271 4.00000) 4.63208 8.02298 0.01850 -0.00006 2.66582 0.00000 ( 0.21301 4.00000) 4.63208 8.02298 5.07336 0.00004 2.66591 -0.00006 ( 0.21301 4.00000) 7.72012 0.89144 2.50685 -0.00006 2.68543 -0.00002 ( 0.21271 4.00000) 7.72012 4.45720 7.56175 0.00003 2.68547 0.00003 ( 0.21271 4.00000) 6.17610 0.00000 0.01850 -0.00001 2.66581 -0.00007 ( 0.21301 4.00000) 6.17610 0.00000 5.07336 -0.00017 2.66592 -0.00009 ( 0.21301 4.00000) 6.17610 3.56577 2.50685 -0.00003 2.68545 0.00008 ( 0.21271 4.00000) 6.17610 1.78288 7.56175 -0.00000 2.68540 -0.00002 ( 0.21271 4.00000) 7.72012 2.67433 0.01850 0.00001 2.66581 -0.00008 ( 0.21301 4.00000) 7.72012 2.67433 5.07336 -0.00007 2.66584 -0.00005 ( 0.21301 4.00000) 7.72012 6.24010 2.50685 0.00001 2.68546 -0.00002 ( 0.21271 4.00000) 7.72012 9.80585 7.56175 -0.00004 2.68548 0.00009 ( 0.21271 4.00000) 6.17610 5.34865 0.01850 0.00006 2.66573 -0.00001 ( 0.21301 4.00000) 6.17610 5.34865 5.07336 -0.00004 2.66587 -0.00015 ( 0.21301 4.00000) 6.17610 8.91442 2.50685 0.00005 2.68543 0.00000 ( 0.21271 4.00000) 6.17610 7.13153 7.56175 -0.00002 2.68546 0.00006 ( 0.21271 4.00000) 7.72012 8.02298 0.01850 0.00006 2.66582 -0.00003 ( 0.21301 4.00000) 7.72012 8.02298 5.07336 -0.00005 2.66593 -0.00003 ( 0.21301 4.00000) 10.80818 0.89144 2.50685 0.00002 2.68546 -0.00001 ( 0.21271 4.00000) 10.80818 4.45720 7.56175 -0.00004 2.68545 -0.00002 ( 0.21271 4.00000) 9.26415 0.00000 0.01850 -0.00011 2.66586 0.00006 ( 0.21301 4.00000) 9.26415 0.00000 5.07336 0.00005 2.66594 0.00005 ( 0.21301 4.00000) 9.26415 3.56577 2.50685 -0.00000 2.68546 0.00001 ( 0.21271 4.00000) 9.26415 1.78288 7.56175 -0.00000 2.68551 0.00002 ( 0.21271 4.00000) 10.80818 2.67433 0.01850 -0.00012 2.66581 0.00006 ( 0.21301 4.00000) 10.80818 2.67433 5.07336 0.00001 2.66589 -0.00011 ( 0.21301 4.00000) 10.80818 6.24010 2.50685 -0.00003 2.68543 0.00003 ( 0.21271 4.00000) 10.80818 9.80585 7.56175 0.00002 2.68544 -0.00001 ( 0.21271 4.00000) 9.26415 5.34865 0.01850 -0.00008 2.66580 0.00006 ( 0.21301 4.00000) 9.26415 5.34865 5.07336 0.00006 2.66595 -0.00000 ( 0.21301 4.00000) 9.26415 8.91442 2.50685 -0.00001 2.68541 -0.00004 ( 0.21271 4.00000) 9.26415 7.13153 7.56175 -0.00002 2.68550 -0.00008 ( 0.21271 4.00000) 10.80818 8.02298 0.01850 -0.00004 2.66581 0.00006 ( 0.21301 4.00000) 10.80818 8.02298 5.07336 0.00003 2.66584 0.00002 ( 0.21301 4.00000) 1.54402 0.89144 4.42765 -0.00001 -2.69058 0.00000 ( -0.08858 4.00000) 1.54402 4.45721 9.48255 -0.00003 -2.69047 0.00001 ( -0.08858 4.00000) 0.00000 0.00000 1.89254 -0.00003 -2.65619 0.00006 ( -0.09073 4.00000) 0.00000 0.00000 6.94744 -0.00005 -2.65616 0.00002 ( -0.09073 4.00000) 0.00000 3.56576 4.42765 0.00005 -2.69045 0.00007 ( -0.08858 4.00000) 0.00000 1.78289 9.48255 -0.00002 -2.69048 -0.00005 ( -0.08858 4.00000) 1.54402 2.67433 1.89254 -0.00004 -2.65615 0.00006 ( -0.09073 4.00000) 1.54402 2.67433 6.94744 0.00010 -2.65621 0.00010 ( -0.09073 4.00000) 1.54402 6.24009 4.42765 0.00000 -2.69052 0.00005 ( -0.08858 4.00000) 1.54402 9.80586 9.48255 0.00001 -2.69052 -0.00014 ( -0.08858 4.00000) 0.00000 5.34865 1.89254 0.00016 -2.65628 0.00004 ( -0.09073 4.00000) 0.00000 5.34865 6.94744 -0.00002 -2.65618 0.00005 ( -0.09073 4.00000) 0.00000 8.91441 4.42765 0.00007 -2.69043 0.00001 ( -0.08858 4.00000) 0.00000 7.13154 9.48255 0.00004 -2.69055 -0.00007 ( -0.08858 4.00000) 1.54402 8.02298 1.89254 -0.00012 -2.65620 0.00005 ( -0.09073 4.00000) 1.54402 8.02298 6.94744 0.00001 -2.65616 0.00006 ( -0.09073 4.00000) 4.63208 0.89144 4.42765 0.00004 -2.69054 0.00016 ( -0.08858 4.00000) 4.63208 4.45721 9.48255 -0.00011 -2.69054 0.00012 ( -0.08858 4.00000) 3.08805 0.00000 1.89254 -0.00017 -2.65624 -0.00000 ( -0.09073 4.00000) 3.08805 0.00000 6.94744 0.00003 -2.65625 0.00004 ( -0.09073 4.00000) 3.08805 3.56576 4.42765 0.00012 -2.69069 -0.00001 ( -0.08858 4.00000) 3.08805 1.78289 9.48255 -0.00014 -2.69043 0.00014 ( -0.08858 4.00000) 4.63208 2.67433 1.89254 0.00007 -2.65623 0.00008 ( -0.09073 4.00000) 4.63208 2.67433 6.94744 0.00004 -2.65619 -0.00011 ( -0.09073 4.00000) 4.63208 6.24009 4.42765 0.00009 -2.69063 -0.00007 ( -0.08858 4.00000) 4.63208 9.80586 9.48255 -0.00002 -2.69033 -0.00003 ( -0.08858 4.00000) 3.08805 5.34865 1.89254 -0.00004 -2.65619 0.00006 ( -0.09073 4.00000) 3.08805 5.34865 6.94744 0.00006 -2.65620 -0.00010 ( -0.09073 4.00000) 3.08805 8.91441 4.42765 0.00013 -2.69070 0.00000 ( -0.08858 4.00000) 3.08805 7.13154 9.48255 -0.00003 -2.69045 -0.00007 ( -0.08858 4.00000) 4.63208 8.02298 1.89254 0.00001 -2.65623 -0.00006 ( -0.09073 4.00000) 4.63208 8.02298 6.94744 0.00005 -2.65619 0.00002 ( -0.09073 4.00000) 7.72012 0.89144 4.42765 -0.00005 -2.69038 0.00012 ( -0.08858 4.00000) 7.72012 4.45721 9.48255 -0.00014 -2.69053 -0.00009 ( -0.08858 4.00000) 6.17610 0.00000 1.89254 0.00015 -2.65629 0.00013 ( -0.09073 4.00000) 6.17610 0.00000 6.94744 -0.00003 -2.65619 0.00013 ( -0.09073 4.00000) 6.17610 3.56576 4.42765 0.00015 -2.69039 -0.00001 ( -0.08858 4.00000) 6.17610 1.78289 9.48255 -0.00006 -2.69060 0.00000 ( -0.08858 4.00000) 7.72012 2.67433 1.89254 -0.00008 -2.65617 0.00002 ( -0.09073 4.00000) 7.72012 2.67433 6.94744 0.00010 -2.65631 0.00006 ( -0.09073 4.00000) 7.72012 6.24009 4.42765 -0.00007 -2.69057 0.00013 ( -0.08858 4.00000) 7.72012 9.80586 9.48255 -0.00000 -2.69054 0.00002 ( -0.08858 4.00000) 6.17610 5.34865 1.89254 0.00002 -2.65617 0.00004 ( -0.09073 4.00000) 6.17610 5.34865 6.94744 -0.00004 -2.65622 0.00007 ( -0.09073 4.00000) 6.17610 8.91441 4.42765 -0.00009 -2.69040 0.00008 ( -0.08858 4.00000) 6.17610 7.13154 9.48255 -0.00004 -2.69050 -0.00019 ( -0.08858 4.00000) 7.72012 8.02298 1.89254 -0.00004 -2.65630 0.00012 ( -0.09073 4.00000) 7.72012 8.02298 6.94744 0.00009 -2.65620 0.00004 ( -0.09073 4.00000) 10.80818 0.89144 4.42765 0.00012 -2.69052 0.00006 ( -0.08858 4.00000) 10.80818 4.45721 9.48255 -0.00012 -2.69042 0.00005 ( -0.08858 4.00000) 9.26415 0.00000 1.89254 -0.00002 -2.65622 -0.00006 ( -0.09073 4.00000) 9.26415 0.00000 6.94744 0.00004 -2.65621 0.00002 ( -0.09073 4.00000) 9.26415 3.56576 4.42765 0.00014 -2.69070 -0.00000 ( -0.08858 4.00000) 9.26415 1.78289 9.48255 -0.00006 -2.69040 0.00013 ( -0.08858 4.00000) 10.80818 2.67433 1.89254 0.00005 -2.65621 0.00003 ( -0.09073 4.00000) 10.80818 2.67433 6.94744 -0.00002 -2.65611 -0.00004 ( -0.09073 4.00000) 10.80818 6.24009 4.42765 -0.00001 -2.69065 -0.00000 ( -0.08858 4.00000) 10.80818 9.80586 9.48255 -0.00002 -2.69041 0.00005 ( -0.08858 4.00000) 9.26415 5.34865 1.89254 -0.00004 -2.65618 -0.00003 ( -0.09073 4.00000) 9.26415 5.34865 6.94744 0.00001 -2.65634 -0.00013 ( -0.09073 4.00000) 9.26415 8.91441 4.42765 -0.00004 -2.69069 -0.00005 ( -0.08858 4.00000) 9.26415 7.13154 9.48255 -0.00020 -2.69046 0.00008 ( -0.08858 4.00000) 10.80818 8.02298 1.89254 0.00003 -2.65622 -0.00006 ( -0.09073 4.00000) 10.80818 8.02298 6.94744 -0.00002 -2.65632 -0.00015 ( -0.09073 4.00000) ----------------------------------------------------------------------------------------- total drift (improves with k-points): -0.00057 0.14664 0.00093 -------------------------------------------------------------------------------------------------------- Linear response to external field, progress : Direction: 3 ----------------------------------------- Iteration 3( 1) --------------------------------------- POT+DIJ: cpu time 4.7785: real time 4.7990 HAMIL1: cpu time 8.7984: real time 8.8417 LRDIAG: cpu time 3.8132: real time 3.8349 LRDIIS: cpu time 22.6920: real time 22.7991 LRDIAG: cpu time 5.3656: real time 5.3711 -------------------------------------------- LOOP: cpu time 45.4481: real time 45.6463 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 = -23.41616374 --------------------------------------------------- free energy TOTEN = -23.41616374 eV energy without entropy = -23.41616374 ----------------------------------------- Iteration 3( 2) --------------------------------------- POT+DIJ: cpu time 4.5229: real time 4.5319 HAMIL1: cpu time 7.1703: real time 7.1810 LRDIAG: cpu time 3.9633: real time 3.9673 LRDIIS: cpu time 14.3155: real time 14.3452 LRDIAG: cpu time 4.5236: real time 4.5302 MIXING: cpu time 0.0270: real time 0.0271 -------------------------------------------- LOOP: cpu time 36.6739: real time 36.7356 Broyden mixing: rms(total) = 0.70179E+00 rms(broyden)= 0.70138E+00 rms(prec ) = 0.82370E+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 = -24.14836676 --------------------------------------------------- free energy TOTEN = -24.14836676 eV energy without entropy = -24.14836676 ----------------------------------------- Iteration 3( 3) --------------------------------------- POT+DIJ: cpu time 4.3906: real time 4.3965 HAMIL1: cpu time 7.1895: real time 7.2013 LRDIAG: cpu time 3.9990: real time 4.0030 LRDIIS: cpu time 14.9218: real time 14.9522 LRDIAG: cpu time 2.8128: real time 2.8154 MIXING: cpu time 0.0642: real time 0.0645 -------------------------------------------- LOOP: cpu time 36.6103: real time 36.6701 Broyden mixing: rms(total) = 0.41532E+00 rms(broyden)= 0.41530E+00 rms(prec ) = 0.48163E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3731 2.3731 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.43602727 -V(xc)+E(xc) XCENC = 0.25572798 PAW double counting = 1.96931566 -1.96695036 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -23.34642223 --------------------------------------------------- free energy TOTEN = -23.52435622 eV energy without entropy = -23.52435622 ----------------------------------------- Iteration 3( 4) --------------------------------------- POT+DIJ: cpu time 4.4816: real time 4.4926 HAMIL1: cpu time 6.9294: real time 6.9432 LRDIAG: cpu time 3.6483: real time 3.6526 LRDIIS: cpu time 14.7436: real time 14.7686 LRDIAG: cpu time 3.6746: real time 3.6777 MIXING: cpu time 0.0460: real time 0.0461 -------------------------------------------- LOOP: cpu time 36.7871: real time 36.8465 Broyden mixing: rms(total) = 0.62552E-01 rms(broyden)= 0.62547E-01 rms(prec ) = 0.71156E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.2130 2.0347 2.3913 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.34363335 -V(xc)+E(xc) XCENC = 1.44573960 PAW double counting = 10.80971139 -10.79510642 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.55737495 --------------------------------------------------- free energy TOTEN = -23.44066372 eV energy without entropy = -23.44066372 ----------------------------------------- Iteration 3( 5) --------------------------------------- POT+DIJ: cpu time 4.5176: real time 4.5249 HAMIL1: cpu time 7.2910: real time 7.3078 LRDIAG: cpu time 4.0093: real time 4.0127 LRDIIS: cpu time 15.3726: real time 15.4008 LRDIAG: cpu time 4.5003: real time 4.5033 MIXING: cpu time 0.0546: real time 0.0548 -------------------------------------------- LOOP: cpu time 38.6416: real time 38.7036 Broyden mixing: rms(total) = 0.83365E-02 rms(broyden)= 0.83341E-02 rms(prec ) = 0.91923E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0027 1.4699 2.4437 2.0946 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41636779 -V(xc)+E(xc) XCENC = 1.57105557 PAW double counting = 10.90124421 -10.88448995 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.64535929 --------------------------------------------------- free energy TOTEN = -23.47391726 eV energy without entropy = -23.47391726 ----------------------------------------- Iteration 3( 6) --------------------------------------- POT+DIJ: cpu time 4.1556: real time 4.1626 HAMIL1: cpu time 6.8637: real time 6.8779 LRDIAG: cpu time 3.4796: real time 3.4834 LRDIIS: cpu time 15.3729: real time 15.4065 LRDIAG: cpu time 3.6774: real time 3.6825 MIXING: cpu time 0.0697: real time 0.0697 -------------------------------------------- LOOP: cpu time 36.8630: real time 36.9318 Broyden mixing: rms(total) = 0.38275E-02 rms(broyden)= 0.38266E-02 rms(prec ) = 0.41426E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9522 0.9897 2.5221 2.5221 1.7751 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42686719 -V(xc)+E(xc) XCENC = 1.58348755 PAW double counting = 10.70285269 -10.68615163 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65210285 --------------------------------------------------- free energy TOTEN = -23.47878144 eV energy without entropy = -23.47878144 ----------------------------------------- Iteration 3( 7) --------------------------------------- POT+DIJ: cpu time 4.5114: real time 4.5209 HAMIL1: cpu time 7.1616: real time 7.1777 LRDIAG: cpu time 3.9907: real time 3.9948 LRDIIS: cpu time 15.5869: real time 15.6171 LRDIAG: cpu time 3.3771: real time 3.3805 MIXING: cpu time 0.0343: real time 0.0344 -------------------------------------------- LOOP: cpu time 37.0755: real time 37.1411 Broyden mixing: rms(total) = 0.98839E-03 rms(broyden)= 0.98815E-03 rms(prec ) = 0.11740E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8878 2.7852 2.4033 2.0041 0.9686 1.2778 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42988312 -V(xc)+E(xc) XCENC = 1.58857452 PAW double counting = 10.55277389 -10.53614486 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65670920 --------------------------------------------------- free energy TOTEN = -23.48138878 eV energy without entropy = -23.48138878 ----------------------------------------- Iteration 3( 8) --------------------------------------- POT+DIJ: cpu time 4.1444: real time 4.1506 HAMIL1: cpu time 7.0675: real time 7.0842 LRDIAG: cpu time 4.5961: real time 4.6022 LRDIIS: cpu time 16.6517: real time 16.7015 LRDIAG: cpu time 3.9484: real time 3.9513 MIXING: cpu time 0.0738: real time 0.0740 -------------------------------------------- LOOP: cpu time 40.0713: real time 40.1576 Broyden mixing: rms(total) = 0.23684E-03 rms(broyden)= 0.23666E-03 rms(prec ) = 0.27574E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7749 2.8801 2.4565 1.9287 1.4177 0.9833 0.9833 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43411769 -V(xc)+E(xc) XCENC = 1.59142345 PAW double counting = 10.52365567 -10.50703937 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65609949 --------------------------------------------------- free energy TOTEN = -23.48217742 eV energy without entropy = -23.48217742 ----------------------------------------- Iteration 3( 9) --------------------------------------- POT+DIJ: cpu time 4.9921: real time 4.9997 HAMIL1: cpu time 8.2066: real time 8.2427 LRDIAG: cpu time 4.2260: real time 4.2303 LRDIIS: cpu time 16.4833: real time 16.5105 LRDIAG: cpu time 3.9370: real time 3.9401 MIXING: cpu time 0.0801: real time 0.0802 -------------------------------------------- LOOP: cpu time 41.5755: real time 41.6578 Broyden mixing: rms(total) = 0.10710E-03 rms(broyden)= 0.10708E-03 rms(prec ) = 0.11485E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7945 2.8821 2.4328 2.1784 1.8427 1.2241 1.0843 0.9173 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43353648 -V(xc)+E(xc) XCENC = 1.59131666 PAW double counting = 10.51776794 -10.50114961 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65665586 --------------------------------------------------- free energy TOTEN = -23.48225733 eV energy without entropy = -23.48225733 ----------------------------------------- Iteration 3( 10) --------------------------------------- POT+DIJ: cpu time 4.9884: real time 4.9968 HAMIL1: cpu time 7.8300: real time 7.8523 LRDIAG: cpu time 3.6591: real time 3.6657 LRDIIS: cpu time 17.7984: real time 17.8581 LRDIAG: cpu time 4.0025: real time 4.0063 MIXING: cpu time 0.0812: real time 0.0815 -------------------------------------------- LOOP: cpu time 41.7740: real time 41.8813 Broyden mixing: rms(total) = 0.25997E-04 rms(broyden)= 0.25994E-04 rms(prec ) = 0.29349E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7653 2.9241 2.4935 2.3362 2.0017 1.2171 1.2171 0.9665 0.9665 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43365154 -V(xc)+E(xc) XCENC = 1.59136450 PAW double counting = 10.51962215 -10.50300004 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65660310 --------------------------------------------------- free energy TOTEN = -23.48226802 eV energy without entropy = -23.48226802 ----------------------------------------- Iteration 3( 11) --------------------------------------- POT+DIJ: cpu time 4.1299: real time 4.1379 HAMIL1: cpu time 7.0189: real time 7.0335 LRDIAG: cpu time 4.3280: real time 4.3338 LRDIIS: cpu time 18.2739: real time 18.3289 LRDIAG: cpu time 4.0532: real time 4.0577 MIXING: cpu time 0.0854: real time 0.0856 -------------------------------------------- LOOP: cpu time 41.5095: real time 41.6016 Broyden mixing: rms(total) = 0.12934E-04 rms(broyden)= 0.12933E-04 rms(prec ) = 0.15308E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7424 2.8963 2.6660 2.4430 1.9440 1.5329 1.1731 1.1731 0.9601 0.8930 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43359835 -V(xc)+E(xc) XCENC = 1.59135407 PAW double counting = 10.52027148 -10.50364812 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65665068 --------------------------------------------------- free energy TOTEN = -23.48227160 eV energy without entropy = -23.48227160 ----------------------------------------- Iteration 3( 12) --------------------------------------- POT+DIJ: cpu time 5.0056: real time 5.0125 HAMIL1: cpu time 7.8491: real time 7.8664 LRDIAG: cpu time 4.4912: real time 4.4972 LRDIIS: cpu time 18.6003: real time 18.6594 LRDIAG: cpu time 3.6246: real time 3.6262 MIXING: cpu time 0.0723: real time 0.0724 -------------------------------------------- LOOP: cpu time 42.9434: real time 43.0355 Broyden mixing: rms(total) = 0.38321E-05 rms(broyden)= 0.38315E-05 rms(prec ) = 0.42248E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7567 3.0011 2.7809 2.4568 2.1819 1.9159 1.2493 1.1546 0.9687 0.9687 0.8889 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43361917 -V(xc)+E(xc) XCENC = 1.59135643 PAW double counting = 10.52058670 -10.50396347 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65663141 --------------------------------------------------- free energy TOTEN = -23.48227092 eV energy without entropy = -23.48227092 ----------------------------------------- Iteration 3( 13) --------------------------------------- POT+DIJ: cpu time 5.1964: real time 5.2001 HAMIL1: cpu time 7.5618: real time 7.5724 LRDIAG: cpu time 3.9949: real time 4.0004 LRDIIS: cpu time 18.7848: real time 18.8262 LRDIAG: cpu time 3.6243: real time 3.6290 MIXING: cpu time 0.0812: real time 0.0811 -------------------------------------------- LOOP: cpu time 43.2926: real time 43.3612 Broyden mixing: rms(total) = 0.11024E-05 rms(broyden)= 0.11021E-05 rms(prec ) = 0.12304E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6974 3.0369 2.7718 2.4403 2.2601 1.9203 1.2571 1.2571 1.0103 1.0103 0.9269 0.7803 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43362247 -V(xc)+E(xc) XCENC = 1.59135884 PAW double counting = 10.52076449 -10.50414129 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65663114 --------------------------------------------------- free energy TOTEN = -23.48227157 eV energy without entropy = -23.48227157 ----------------------------------------- Iteration 3( 14) --------------------------------------- POT+DIJ: cpu time 4.7796: real time 4.7847 HAMIL1: cpu time 8.3485: real time 8.3648 LRDIAG: cpu time 4.8064: real time 4.8102 LRDIIS: cpu time 18.7947: real time 18.8279 LRDIAG: cpu time 3.6757: real time 3.6773 MIXING: cpu time 0.0529: real time 0.0530 -------------------------------------------- LOOP: cpu time 43.6921: real time 43.7537 Broyden mixing: rms(total) = 0.61182E-06 rms(broyden)= 0.61170E-06 rms(prec ) = 0.66261E-06 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6368 3.0470 2.7675 2.4331 2.2779 1.9228 1.3214 1.3214 1.0505 1.0505 0.9320 0.8415 0.6763 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43362226 -V(xc)+E(xc) XCENC = 1.59135864 PAW double counting = 10.52075446 -10.50413129 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65663138 --------------------------------------------------- free energy TOTEN = -23.48227183 eV energy without entropy = -23.48227183 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.000 46.564 dielectric tensor component 3 : -0.000 -0.000 7.307 -------------------------------------------------------------------------------------------------------- FORLOC: cpu time 0.0174: real time 0.0173 FORNL : cpu time 5.8687: real time 5.8718 STRESS: cpu time 14.4558: real time 14.4830 FORCOR: cpu time 0.0438: real time 0.0439 OFIELD: cpu time 0.0173: real time 0.0174 FORLOC: cpu time 0.0209: real time 0.0210 FORNL : cpu time 5.8125: real time 5.8185 STRESS: cpu time 16.2447: real time 16.2880 FORCOR: cpu time 0.0414: real time 0.0414 OFIELD: cpu time 0.0082: real time 0.0082 FORNLD: cpu time 908.7126: real time 910.1873 PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst) ----------------------------------------------------------------------------- 43.74830 -0.00099 0.00013 ( 1.94823 -0.00000 -0.00000) -0.00099 43.74684 -0.00368 ( -0.00000 1.94820 -0.00000) 0.00012 -0.00362-82.74481 ( -0.00000 -0.00000 -3.83009) PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2) ----------------------------------------------------------------------------- 0.52470 -0.00001 0.00000 -0.00001 0.52468 -0.00004 0.00000 -0.00004 -0.99241 POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic) ----------------------------------------------------------------------------------------- 1.54402 0.89144 2.50685 0.00003 0.00004 2.68469 ( 0.21271 4.00000) 1.54402 4.45720 7.56175 0.00003 0.00004 2.68463 ( 0.21271 4.00000) 0.00000 0.00000 0.01850 0.00008 0.00005 2.83696 ( 0.21301 4.00000) 0.00000 0.00000 5.07336 -0.00003 0.00008 2.83695 ( 0.21301 4.00000) 0.00000 3.56577 2.50685 -0.00002 -0.00006 2.68467 ( 0.21271 4.00000) 0.00000 1.78288 7.56175 0.00005 -0.00001 2.68462 ( 0.21271 4.00000) 1.54402 2.67433 0.01850 -0.00005 -0.00012 2.83694 ( 0.21301 4.00000) 1.54402 2.67433 5.07336 0.00000 -0.00005 2.83697 ( 0.21301 4.00000) 1.54402 6.24010 2.50685 0.00005 -0.00001 2.68462 ( 0.21271 4.00000) 1.54402 9.80585 7.56175 0.00003 0.00002 2.68457 ( 0.21271 4.00000) 0.00000 5.34865 0.01850 -0.00002 -0.00008 2.83695 ( 0.21301 4.00000) 0.00000 5.34865 5.07336 0.00004 -0.00001 2.83696 ( 0.21301 4.00000) 0.00000 8.91442 2.50685 0.00004 -0.00008 2.68468 ( 0.21271 4.00000) 0.00000 7.13153 7.56175 0.00006 0.00002 2.68462 ( 0.21271 4.00000) 1.54402 8.02298 0.01850 -0.00004 -0.00008 2.83695 ( 0.21301 4.00000) 1.54402 8.02298 5.07336 0.00012 -0.00003 2.83693 ( 0.21301 4.00000) 4.63208 0.89144 2.50685 0.00005 0.00003 2.68465 ( 0.21271 4.00000) 4.63208 4.45720 7.56175 0.00001 -0.00004 2.68467 ( 0.21271 4.00000) 3.08805 0.00000 0.01850 0.00000 -0.00001 2.83695 ( 0.21301 4.00000) 3.08805 0.00000 5.07336 -0.00008 -0.00001 2.83695 ( 0.21301 4.00000) 3.08805 3.56577 2.50685 0.00009 0.00005 2.68465 ( 0.21271 4.00000) 3.08805 1.78288 7.56175 -0.00001 0.00002 2.68456 ( 0.21271 4.00000) 4.63208 2.67433 0.01850 0.00011 0.00008 2.83695 ( 0.21301 4.00000) 4.63208 2.67433 5.07336 0.00003 0.00007 2.83705 ( 0.21301 4.00000) 4.63208 6.24010 2.50685 -0.00003 -0.00006 2.68469 ( 0.21271 4.00000) 4.63208 9.80585 7.56175 0.00004 0.00001 2.68446 ( 0.21271 4.00000) 3.08805 5.34865 0.01850 0.00000 -0.00006 2.83700 ( 0.21301 4.00000) 3.08805 5.34865 5.07336 0.00012 -0.00002 2.83703 ( 0.21301 4.00000) 3.08805 8.91442 2.50685 -0.00001 0.00000 2.68469 ( 0.21271 4.00000) 3.08805 7.13153 7.56175 0.00001 -0.00002 2.68461 ( 0.21271 4.00000) 4.63208 8.02298 0.01850 0.00003 -0.00005 2.83693 ( 0.21301 4.00000) 4.63208 8.02298 5.07336 -0.00008 -0.00001 2.83688 ( 0.21301 4.00000) 7.72012 0.89144 2.50685 -0.00002 0.00001 2.68475 ( 0.21271 4.00000) 7.72012 4.45720 7.56175 -0.00003 -0.00001 2.68465 ( 0.21271 4.00000) 6.17610 0.00000 0.01850 0.00012 0.00001 2.83704 ( 0.21301 4.00000) 6.17610 0.00000 5.07336 -0.00005 0.00010 2.83694 ( 0.21301 4.00000) 6.17610 3.56577 2.50685 -0.00005 -0.00008 2.68470 ( 0.21271 4.00000) 6.17610 1.78288 7.56175 0.00000 -0.00001 2.68462 ( 0.21271 4.00000) 7.72012 2.67433 0.01850 -0.00003 -0.00001 2.83696 ( 0.21301 4.00000) 7.72012 2.67433 5.07336 -0.00009 -0.00006 2.83699 ( 0.21301 4.00000) 7.72012 6.24010 2.50685 0.00005 0.00001 2.68458 ( 0.21271 4.00000) 7.72012 9.80585 7.56175 -0.00001 0.00004 2.68462 ( 0.21271 4.00000) 6.17610 5.34865 0.01850 0.00006 -0.00004 2.83692 ( 0.21301 4.00000) 6.17610 5.34865 5.07336 -0.00004 0.00005 2.83691 ( 0.21301 4.00000) 6.17610 8.91442 2.50685 0.00003 -0.00007 2.68466 ( 0.21271 4.00000) 6.17610 7.13153 7.56175 0.00013 -0.00004 2.68464 ( 0.21271 4.00000) 7.72012 8.02298 0.01850 -0.00008 -0.00005 2.83703 ( 0.21301 4.00000) 7.72012 8.02298 5.07336 -0.00011 0.00000 2.83692 ( 0.21301 4.00000) 10.80818 0.89144 2.50685 0.00006 0.00004 2.68466 ( 0.21271 4.00000) 10.80818 4.45720 7.56175 0.00005 0.00004 2.68459 ( 0.21271 4.00000) 9.26415 0.00000 0.01850 -0.00007 0.00003 2.83693 ( 0.21301 4.00000) 9.26415 0.00000 5.07336 -0.00011 -0.00006 2.83696 ( 0.21301 4.00000) 9.26415 3.56577 2.50685 -0.00000 0.00003 2.68459 ( 0.21271 4.00000) 9.26415 1.78288 7.56175 -0.00007 0.00004 2.68455 ( 0.21271 4.00000) 10.80818 2.67433 0.01850 0.00009 0.00006 2.83697 ( 0.21301 4.00000) 10.80818 2.67433 5.07336 0.00006 -0.00001 2.83698 ( 0.21301 4.00000) 10.80818 6.24010 2.50685 -0.00006 0.00002 2.68464 ( 0.21271 4.00000) 10.80818 9.80585 7.56175 0.00003 -0.00002 2.68453 ( 0.21271 4.00000) 9.26415 5.34865 0.01850 0.00004 -0.00000 2.83703 ( 0.21301 4.00000) 9.26415 5.34865 5.07336 -0.00003 0.00003 2.83697 ( 0.21301 4.00000) 9.26415 8.91442 2.50685 -0.00002 0.00000 2.68466 ( 0.21271 4.00000) 9.26415 7.13153 7.56175 -0.00007 0.00000 2.68458 ( 0.21271 4.00000) 10.80818 8.02298 0.01850 0.00003 -0.00004 2.83694 ( 0.21301 4.00000) 10.80818 8.02298 5.07336 -0.00003 0.00002 2.83701 ( 0.21301 4.00000) 1.54402 0.89144 4.42765 0.00004 -0.00000 -2.68194 ( -0.08858 4.00000) 1.54402 4.45721 9.48255 0.00014 -0.00001 -2.68199 ( -0.08858 4.00000) 0.00000 0.00000 1.89254 0.00010 0.00018 -2.83595 ( -0.09073 4.00000) 0.00000 0.00000 6.94744 -0.00005 -0.00008 -2.83595 ( -0.09073 4.00000) 0.00000 3.56576 4.42765 -0.00009 -0.00005 -2.68196 ( -0.08858 4.00000) 0.00000 1.78289 9.48255 0.00007 0.00011 -2.68182 ( -0.08858 4.00000) 1.54402 2.67433 1.89254 0.00001 -0.00003 -2.83577 ( -0.09073 4.00000) 1.54402 2.67433 6.94744 0.00027 0.00001 -2.83587 ( -0.09073 4.00000) 1.54402 6.24009 4.42765 -0.00002 0.00017 -2.68186 ( -0.08858 4.00000) 1.54402 9.80586 9.48255 0.00006 0.00011 -2.68186 ( -0.08858 4.00000) 0.00000 5.34865 1.89254 0.00020 0.00008 -2.83586 ( -0.09073 4.00000) 0.00000 5.34865 6.94744 0.00009 -0.00003 -2.83584 ( -0.09073 4.00000) 0.00000 8.91441 4.42765 -0.00001 0.00001 -2.68213 ( -0.08858 4.00000) 0.00000 7.13154 9.48255 0.00005 0.00009 -2.68204 ( -0.08858 4.00000) 1.54402 8.02298 1.89254 0.00010 -0.00000 -2.83592 ( -0.09073 4.00000) 1.54402 8.02298 6.94744 0.00017 -0.00008 -2.83580 ( -0.09073 4.00000) 4.63208 0.89144 4.42765 0.00009 -0.00001 -2.68208 ( -0.08858 4.00000) 4.63208 4.45721 9.48255 -0.00001 -0.00028 -2.68193 ( -0.08858 4.00000) 3.08805 0.00000 1.89254 -0.00010 -0.00003 -2.83585 ( -0.09073 4.00000) 3.08805 0.00000 6.94744 -0.00010 0.00017 -2.83592 ( -0.09073 4.00000) 3.08805 3.56576 4.42765 0.00004 0.00008 -2.68209 ( -0.08858 4.00000) 3.08805 1.78289 9.48255 0.00005 -0.00017 -2.68195 ( -0.08858 4.00000) 4.63208 2.67433 1.89254 0.00012 0.00019 -2.83591 ( -0.09073 4.00000) 4.63208 2.67433 6.94744 0.00007 0.00008 -2.83601 ( -0.09073 4.00000) 4.63208 6.24009 4.42765 0.00016 -0.00006 -2.68201 ( -0.08858 4.00000) 4.63208 9.80586 9.48255 -0.00013 0.00006 -2.68202 ( -0.08858 4.00000) 3.08805 5.34865 1.89254 0.00006 0.00008 -2.83599 ( -0.09073 4.00000) 3.08805 5.34865 6.94744 0.00019 0.00001 -2.83588 ( -0.09073 4.00000) 3.08805 8.91441 4.42765 0.00010 -0.00002 -2.68194 ( -0.08858 4.00000) 3.08805 7.13154 9.48255 -0.00006 -0.00010 -2.68204 ( -0.08858 4.00000) 4.63208 8.02298 1.89254 0.00003 0.00022 -2.83595 ( -0.09073 4.00000) 4.63208 8.02298 6.94744 -0.00016 0.00003 -2.83588 ( -0.09073 4.00000) 7.72012 0.89144 4.42765 0.00003 0.00003 -2.68211 ( -0.08858 4.00000) 7.72012 4.45721 9.48255 -0.00001 -0.00002 -2.68202 ( -0.08858 4.00000) 6.17610 0.00000 1.89254 0.00014 -0.00001 -2.83613 ( -0.09073 4.00000) 6.17610 0.00000 6.94744 -0.00000 -0.00003 -2.83590 ( -0.09073 4.00000) 6.17610 3.56576 4.42765 0.00007 -0.00000 -2.68199 ( -0.08858 4.00000) 6.17610 1.78289 9.48255 -0.00008 -0.00004 -2.68191 ( -0.08858 4.00000) 7.72012 2.67433 1.89254 0.00010 0.00005 -2.83602 ( -0.09073 4.00000) 7.72012 2.67433 6.94744 0.00010 -0.00014 -2.83592 ( -0.09073 4.00000) 7.72012 6.24009 4.42765 0.00005 0.00010 -2.68205 ( -0.08858 4.00000) 7.72012 9.80586 9.48255 -0.00002 -0.00002 -2.68196 ( -0.08858 4.00000) 6.17610 5.34865 1.89254 0.00024 0.00010 -2.83587 ( -0.09073 4.00000) 6.17610 5.34865 6.94744 0.00003 -0.00002 -2.83596 ( -0.09073 4.00000) 6.17610 8.91441 4.42765 0.00000 -0.00009 -2.68200 ( -0.08858 4.00000) 6.17610 7.13154 9.48255 0.00008 0.00008 -2.68188 ( -0.08858 4.00000) 7.72012 8.02298 1.89254 -0.00001 0.00005 -2.83591 ( -0.09073 4.00000) 7.72012 8.02298 6.94744 0.00001 -0.00008 -2.83566 ( -0.09073 4.00000) 10.80818 0.89144 4.42765 0.00008 0.00007 -2.68213 ( -0.08858 4.00000) 10.80818 4.45721 9.48255 0.00012 -0.00020 -2.68173 ( -0.08858 4.00000) 9.26415 0.00000 1.89254 -0.00009 0.00007 -2.83594 ( -0.09073 4.00000) 9.26415 0.00000 6.94744 -0.00012 0.00013 -2.83589 ( -0.09073 4.00000) 9.26415 3.56576 4.42765 0.00003 -0.00007 -2.68223 ( -0.08858 4.00000) 9.26415 1.78289 9.48255 0.00002 -0.00015 -2.68197 ( -0.08858 4.00000) 10.80818 2.67433 1.89254 0.00013 0.00015 -2.83608 ( -0.09073 4.00000) 10.80818 2.67433 6.94744 -0.00002 0.00006 -2.83585 ( -0.09073 4.00000) 10.80818 6.24009 4.42765 -0.00004 -0.00005 -2.68195 ( -0.08858 4.00000) 10.80818 9.80586 9.48255 -0.00012 -0.00007 -2.68207 ( -0.08858 4.00000) 9.26415 5.34865 1.89254 -0.00005 0.00009 -2.83605 ( -0.09073 4.00000) 9.26415 5.34865 6.94744 0.00005 0.00001 -2.83579 ( -0.09073 4.00000) 9.26415 8.91441 4.42765 0.00006 0.00009 -2.68193 ( -0.08858 4.00000) 9.26415 7.13154 9.48255 0.00002 -0.00016 -2.68200 ( -0.08858 4.00000) 10.80818 8.02298 1.89254 0.00004 0.00004 -2.83601 ( -0.09073 4.00000) 10.80818 8.02298 6.94744 0.00010 0.00018 -2.83591 ( -0.09073 4.00000) ----------------------------------------------------------------------------------------- total drift (improves with k-points): 0.00288 0.00056 0.11813 -------------------------------------------------------------------------------------------------------- MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT) ------------------------------------------------------ 7.018886 0.000018 -0.000050 0.000027 7.015141 -0.000030 -0.000050 -0.000017 7.307471 ------------------------------------------------------ -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT) ------------------------------------------------------ 7.018886 0.000018 -0.000050 0.000027 7.015141 -0.000030 -0.000050 -0.000017 7.307471 ------------------------------------------------------ PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst) XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------- x -0.00071 -0.00033 0.00041 0.00040 -0.00144 48.58749 y 0.00010 0.00060 0.00079 0.00013 48.58212 0.00019 z 43.74830 43.74684 -82.74481 -0.00099 -0.00362 0.00013 PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2) XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------- x -0.00001 -0.00000 0.00000 0.00000 -0.00002 0.58274 y 0.00000 0.00001 0.00001 0.00000 0.58267 0.00000 z 0.52470 0.52468 -0.99241 -0.00001 -0.00004 0.00000 BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output) --------------------------------------------------------------------------------- ion 1 1 2.68444 0.00005 0.00006 2 0.00011 2.68431 -0.00004 3 0.00001 0.00004 2.68377 ion 2 1 2.68447 0.00002 0.00001 2 0.00007 2.68437 0.00000 3 0.00001 0.00003 2.68371 ion 3 1 2.66474 0.00001 -0.00009 2 0.00006 2.66464 0.00005 3 0.00006 0.00005 2.83604 ion 4 1 2.66495 0.00001 -0.00006 2 -0.00007 2.66467 -0.00016 3 -0.00006 0.00008 2.83603 ion 5 1 2.68447 0.00001 0.00002 2 0.00008 2.68432 0.00003 3 -0.00005 -0.00007 2.68374 ion 6 1 2.68450 0.00004 0.00001 2 0.00002 2.68428 -0.00003 3 0.00003 -0.00001 2.68370 ion 7 1 2.66475 -0.00000 -0.00000 2 0.00010 2.66471 -0.00002 3 -0.00008 -0.00013 2.83602 ion 8 1 2.66485 -0.00004 0.00000 2 -0.00007 2.66481 -0.00008 3 -0.00002 -0.00006 2.83605 ion 9 1 2.68445 0.00000 0.00009 2 -0.00005 2.68431 0.00001 3 0.00003 -0.00001 2.68369 ion 10 1 2.68450 0.00001 -0.00008 2 0.00009 2.68433 0.00009 3 0.00001 0.00001 2.68364 ion 11 1 2.66478 -0.00002 0.00002 2 0.00011 2.66468 -0.00003 3 -0.00004 -0.00009 2.83603 ion 12 1 2.66492 0.00002 -0.00001 2 -0.00013 2.66476 -0.00013 3 0.00001 -0.00002 2.83604 ion 13 1 2.68445 0.00001 0.00005 2 0.00008 2.68428 0.00003 3 0.00002 -0.00008 2.68376 ion 14 1 2.68449 0.00005 -0.00004 2 0.00004 2.68428 0.00002 3 0.00004 0.00002 2.68370 ion 15 1 2.66476 -0.00005 0.00006 2 0.00002 2.66473 -0.00006 3 -0.00006 -0.00008 2.83602 ion 16 1 2.66486 -0.00009 -0.00002 2 -0.00005 2.66478 -0.00006 3 0.00009 -0.00003 2.83600 ion 17 1 2.68445 0.00004 0.00004 2 -0.00001 2.68430 0.00009 3 0.00003 0.00002 2.68372 ion 18 1 2.68446 0.00003 0.00000 2 -0.00006 2.68427 -0.00000 3 -0.00001 -0.00004 2.68375 ion 19 1 2.66486 0.00005 -0.00000 2 -0.00007 2.66473 0.00004 3 -0.00002 -0.00001 2.83602 ion 20 1 2.66473 -0.00002 -0.00005 2 0.00009 2.66480 0.00002 3 -0.00010 -0.00002 2.83603 ion 21 1 2.68451 0.00001 0.00002 2 -0.00001 2.68431 0.00007 3 0.00006 0.00005 2.68372 ion 22 1 2.68447 0.00000 -0.00011 2 -0.00002 2.68427 0.00003 3 -0.00004 0.00001 2.68364 ion 23 1 2.66486 0.00002 0.00005 2 -0.00005 2.66467 0.00001 3 0.00008 0.00007 2.83603 ion 24 1 2.66479 0.00006 0.00002 2 -0.00008 2.66471 -0.00005 3 0.00001 0.00006 2.83613 ion 25 1 2.68437 -0.00003 0.00000 2 -0.00001 2.68432 0.00003 3 -0.00006 -0.00007 2.68377 ion 26 1 2.68446 -0.00001 -0.00003 2 -0.00004 2.68435 -0.00001 3 0.00002 0.00001 2.68354 ion 27 1 2.66485 -0.00005 0.00010 2 -0.00004 2.66468 0.00005 3 -0.00002 -0.00006 2.83608 ion 28 1 2.66482 -0.00003 -0.00003 2 0.00005 2.66468 0.00001 3 0.00010 -0.00003 2.83611 ion 29 1 2.68440 0.00000 0.00009 2 -0.00002 2.68432 -0.00004 3 -0.00003 -0.00000 2.68376 ion 30 1 2.68445 0.00001 -0.00006 2 0.00001 2.68431 0.00004 3 -0.00002 -0.00003 2.68369 ion 31 1 2.66482 0.00005 -0.00006 2 -0.00005 2.66467 -0.00001 3 0.00001 -0.00005 2.83600 ion 32 1 2.66480 0.00004 -0.00009 2 0.00005 2.66476 -0.00007 3 -0.00010 -0.00002 2.83595 ion 33 1 2.68446 0.00003 0.00001 2 -0.00006 2.68428 -0.00003 3 -0.00004 0.00000 2.68383 ion 34 1 2.68441 0.00005 -0.00007 2 0.00003 2.68432 0.00002 3 -0.00006 -0.00002 2.68372 ion 35 1 2.66481 -0.00003 -0.00002 2 -0.00001 2.66467 -0.00007 3 0.00010 0.00001 2.83612 ion 36 1 2.66490 0.00002 -0.00001 2 -0.00016 2.66478 -0.00009 3 -0.00007 0.00009 2.83602 ion 37 1 2.68449 -0.00002 0.00004 2 -0.00003 2.68431 0.00007 3 -0.00007 -0.00008 2.68377 ion 38 1 2.68451 -0.00001 -0.00002 2 -0.00000 2.68425 -0.00002 3 -0.00002 -0.00002 2.68370 ion 39 1 2.66481 -0.00008 0.00010 2 0.00002 2.66467 -0.00009 3 -0.00005 -0.00001 2.83603 ion 40 1 2.66489 0.00001 -0.00007 2 -0.00007 2.66470 -0.00005 3 -0.00011 -0.00007 2.83607 ion 41 1 2.68441 0.00003 0.00009 2 0.00002 2.68432 -0.00003 3 0.00003 0.00000 2.68366 ion 42 1 2.68446 -0.00003 -0.00006 2 -0.00003 2.68433 0.00008 3 -0.00004 0.00004 2.68370 ion 43 1 2.66483 -0.00008 -0.00005 2 0.00007 2.66459 -0.00001 3 0.00004 -0.00004 2.83600 ion 44 1 2.66494 0.00003 -0.00003 2 -0.00004 2.66472 -0.00016 3 -0.00006 0.00004 2.83599 ion 45 1 2.68442 0.00003 0.00007 2 0.00006 2.68428 -0.00001 3 0.00001 -0.00007 2.68374 ion 46 1 2.68451 0.00005 -0.00006 2 -0.00001 2.68431 0.00005 3 0.00011 -0.00004 2.68372 ion 47 1 2.66481 0.00002 -0.00000 2 0.00007 2.66468 -0.00004 3 -0.00011 -0.00005 2.83611 ion 48 1 2.66482 -0.00012 -0.00002 2 -0.00004 2.66479 -0.00004 3 -0.00013 0.00000 2.83600 ion 49 1 2.68439 0.00006 0.00001 2 0.00002 2.68432 -0.00002 3 0.00004 0.00004 2.68373 ion 50 1 2.68444 0.00002 -0.00003 2 -0.00004 2.68430 -0.00002 3 0.00003 0.00003 2.68367 ion 51 1 2.66485 0.00001 0.00005 2 -0.00010 2.66471 0.00005 3 -0.00009 0.00002 2.83601 ion 52 1 2.66483 -0.00002 -0.00004 2 0.00005 2.66480 0.00004 3 -0.00013 -0.00006 2.83604 ion 53 1 2.68446 0.00005 -0.00000 2 0.00000 2.68431 0.00000 3 -0.00002 0.00003 2.68367 ion 54 1 2.68440 -0.00001 -0.00007 2 0.00000 2.68436 0.00002 3 -0.00009 0.00004 2.68363 ion 55 1 2.66482 0.00006 0.00001 2 -0.00012 2.66466 0.00005 3 0.00007 0.00005 2.83604 ion 56 1 2.66486 0.00003 -0.00008 2 0.00002 2.66475 -0.00012 3 0.00004 -0.00002 2.83606 ion 57 1 2.68445 0.00000 -0.00001 2 -0.00003 2.68429 0.00002 3 -0.00009 0.00001 2.68371 ion 58 1 2.68446 -0.00005 0.00001 2 0.00002 2.68429 -0.00002 3 0.00000 -0.00003 2.68360 ion 59 1 2.66486 0.00002 0.00006 2 -0.00008 2.66465 0.00005 3 0.00002 -0.00001 2.83611 ion 60 1 2.66486 -0.00004 -0.00009 2 0.00006 2.66480 -0.00001 3 -0.00005 0.00003 2.83604 ion 61 1 2.68448 0.00005 0.00003 2 -0.00000 2.68426 -0.00004 3 -0.00005 -0.00000 2.68374 ion 62 1 2.68441 0.00001 -0.00012 2 -0.00002 2.68435 -0.00009 3 -0.00009 -0.00000 2.68365 ion 63 1 2.66484 0.00002 -0.00003 2 -0.00003 2.66467 0.00006 3 0.00001 -0.00004 2.83602 ion 64 1 2.66486 0.00001 -0.00006 2 0.00003 2.66470 0.00001 3 -0.00005 0.00002 2.83609 ion 65 1 -2.69176 -0.00014 0.00009 2 -0.00001 -2.69172 -0.00000 3 0.00001 -0.00001 -2.68286 ion 66 1 -2.69211 -0.00006 -0.00010 2 -0.00003 -2.69162 0.00000 3 0.00012 -0.00001 -2.68292 ion 67 1 -2.65752 0.00006 -0.00001 2 -0.00003 -2.65733 0.00005 3 0.00008 0.00017 -2.83688 ion 68 1 -2.65729 -0.00014 0.00001 2 -0.00004 -2.65730 0.00002 3 -0.00007 -0.00009 -2.83688 ion 69 1 -2.69172 -0.00005 0.00006 2 0.00006 -2.69160 0.00007 3 -0.00011 -0.00005 -2.68289 ion 70 1 -2.69203 -0.00014 -0.00002 2 -0.00002 -2.69162 -0.00006 3 0.00005 0.00011 -2.68274 ion 71 1 -2.65745 0.00000 0.00004 2 -0.00004 -2.65729 0.00005 3 -0.00001 -0.00004 -2.83670 ion 72 1 -2.65724 -0.00014 -0.00004 2 0.00010 -2.65735 0.00009 3 0.00025 0.00001 -2.83679 ion 73 1 -2.69180 0.00019 0.00006 2 0.00001 -2.69167 0.00004 3 -0.00005 0.00017 -2.68278 ion 74 1 -2.69205 -0.00005 -0.00009 2 0.00001 -2.69167 -0.00014 3 0.00004 0.00011 -2.68278 ion 75 1 -2.65752 0.00011 0.00003 2 0.00016 -2.65742 0.00003 3 0.00018 0.00007 -2.83679 ion 76 1 -2.65719 -0.00007 0.00002 2 -0.00001 -2.65733 0.00004 3 0.00007 -0.00003 -2.83676 ion 77 1 -2.69177 -0.00017 0.00004 2 0.00007 -2.69157 0.00000 3 -0.00003 0.00001 -2.68305 ion 78 1 -2.69201 0.00002 0.00002 2 0.00005 -2.69170 -0.00008 3 0.00003 0.00008 -2.68297 ion 79 1 -2.65749 0.00007 0.00012 2 -0.00012 -2.65734 0.00005 3 0.00008 -0.00001 -2.83684 ion 80 1 -2.65722 -0.00012 0.00000 2 0.00002 -2.65731 0.00006 3 0.00014 -0.00008 -2.83672 ion 81 1 -2.69180 0.00004 -0.00012 2 0.00004 -2.69169 0.00015 3 0.00007 -0.00002 -2.68300 ion 82 1 -2.69206 -0.00004 0.00002 2 -0.00011 -2.69168 0.00011 3 -0.00004 -0.00028 -2.68285 ion 83 1 -2.65743 -0.00006 0.00014 2 -0.00017 -2.65738 -0.00001 3 -0.00012 -0.00004 -2.83678 ion 84 1 -2.65732 0.00012 -0.00005 2 0.00003 -2.65740 0.00004 3 -0.00012 0.00017 -2.83684 ion 85 1 -2.69177 0.00020 -0.00000 2 0.00013 -2.69183 -0.00002 3 0.00002 0.00008 -2.68302 ion 86 1 -2.69207 -0.00014 0.00007 2 -0.00014 -2.69157 0.00014 3 0.00003 -0.00017 -2.68287 ion 87 1 -2.65753 -0.00002 0.00004 2 0.00007 -2.65737 0.00007 3 0.00010 0.00018 -2.83683 ion 88 1 -2.65738 0.00005 -0.00005 2 0.00005 -2.65734 -0.00012 3 0.00005 0.00008 -2.83693 ion 89 1 -2.69192 0.00013 0.00003 2 0.00009 -2.69177 -0.00008 3 0.00014 -0.00007 -2.68293 ion 90 1 -2.69209 -0.00006 0.00010 2 -0.00001 -2.69147 -0.00003 3 -0.00015 0.00006 -2.68294 ion 91 1 -2.65748 -0.00012 0.00002 2 -0.00004 -2.65734 0.00005 3 0.00004 0.00007 -2.83692 ion 92 1 -2.65731 0.00011 0.00003 2 0.00006 -2.65735 -0.00010 3 0.00017 0.00001 -2.83680 ion 93 1 -2.69172 0.00010 0.00001 2 0.00013 -2.69185 -0.00001 3 0.00008 -0.00002 -2.68286 ion 94 1 -2.69203 0.00005 -0.00005 2 -0.00002 -2.69160 -0.00008 3 -0.00008 -0.00011 -2.68296 ion 95 1 -2.65747 0.00005 0.00000 2 0.00001 -2.65737 -0.00007 3 0.00000 0.00021 -2.83688 ion 96 1 -2.65728 0.00006 0.00005 2 0.00006 -2.65734 0.00002 3 -0.00019 0.00003 -2.83681 ion 97 1 -2.69176 -0.00004 0.00003 2 -0.00004 -2.69153 0.00011 3 0.00001 0.00002 -2.68303 ion 98 1 -2.69212 0.00009 -0.00008 2 -0.00014 -2.69167 -0.00010 3 -0.00003 -0.00003 -2.68294 ion 99 1 -2.65749 0.00009 0.00001 2 0.00016 -2.65744 0.00012 3 0.00012 -0.00001 -2.83705 ion 100 1 -2.65729 -0.00008 0.00006 2 -0.00002 -2.65734 0.00012 3 -0.00003 -0.00004 -2.83682 ion 101 1 -2.69169 -0.00008 -0.00002 2 0.00016 -2.69154 -0.00001 3 0.00005 -0.00001 -2.68291 ion 102 1 -2.69203 -0.00003 -0.00002 2 -0.00006 -2.69175 -0.00000 3 -0.00011 -0.00004 -2.68283 ion 103 1 -2.65755 0.00007 -0.00006 2 -0.00007 -2.65732 0.00001 3 0.00007 0.00005 -2.83694 ion 104 1 -2.65729 -0.00010 -0.00006 2 0.00010 -2.65746 0.00005 3 0.00008 -0.00014 -2.83685 ion 105 1 -2.69185 0.00008 0.00008 2 -0.00006 -2.69171 0.00012 3 0.00003 0.00010 -2.68297 ion 106 1 -2.69208 -0.00015 0.00002 2 0.00000 -2.69169 0.00001 3 -0.00004 -0.00003 -2.68288 ion 107 1 -2.65746 0.00003 0.00009 2 0.00002 -2.65731 0.00003 3 0.00022 0.00009 -2.83680 ion 108 1 -2.65716 -0.00006 -0.00003 2 -0.00004 -2.65737 0.00006 3 0.00001 -0.00003 -2.83689 ion 109 1 -2.69168 -0.00019 0.00006 2 -0.00009 -2.69154 0.00007 3 -0.00002 -0.00009 -2.68293 ion 110 1 -2.69204 0.00004 -0.00001 2 -0.00003 -2.69165 -0.00020 3 0.00005 0.00008 -2.68280 ion 111 1 -2.65742 0.00002 0.00007 2 -0.00003 -2.65744 0.00011 3 -0.00003 0.00004 -2.83683 ion 112 1 -2.65717 -0.00002 0.00005 2 0.00010 -2.65734 0.00003 3 -0.00001 -0.00009 -2.83658 ion 113 1 -2.69175 0.00006 -0.00013 2 0.00012 -2.69167 0.00005 3 0.00006 0.00006 -2.68306 ion 114 1 -2.69216 -0.00018 0.00014 2 -0.00011 -2.69157 0.00004 3 0.00010 -0.00021 -2.68265 ion 115 1 -2.65747 0.00004 0.00008 2 -0.00001 -2.65736 -0.00006 3 -0.00012 0.00007 -2.83686 ion 116 1 -2.65732 0.00017 0.00000 2 0.00005 -2.65735 0.00001 3 -0.00014 0.00012 -2.83681 ion 117 1 -2.69180 0.00012 -0.00013 2 0.00014 -2.69184 -0.00001 3 0.00001 -0.00007 -2.68315 ion 118 1 -2.69211 -0.00005 0.00005 2 -0.00006 -2.69155 0.00012 3 -0.00001 -0.00016 -2.68289 ion 119 1 -2.65748 -0.00009 0.00000 2 0.00005 -2.65735 0.00002 3 0.00011 0.00015 -2.83701 ion 120 1 -2.65733 0.00009 0.00008 2 -0.00001 -2.65726 -0.00004 3 -0.00004 0.00006 -2.83678 ion 121 1 -2.69179 0.00011 -0.00001 2 -0.00000 -2.69180 -0.00001 3 -0.00006 -0.00005 -2.68287 ion 122 1 -2.69200 -0.00004 -0.00007 2 -0.00001 -2.69156 0.00004 3 -0.00014 -0.00008 -2.68299 ion 123 1 -2.65738 -0.00016 0.00002 2 -0.00004 -2.65732 -0.00003 3 -0.00007 0.00008 -2.83698 ion 124 1 -2.65725 0.00001 -0.00001 2 0.00001 -2.65749 -0.00014 3 0.00003 0.00000 -2.83671 ion 125 1 -2.69162 0.00009 -0.00004 2 -0.00004 -2.69183 -0.00006 3 0.00004 0.00009 -2.68285 ion 126 1 -2.69201 -0.00018 0.00000 2 -0.00020 -2.69161 0.00007 3 0.00000 -0.00017 -2.68293 ion 127 1 -2.65759 0.00004 -0.00001 2 0.00003 -2.65736 -0.00007 3 0.00002 0.00003 -2.83693 ion 128 1 -2.65727 0.00011 -0.00003 2 -0.00001 -2.65746 -0.00015 3 0.00008 0.00018 -2.83683 -------------------------------------------------------------------------------------------------------- LOOP+: cpu time 11713.1429: real time 11733.4687 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): 11761.521 User time (sec): 11609.701 System time (sec): 151.819 Elapsed time (sec): 11782.062 Maximum memory used (kb): 11817344. Average memory used (kb): N/A Minor page faults: 24517459 Major page faults: 2 Voluntary context switches: 220792