vasp.6.4.2 20Jul23 (build Jun 11 2024 05:00:41) complex executed on LinuxNV date 2024.11.22 21:39:12 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 0.252- 71 1.89 67 1.89 83 1.89 65 1.90 5 3.09 21 3.09 13 3.09 29 3.09 17 3.09 49 3.09 8 3.09 4 3.09 20 3.09 3 3.09 19 3.09 7 3.09 2 0.125 0.417 0.752- 76 1.89 92 1.89 72 1.89 66 1.90 6 3.09 14 3.09 22 3.09 30 3.09 18 3.09 50 3.09 7 3.09 11 3.09 27 3.09 12 3.09 28 3.09 8 3.09 3 0.000 0.000 0.002- 74 1.89 122 1.89 70 1.89 67 1.90 15 3.09 63 3.09 19 3.09 51 3.09 7 3.09 55 3.09 10 3.09 58 3.09 6 3.09 1 3.09 49 3.09 13 3.09 4 0.000 1.000 0.502- 65 1.89 113 1.89 77 1.89 68 1.90 8 3.09 56 3.09 16 3.09 64 3.09 20 3.09 52 3.09 13 3.09 1 3.09 49 3.09 10 3.09 58 3.09 6 3.09 5 0.000 0.333 0.252- 71 1.89 119 1.89 75 1.89 69 1.90 1 3.09 49 3.09 9 3.09 57 3.09 21 3.09 53 3.09 12 3.09 8 3.09 56 3.09 7 3.09 55 3.09 11 3.09 6 0.000 0.167 0.752- 72 1.89 120 1.89 68 1.89 70 1.90 2 3.09 10 3.09 50 3.09 58 3.09 22 3.09 54 3.09 3 3.09 7 3.09 55 3.09 8 3.09 56 3.09 4 3.09 7 0.125 0.250 0.002- 70 1.89 86 1.89 66 1.89 71 1.90 11 3.09 27 3.09 23 3.09 55 3.09 3 3.09 19 3.09 2 3.09 6 3.09 22 3.09 5 3.09 21 3.09 1 3.09 8 0.125 0.250 0.502- 65 1.89 69 1.89 85 1.89 72 1.90 4 3.09 20 3.09 12 3.09 28 3.09 24 3.09 56 3.09 1 3.09 5 3.09 21 3.09 6 3.09 22 3.09 2 3.09 9 0.125 0.583 0.252- 75 1.89 91 1.89 79 1.89 73 1.90 5 3.09 13 3.09 21 3.09 29 3.09 25 3.09 57 3.09 16 3.09 12 3.09 28 3.09 11 3.09 27 3.09 15 3.09 10 0.125 0.917 0.752- 68 1.89 84 1.89 80 1.89 74 1.90 6 3.09 14 3.09 22 3.09 30 3.09 26 3.09 58 3.09 15 3.09 3 3.09 19 3.09 4 3.09 20 3.09 16 3.09 11 0.000 0.500 0.002- 66 1.89 114 1.89 78 1.89 75 1.90 7 3.09 15 3.09 55 3.09 63 3.09 27 3.09 59 3.09 14 3.09 2 3.09 50 3.09 9 3.09 57 3.09 5 3.09 12 0.000 0.500 0.502- 73 1.89 121 1.89 69 1.89 76 1.90 8 3.09 16 3.09 56 3.09 64 3.09 28 3.09 60 3.09 5 3.09 9 3.09 57 3.09 2 3.09 50 3.09 14 3.09 13 0.000 0.833 0.252- 79 1.89 127 1.89 67 1.89 77 1.90 9 3.09 57 3.09 1 3.09 49 3.09 29 3.09 61 3.09 4 3.09 16 3.09 64 3.09 15 3.09 63 3.09 3 3.09 14 0.000 0.667 0.752- 80 1.89 128 1.89 76 1.89 78 1.90 2 3.09 10 3.09 50 3.09 58 3.09 30 3.09 62 3.09 11 3.09 15 3.09 63 3.09 16 3.09 64 3.09 12 3.09 15 0.125 0.750 0.002- 78 1.89 94 1.89 74 1.89 79 1.90 3 3.09 19 3.09 11 3.09 27 3.09 31 3.09 63 3.09 10 3.09 14 3.09 30 3.09 13 3.09 29 3.09 9 3.09 16 0.125 0.750 0.502- 77 1.89 93 1.89 73 1.89 80 1.90 12 3.09 28 3.09 4 3.09 20 3.09 32 3.09 64 3.09 9 3.09 13 3.09 29 3.09 14 3.09 30 3.09 10 3.09 17 0.375 0.083 0.252- 87 1.89 83 1.89 99 1.89 81 1.90 21 3.09 37 3.09 29 3.09 45 3.09 1 3.09 33 3.09 24 3.09 20 3.09 36 3.09 35 3.09 19 3.09 23 3.09 18 0.375 0.417 0.752- 92 1.89 108 1.89 88 1.89 82 1.90 22 3.09 30 3.09 38 3.09 46 3.09 2 3.09 34 3.09 23 3.09 43 3.09 27 3.09 44 3.09 28 3.09 24 3.09 19 0.250 0.000 0.002- 74 1.89 90 1.89 86 1.89 83 1.90 15 3.09 31 3.09 3 3.09 35 3.09 7 3.09 23 3.09 10 3.09 26 3.09 22 3.09 17 3.09 1 3.09 29 3.09 20 0.250 1.000 0.502- 65 1.89 81 1.89 93 1.89 84 1.90 8 3.09 24 3.09 16 3.09 32 3.09 4 3.09 36 3.09 29 3.09 1 3.09 17 3.09 26 3.09 10 3.09 22 3.09 21 0.250 0.333 0.252- 71 1.89 87 1.89 91 1.89 85 1.90 1 3.09 17 3.09 9 3.09 25 3.09 5 3.09 37 3.09 28 3.09 24 3.09 8 3.09 7 3.09 23 3.09 27 3.09 22 0.250 0.167 0.752- 72 1.89 88 1.89 84 1.89 86 1.90 2 3.09 10 3.09 18 3.09 26 3.09 6 3.09 38 3.09 19 3.09 7 3.09 23 3.09 8 3.09 24 3.09 20 3.09 23 0.375 0.250 0.002- 86 1.89 102 1.89 82 1.89 87 1.90 27 3.09 43 3.09 39 3.09 7 3.09 19 3.09 35 3.09 18 3.09 22 3.09 38 3.09 37 3.09 21 3.09 17 3.09 24 0.375 0.250 0.502- 81 1.89 85 1.89 101 1.89 88 1.90 20 3.09 36 3.09 28 3.09 44 3.09 40 3.09 8 3.09 17 3.09 21 3.09 37 3.09 22 3.09 38 3.09 18 3.09 25 0.375 0.583 0.252- 91 1.89 107 1.89 95 1.89 89 1.90 21 3.09 29 3.09 37 3.09 45 3.09 41 3.09 9 3.09 32 3.09 44 3.09 28 3.09 27 3.09 43 3.09 31 3.09 26 0.375 0.917 0.752- 84 1.89 100 1.89 96 1.89 90 1.90 22 3.09 30 3.09 38 3.09 46 3.09 42 3.09 10 3.09 31 3.09 35 3.09 19 3.09 36 3.09 20 3.09 32 3.09 27 0.250 0.500 0.002- 66 1.89 82 1.89 94 1.89 91 1.90 7 3.09 15 3.09 23 3.09 31 3.09 11 3.09 43 3.09 30 3.09 2 3.09 18 3.09 25 3.09 9 3.09 21 3.09 28 0.250 0.500 0.502- 73 1.89 89 1.89 85 1.89 92 1.90 8 3.09 16 3.09 24 3.09 32 3.09 12 3.09 44 3.09 21 3.09 9 3.09 25 3.09 18 3.09 2 3.09 30 3.09 29 0.250 0.833 0.252- 79 1.89 95 1.89 83 1.89 93 1.90 9 3.09 25 3.09 17 3.09 1 3.09 13 3.09 45 3.09 20 3.09 32 3.09 16 3.09 15 3.09 31 3.09 19 3.09 30 0.250 0.667 0.752- 80 1.89 96 1.89 92 1.89 94 1.90 2 3.09 10 3.09 18 3.09 26 3.09 14 3.09 46 3.09 27 3.09 31 3.09 15 3.09 32 3.09 16 3.09 28 3.09 31 0.375 0.750 0.002- 94 1.89 110 1.89 90 1.89 95 1.90 19 3.09 35 3.09 27 3.09 43 3.09 15 3.09 47 3.09 26 3.09 46 3.09 30 3.09 29 3.09 45 3.09 25 3.09 32 0.375 0.750 0.502- 93 1.89 109 1.89 89 1.89 96 1.90 28 3.09 44 3.09 36 3.09 20 3.09 16 3.09 48 3.09 25 3.09 45 3.09 29 3.09 46 3.09 30 3.09 26 3.09 33 0.625 0.083 0.252- 103 1.89 99 1.89 115 1.89 97 1.90 37 3.09 53 3.09 45 3.09 61 3.09 17 3.09 49 3.09 40 3.09 36 3.09 52 3.09 51 3.09 35 3.09 39 3.09 34 0.625 0.417 0.752- 108 1.89 124 1.89 104 1.89 98 1.90 38 3.09 46 3.09 54 3.09 62 3.09 18 3.09 50 3.09 39 3.09 59 3.09 43 3.09 60 3.09 44 3.09 40 3.09 35 0.500 0.000 0.002- 90 1.89 106 1.89 102 1.89 99 1.90 31 3.09 47 3.09 19 3.09 51 3.09 23 3.09 39 3.09 26 3.09 42 3.09 38 3.09 33 3.09 17 3.09 45 3.09 36 0.500 1.000 0.502- 81 1.89 97 1.89 109 1.89 100 1.90 24 3.09 40 3.09 32 3.09 48 3.09 20 3.09 52 3.09 45 3.09 17 3.09 33 3.09 42 3.09 26 3.09 38 3.09 37 0.500 0.333 0.252- 87 1.89 103 1.89 107 1.89 101 1.90 17 3.09 33 3.09 25 3.09 41 3.09 21 3.09 53 3.09 44 3.09 40 3.09 24 3.09 23 3.09 39 3.09 43 3.09 38 0.500 0.167 0.752- 88 1.89 104 1.89 100 1.89 102 1.90 18 3.09 26 3.09 34 3.09 42 3.09 22 3.09 54 3.09 35 3.09 23 3.09 39 3.09 24 3.09 40 3.09 36 3.09 39 0.625 0.250 0.002- 102 1.89 118 1.89 98 1.89 103 1.90 43 3.09 59 3.09 55 3.09 23 3.09 35 3.09 51 3.09 34 3.09 38 3.09 54 3.09 53 3.09 37 3.09 33 3.09 40 0.625 0.250 0.502- 97 1.89 101 1.89 117 1.89 104 1.90 36 3.09 52 3.09 44 3.09 60 3.09 56 3.09 24 3.09 33 3.09 37 3.09 53 3.09 38 3.09 54 3.09 34 3.09 41 0.625 0.583 0.252- 107 1.89 123 1.89 111 1.89 105 1.90 37 3.09 45 3.09 53 3.09 61 3.09 57 3.09 25 3.09 48 3.09 60 3.09 44 3.09 43 3.09 59 3.09 47 3.09 42 0.625 0.917 0.752- 100 1.89 116 1.89 112 1.89 106 1.90 38 3.09 46 3.09 54 3.09 62 3.09 58 3.09 26 3.09 47 3.09 51 3.09 35 3.09 52 3.09 36 3.09 48 3.09 43 0.500 0.500 0.002- 82 1.89 98 1.89 110 1.89 107 1.90 23 3.09 31 3.09 39 3.09 47 3.09 27 3.09 59 3.09 46 3.09 18 3.09 34 3.09 41 3.09 25 3.09 37 3.09 44 0.500 0.500 0.502- 89 1.89 105 1.89 101 1.89 108 1.90 24 3.09 32 3.09 40 3.09 48 3.09 28 3.09 60 3.09 37 3.09 25 3.09 41 3.09 34 3.09 18 3.09 46 3.09 45 0.500 0.833 0.252- 95 1.89 111 1.89 99 1.89 109 1.90 25 3.09 41 3.09 33 3.09 17 3.09 29 3.09 61 3.09 36 3.09 48 3.09 32 3.09 31 3.09 47 3.09 35 3.09 46 0.500 0.667 0.752- 96 1.89 112 1.89 108 1.89 110 1.90 18 3.09 26 3.09 34 3.09 42 3.09 30 3.09 62 3.09 43 3.09 47 3.09 31 3.09 48 3.09 32 3.09 44 3.09 47 0.625 0.750 0.002- 110 1.89 126 1.89 106 1.89 111 1.90 35 3.09 51 3.09 43 3.09 59 3.09 31 3.09 63 3.09 42 3.09 62 3.09 46 3.09 45 3.09 61 3.09 41 3.09 48 0.625 0.750 0.502- 109 1.89 125 1.89 105 1.89 112 1.90 44 3.09 60 3.09 52 3.09 36 3.09 32 3.09 64 3.09 41 3.09 61 3.09 45 3.09 62 3.09 46 3.09 42 3.09 49 0.875 0.083 0.252- 119 1.89 115 1.89 67 1.89 113 1.90 53 3.09 5 3.09 61 3.09 13 3.09 1 3.09 33 3.09 56 3.09 52 3.09 4 3.09 51 3.09 3 3.09 55 3.09 50 0.875 0.417 0.752- 124 1.89 76 1.89 120 1.89 114 1.90 54 3.09 62 3.09 6 3.09 14 3.09 2 3.09 34 3.09 55 3.09 59 3.09 11 3.09 60 3.09 12 3.09 56 3.09 51 0.750 0.000 0.002- 106 1.89 122 1.89 118 1.89 115 1.90 47 3.09 63 3.09 35 3.09 3 3.09 55 3.09 39 3.09 58 3.09 42 3.09 54 3.09 33 3.09 49 3.09 61 3.09 52 0.750 1.000 0.502- 97 1.89 113 1.89 125 1.89 116 1.90 40 3.09 56 3.09 48 3.09 64 3.09 36 3.09 4 3.09 61 3.09 49 3.09 33 3.09 42 3.09 58 3.09 54 3.09 53 0.750 0.333 0.252- 103 1.89 119 1.89 123 1.89 117 1.90 33 3.09 49 3.09 41 3.09 57 3.09 37 3.09 5 3.09 60 3.09 40 3.09 56 3.09 55 3.09 39 3.09 59 3.09 54 0.750 0.167 0.752- 104 1.89 120 1.89 116 1.89 118 1.90 34 3.09 42 3.09 50 3.09 58 3.09 38 3.09 6 3.09 51 3.09 55 3.09 39 3.09 56 3.09 40 3.09 52 3.09 55 0.875 0.250 0.002- 118 1.89 70 1.89 114 1.89 119 1.90 59 3.09 11 3.09 39 3.09 7 3.09 51 3.09 3 3.09 50 3.09 54 3.09 6 3.09 53 3.09 5 3.09 49 3.09 56 0.875 0.250 0.502- 113 1.89 117 1.89 69 1.89 120 1.90 52 3.09 4 3.09 60 3.09 12 3.09 8 3.09 40 3.09 49 3.09 53 3.09 5 3.09 54 3.09 6 3.09 50 3.09 57 0.875 0.583 0.252- 123 1.89 75 1.89 127 1.89 121 1.90 53 3.09 61 3.09 5 3.09 13 3.09 9 3.09 41 3.09 64 3.09 60 3.09 12 3.09 59 3.09 11 3.09 63 3.09 58 0.875 0.917 0.752- 116 1.89 68 1.89 128 1.89 122 1.90 54 3.09 62 3.09 6 3.09 14 3.09 10 3.09 42 3.09 63 3.09 51 3.09 3 3.09 52 3.09 4 3.09 64 3.09 59 0.750 0.500 0.002- 98 1.89 114 1.89 126 1.89 123 1.90 39 3.09 47 3.09 55 3.09 63 3.09 43 3.09 11 3.09 62 3.09 50 3.09 34 3.09 41 3.09 57 3.09 53 3.09 60 0.750 0.500 0.502- 105 1.89 121 1.89 117 1.89 124 1.90 40 3.09 48 3.09 56 3.09 64 3.09 44 3.09 12 3.09 53 3.09 57 3.09 41 3.09 34 3.09 50 3.09 62 3.09 61 0.750 0.833 0.252- 111 1.89 127 1.89 115 1.89 125 1.90 41 3.09 57 3.09 49 3.09 33 3.09 45 3.09 13 3.09 52 3.09 48 3.09 64 3.09 63 3.09 47 3.09 51 3.09 62 0.750 0.667 0.752- 112 1.89 128 1.89 124 1.89 126 1.90 34 3.09 42 3.09 50 3.09 58 3.09 46 3.09 14 3.09 59 3.09 47 3.09 63 3.09 48 3.09 64 3.09 60 3.09 63 0.875 0.750 0.002- 126 1.89 78 1.89 122 1.89 127 1.90 51 3.09 3 3.09 59 3.09 11 3.09 15 3.09 47 3.09 58 3.09 62 3.09 14 3.09 61 3.09 13 3.09 57 3.09 64 0.875 0.750 0.502- 125 1.89 77 1.89 121 1.89 128 1.90 60 3.09 12 3.09 52 3.09 4 3.09 16 3.09 48 3.09 57 3.09 61 3.09 13 3.09 62 3.09 14 3.09 58 3.09 65 0.125 0.083 0.440- 8 1.89 4 1.89 20 1.89 1 1.90 66 0.125 0.417 0.940- 11 1.89 27 1.89 7 1.89 2 1.90 67 0.000 0.000 0.189- 1 1.89 49 1.89 13 1.89 3 1.90 68 0.000 1.000 0.689- 10 1.89 58 1.89 6 1.89 4 1.90 69 0.000 0.333 0.440- 8 1.89 56 1.89 12 1.89 5 1.90 70 0.000 0.167 0.940- 7 1.89 55 1.89 3 1.89 6 1.90 71 0.125 0.250 0.189- 1 1.89 5 1.89 21 1.89 7 1.90 72 0.125 0.250 0.689- 6 1.89 22 1.89 2 1.89 8 1.90 73 0.125 0.583 0.440- 12 1.89 28 1.89 16 1.89 9 1.90 74 0.125 0.917 0.940- 3 1.89 19 1.89 15 1.89 10 1.90 75 0.000 0.500 0.189- 9 1.89 57 1.89 5 1.89 11 1.90 76 0.000 0.500 0.689- 2 1.89 50 1.89 14 1.89 12 1.90 77 0.000 0.833 0.440- 16 1.89 64 1.89 4 1.89 13 1.90 78 0.000 0.667 0.940- 15 1.89 63 1.89 11 1.89 14 1.90 79 0.125 0.750 0.189- 13 1.89 29 1.89 9 1.89 15 1.90 80 0.125 0.750 0.689- 14 1.89 30 1.89 10 1.89 16 1.90 81 0.375 0.083 0.440- 24 1.89 20 1.89 36 1.89 17 1.90 82 0.375 0.417 0.940- 27 1.89 43 1.89 23 1.89 18 1.90 83 0.250 0.000 0.189- 1 1.89 17 1.89 29 1.89 19 1.90 84 0.250 1.000 0.689- 10 1.89 26 1.89 22 1.89 20 1.90 85 0.250 0.333 0.440- 8 1.89 24 1.89 28 1.89 21 1.90 86 0.250 0.167 0.940- 7 1.89 23 1.89 19 1.89 22 1.90 87 0.375 0.250 0.189- 17 1.89 21 1.89 37 1.89 23 1.90 88 0.375 0.250 0.689- 22 1.89 38 1.89 18 1.89 24 1.90 89 0.375 0.583 0.440- 28 1.89 44 1.89 32 1.89 25 1.90 90 0.375 0.917 0.940- 19 1.89 35 1.89 31 1.89 26 1.90 91 0.250 0.500 0.189- 9 1.89 25 1.89 21 1.89 27 1.90 92 0.250 0.500 0.689- 2 1.89 18 1.89 30 1.89 28 1.90 93 0.250 0.833 0.440- 16 1.89 32 1.89 20 1.89 29 1.90 94 0.250 0.667 0.940- 15 1.89 31 1.89 27 1.89 30 1.90 95 0.375 0.750 0.189- 29 1.89 45 1.89 25 1.89 31 1.90 96 0.375 0.750 0.689- 30 1.89 46 1.89 26 1.89 32 1.90 97 0.625 0.083 0.440- 40 1.89 36 1.89 52 1.89 33 1.90 98 0.625 0.417 0.940- 43 1.89 59 1.89 39 1.89 34 1.90 99 0.500 0.000 0.189- 17 1.89 33 1.89 45 1.89 35 1.90 100 0.500 1.000 0.689- 26 1.89 42 1.89 38 1.89 36 1.90 101 0.500 0.333 0.440- 24 1.89 40 1.89 44 1.89 37 1.90 102 0.500 0.167 0.940- 23 1.89 39 1.89 35 1.89 38 1.90 103 0.625 0.250 0.189- 33 1.89 37 1.89 53 1.89 39 1.90 104 0.625 0.250 0.689- 38 1.89 54 1.89 34 1.89 40 1.90 105 0.625 0.583 0.440- 44 1.89 60 1.89 48 1.89 41 1.90 106 0.625 0.917 0.940- 35 1.89 51 1.89 47 1.89 42 1.90 107 0.500 0.500 0.189- 25 1.89 41 1.89 37 1.89 43 1.90 108 0.500 0.500 0.689- 18 1.89 34 1.89 46 1.89 44 1.90 109 0.500 0.833 0.440- 32 1.89 48 1.89 36 1.89 45 1.90 110 0.500 0.667 0.940- 31 1.89 47 1.89 43 1.89 46 1.90 111 0.625 0.750 0.189- 45 1.89 61 1.89 41 1.89 47 1.90 112 0.625 0.750 0.689- 46 1.89 62 1.89 42 1.89 48 1.90 113 0.875 0.083 0.440- 56 1.89 52 1.89 4 1.89 49 1.90 114 0.875 0.417 0.940- 59 1.89 11 1.89 55 1.89 50 1.90 115 0.750 0.000 0.189- 33 1.89 49 1.89 61 1.89 51 1.90 116 0.750 1.000 0.689- 42 1.89 58 1.89 54 1.89 52 1.90 117 0.750 0.333 0.440- 40 1.89 56 1.89 60 1.89 53 1.90 118 0.750 0.167 0.940- 39 1.89 55 1.89 51 1.89 54 1.90 119 0.875 0.250 0.189- 49 1.89 53 1.89 5 1.89 55 1.90 120 0.875 0.250 0.689- 54 1.89 6 1.89 50 1.89 56 1.90 121 0.875 0.583 0.440- 60 1.89 12 1.89 64 1.89 57 1.90 122 0.875 0.917 0.940- 51 1.89 3 1.89 63 1.89 58 1.90 123 0.750 0.500 0.189- 41 1.89 57 1.89 53 1.89 59 1.90 124 0.750 0.500 0.689- 34 1.89 50 1.89 62 1.89 60 1.90 125 0.750 0.833 0.440- 48 1.89 64 1.89 52 1.89 61 1.90 126 0.750 0.667 0.940- 47 1.89 63 1.89 59 1.89 62 1.90 127 0.875 0.750 0.189- 61 1.89 13 1.89 57 1.89 63 1.90 128 0.875 0.750 0.689- 62 1.89 14 1.89 58 1.89 64 1.90 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1335.8603 direct lattice vectors reciprocal lattice vectors 12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000 0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000 0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925 length of vectors 12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925 position of ions in fractional coordinates (direct lattice) 0.125000000 0.083333400 0.251884000 0.125000000 0.416667000 0.751884000 0.000000000 0.000000000 0.001830000 0.000000000 0.999999216 0.501826000 0.000000000 0.333333000 0.251884000 0.000000000 0.166667000 0.751884000 0.125000000 0.250001000 0.001830000 0.125000000 0.249999000 0.501826000 0.125000000 0.583333000 0.251884000 0.125000000 0.916667000 0.751884000 0.000000000 0.500001000 0.001830000 0.000000000 0.499999000 0.501826000 0.000000000 0.833333000 0.251884000 0.000000000 0.666667000 0.751884000 0.125000000 0.750001000 0.001830000 0.125000000 0.749999000 0.501826000 0.375000000 0.083333400 0.251884000 0.375000000 0.416667000 0.751884000 0.250000000 0.000000000 0.001830000 0.250000000 0.999999216 0.501826000 0.250000000 0.333333000 0.251884000 0.250000000 0.166667000 0.751884000 0.375000000 0.250001000 0.001830000 0.375000000 0.249999000 0.501826000 0.375000000 0.583333000 0.251884000 0.375000000 0.916667000 0.751884000 0.250000000 0.500001000 0.001830000 0.250000000 0.499999000 0.501826000 0.250000000 0.833333000 0.251884000 0.250000000 0.666667000 0.751884000 0.375000000 0.750001000 0.001830000 0.375000000 0.749999000 0.501826000 0.625000000 0.083333400 0.251884000 0.625000000 0.416667000 0.751884000 0.500000000 0.000000000 0.001830000 0.500000000 0.999999216 0.501826000 0.500000000 0.333333000 0.251884000 0.500000000 0.166667000 0.751884000 0.625000000 0.250001000 0.001830000 0.625000000 0.249999000 0.501826000 0.625000000 0.583333000 0.251884000 0.625000000 0.916667000 0.751884000 0.500000000 0.500001000 0.001830000 0.500000000 0.499999000 0.501826000 0.500000000 0.833333000 0.251884000 0.500000000 0.666667000 0.751884000 0.625000000 0.750001000 0.001830000 0.625000000 0.749999000 0.501826000 0.875000000 0.083333400 0.251884000 0.875000000 0.416667000 0.751884000 0.750000000 0.000000000 0.001830000 0.750000000 0.999999216 0.501826000 0.750000000 0.333333000 0.251884000 0.750000000 0.166667000 0.751884000 0.875000000 0.250001000 0.001830000 0.875000000 0.249999000 0.501826000 0.875000000 0.583333000 0.251884000 0.875000000 0.916667000 0.751884000 0.750000000 0.500001000 0.001830000 0.750000000 0.499999000 0.501826000 0.750000000 0.833333000 0.251884000 0.750000000 0.666667000 0.751884000 0.875000000 0.750001000 0.001830000 0.875000000 0.749999000 0.501826000 0.125000000 0.083332400 0.439919000 0.125000000 0.416668000 0.939919000 0.000000000 0.000000000 0.189274000 0.000000000 0.999999953 0.689274000 0.000000000 0.333332000 0.439919000 0.000000000 0.166668000 0.939919000 0.125000000 0.250000000 0.189274000 0.125000000 0.250000000 0.689274000 0.125000000 0.583332000 0.439919000 0.125000000 0.916668000 0.939919000 0.000000000 0.500000000 0.189274000 0.000000000 0.500000000 0.689274000 0.000000000 0.833332000 0.439919000 0.000000000 0.666668000 0.939919000 0.125000000 0.750000000 0.189274000 0.125000000 0.750000000 0.689274000 0.375000000 0.083332400 0.439919000 0.375000000 0.416668000 0.939919000 0.250000000 0.000000000 0.189274000 0.250000000 0.999999953 0.689274000 0.250000000 0.333332000 0.439919000 0.250000000 0.166668000 0.939919000 0.375000000 0.250000000 0.189274000 0.375000000 0.250000000 0.689274000 0.375000000 0.583332000 0.439919000 0.375000000 0.916668000 0.939919000 0.250000000 0.500000000 0.189274000 0.250000000 0.500000000 0.689274000 0.250000000 0.833332000 0.439919000 0.250000000 0.666668000 0.939919000 0.375000000 0.750000000 0.189274000 0.375000000 0.750000000 0.689274000 0.625000000 0.083332400 0.439919000 0.625000000 0.416668000 0.939919000 0.500000000 0.000000000 0.189274000 0.500000000 0.999999953 0.689274000 0.500000000 0.333332000 0.439919000 0.500000000 0.166668000 0.939919000 0.625000000 0.250000000 0.189274000 0.625000000 0.250000000 0.689274000 0.625000000 0.583332000 0.439919000 0.625000000 0.916668000 0.939919000 0.500000000 0.500000000 0.189274000 0.500000000 0.500000000 0.689274000 0.500000000 0.833332000 0.439919000 0.500000000 0.666668000 0.939919000 0.625000000 0.750000000 0.189274000 0.625000000 0.750000000 0.689274000 0.875000000 0.083332400 0.439919000 0.875000000 0.416668000 0.939919000 0.750000000 0.000000000 0.189274000 0.750000000 0.999999953 0.689274000 0.750000000 0.333332000 0.439919000 0.750000000 0.166668000 0.939919000 0.875000000 0.250000000 0.189274000 0.875000000 0.250000000 0.689274000 0.875000000 0.583332000 0.439919000 0.875000000 0.916668000 0.939919000 0.750000000 0.500000000 0.189274000 0.750000000 0.500000000 0.689274000 0.750000000 0.833332000 0.439919000 0.750000000 0.666668000 0.939919000 0.875000000 0.750000000 0.189274000 0.875000000 0.750000000 0.689274000 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 0.08333340 0.25188400 0.12500000 0.41666700 0.75188400 0.00000000 0.00000000 0.00183000 0.00000000 0.99999922 0.50182600 0.00000000 0.33333300 0.25188400 0.00000000 0.16666700 0.75188400 0.12500000 0.25000100 0.00183000 0.12500000 0.24999900 0.50182600 0.12500000 0.58333300 0.25188400 0.12500000 0.91666700 0.75188400 0.00000000 0.50000100 0.00183000 0.00000000 0.49999900 0.50182600 0.00000000 0.83333300 0.25188400 0.00000000 0.66666700 0.75188400 0.12500000 0.75000100 0.00183000 0.12500000 0.74999900 0.50182600 0.37500000 0.08333340 0.25188400 0.37500000 0.41666700 0.75188400 0.25000000 0.00000000 0.00183000 0.25000000 0.99999922 0.50182600 0.25000000 0.33333300 0.25188400 0.25000000 0.16666700 0.75188400 0.37500000 0.25000100 0.00183000 0.37500000 0.24999900 0.50182600 0.37500000 0.58333300 0.25188400 0.37500000 0.91666700 0.75188400 0.25000000 0.50000100 0.00183000 0.25000000 0.49999900 0.50182600 0.25000000 0.83333300 0.25188400 0.25000000 0.66666700 0.75188400 0.37500000 0.75000100 0.00183000 0.37500000 0.74999900 0.50182600 0.62500000 0.08333340 0.25188400 0.62500000 0.41666700 0.75188400 0.50000000 0.00000000 0.00183000 0.50000000 0.99999922 0.50182600 0.50000000 0.33333300 0.25188400 0.50000000 0.16666700 0.75188400 0.62500000 0.25000100 0.00183000 0.62500000 0.24999900 0.50182600 0.62500000 0.58333300 0.25188400 0.62500000 0.91666700 0.75188400 0.50000000 0.50000100 0.00183000 0.50000000 0.49999900 0.50182600 0.50000000 0.83333300 0.25188400 0.50000000 0.66666700 0.75188400 0.62500000 0.75000100 0.00183000 0.62500000 0.74999900 0.50182600 0.87500000 0.08333340 0.25188400 0.87500000 0.41666700 0.75188400 0.75000000 0.00000000 0.00183000 0.75000000 0.99999922 0.50182600 0.75000000 0.33333300 0.25188400 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0.99999995 0.68927400 0.25000000 0.33333200 0.43991900 0.25000000 0.16666800 0.93991900 0.37500000 0.25000000 0.18927400 0.37500000 0.25000000 0.68927400 0.37500000 0.58333200 0.43991900 0.37500000 0.91666800 0.93991900 0.25000000 0.50000000 0.18927400 0.25000000 0.50000000 0.68927400 0.25000000 0.83333200 0.43991900 0.25000000 0.66666800 0.93991900 0.37500000 0.75000000 0.18927400 0.37500000 0.75000000 0.68927400 0.62500000 0.08333240 0.43991900 0.62500000 0.41666800 0.93991900 0.50000000 0.00000000 0.18927400 0.50000000 0.99999995 0.68927400 0.50000000 0.33333200 0.43991900 0.50000000 0.16666800 0.93991900 0.62500000 0.25000000 0.18927400 0.62500000 0.25000000 0.68927400 0.62500000 0.58333200 0.43991900 0.62500000 0.91666800 0.93991900 0.50000000 0.50000000 0.18927400 0.50000000 0.50000000 0.68927400 0.50000000 0.83333200 0.43991900 0.50000000 0.66666800 0.93991900 0.62500000 0.75000000 0.18927400 0.62500000 0.75000000 0.68927400 0.87500000 0.08333240 0.43991900 0.87500000 0.41666800 0.93991900 0.75000000 0.00000000 0.18927400 0.75000000 0.99999995 0.68927400 0.75000000 0.33333200 0.43991900 0.75000000 0.16666800 0.93991900 0.87500000 0.25000000 0.18927400 0.87500000 0.25000000 0.68927400 0.87500000 0.58333200 0.43991900 0.87500000 0.91666800 0.93991900 0.75000000 0.50000000 0.18927400 0.75000000 0.50000000 0.68927400 0.75000000 0.83333200 0.43991900 0.75000000 0.66666800 0.93991900 0.87500000 0.75000000 0.18927400 0.87500000 0.75000000 0.68927400 position of ions in cartesian coordinates (Angst): 1.54402500 0.89144238 2.54649686 1.54402500 4.45721190 7.60139686 0.00000000 0.00000000 0.01850093 0.00000000 10.69729162 5.07336049 0.00000000 3.56576310 2.54649686 0.00000000 1.78288690 7.60139686 1.54402500 2.67433570 0.01850093 1.54402500 2.67431430 5.07336049 1.54402500 6.24008810 2.54649686 1.54402500 9.80586190 7.60139686 0.00000000 5.34866070 0.01850093 0.00000000 5.34863930 5.07336049 0.00000000 8.91441310 2.54649686 0.00000000 7.13153690 7.60139686 1.54402500 8.02298570 0.01850093 1.54402500 8.02296430 5.07336049 4.63207500 0.89144238 2.54649686 4.63207500 4.45721190 7.60139686 3.08805000 0.00000000 0.01850093 3.08805000 10.69729162 5.07336049 3.08805000 3.56576310 2.54649686 3.08805000 1.78288690 7.60139686 4.63207500 2.67433570 0.01850093 4.63207500 2.67431430 5.07336049 4.63207500 6.24008810 2.54649686 4.63207500 9.80586190 7.60139686 3.08805000 5.34866070 0.01850093 3.08805000 5.34863930 5.07336049 3.08805000 8.91441310 2.54649686 3.08805000 7.13153690 7.60139686 4.63207500 8.02298570 0.01850093 4.63207500 8.02296430 5.07336049 7.72012500 0.89144238 2.54649686 7.72012500 4.45721190 7.60139686 6.17610000 0.00000000 0.01850093 6.17610000 10.69729162 5.07336049 6.17610000 3.56576310 2.54649686 6.17610000 1.78288690 7.60139686 7.72012500 2.67433570 0.01850093 7.72012500 2.67431430 5.07336049 7.72012500 6.24008810 2.54649686 7.72012500 9.80586190 7.60139686 6.17610000 5.34866070 0.01850093 6.17610000 5.34863930 5.07336049 6.17610000 8.91441310 2.54649686 6.17610000 7.13153690 7.60139686 7.72012500 8.02298570 0.01850093 7.72012500 8.02296430 5.07336049 10.80817500 0.89144238 2.54649686 10.80817500 4.45721190 7.60139686 9.26415000 0.00000000 0.01850093 9.26415000 10.69729162 5.07336049 9.26415000 3.56576310 2.54649686 9.26415000 1.78288690 7.60139686 10.80817500 2.67433570 0.01850093 10.80817500 2.67431430 5.07336049 10.80817500 6.24008810 2.54649686 10.80817500 9.80586190 7.60139686 9.26415000 5.34866070 0.01850093 9.26415000 5.34863930 5.07336049 9.26415000 8.91441310 2.54649686 9.26415000 7.13153690 7.60139686 10.80817500 8.02298570 0.01850093 10.80817500 8.02296430 5.07336049 1.54402500 0.89143168 4.44749311 1.54402500 4.45722260 9.50239311 0.00000000 0.00000000 1.91352229 0.00000000 10.69729950 6.96842229 0.00000000 3.56575240 4.44749311 0.00000000 1.78289760 9.50239311 1.54402500 2.67432500 1.91352229 1.54402500 2.67432500 6.96842229 1.54402500 6.24007740 4.44749311 1.54402500 9.80587260 9.50239311 0.00000000 5.34865000 1.91352229 0.00000000 5.34865000 6.96842229 0.00000000 8.91440240 4.44749311 0.00000000 7.13154760 9.50239311 1.54402500 8.02297500 1.91352229 1.54402500 8.02297500 6.96842229 4.63207500 0.89143168 4.44749311 4.63207500 4.45722260 9.50239311 3.08805000 0.00000000 1.91352229 3.08805000 10.69729950 6.96842229 3.08805000 3.56575240 4.44749311 3.08805000 1.78289760 9.50239311 4.63207500 2.67432500 1.91352229 4.63207500 2.67432500 6.96842229 4.63207500 6.24007740 4.44749311 4.63207500 9.80587260 9.50239311 3.08805000 5.34865000 1.91352229 3.08805000 5.34865000 6.96842229 3.08805000 8.91440240 4.44749311 3.08805000 7.13154760 9.50239311 4.63207500 8.02297500 1.91352229 4.63207500 8.02297500 6.96842229 7.72012500 0.89143168 4.44749311 7.72012500 4.45722260 9.50239311 6.17610000 0.00000000 1.91352229 6.17610000 10.69729950 6.96842229 6.17610000 3.56575240 4.44749311 6.17610000 1.78289760 9.50239311 7.72012500 2.67432500 1.91352229 7.72012500 2.67432500 6.96842229 7.72012500 6.24007740 4.44749311 7.72012500 9.80587260 9.50239311 6.17610000 5.34865000 1.91352229 6.17610000 5.34865000 6.96842229 6.17610000 8.91440240 4.44749311 6.17610000 7.13154760 9.50239311 7.72012500 8.02297500 1.91352229 7.72012500 8.02297500 6.96842229 10.80817500 0.89143168 4.44749311 10.80817500 4.45722260 9.50239311 9.26415000 0.00000000 1.91352229 9.26415000 10.69729950 6.96842229 9.26415000 3.56575240 4.44749311 9.26415000 1.78289760 9.50239311 10.80817500 2.67432500 1.91352229 10.80817500 2.67432500 6.96842229 10.80817500 6.24007740 4.44749311 10.80817500 9.80587260 9.50239311 9.26415000 5.34865000 1.91352229 9.26415000 5.34865000 6.96842229 9.26415000 8.91440240 4.44749311 9.26415000 7.13154760 9.50239311 10.80817500 8.02297500 1.91352229 10.80817500 8.02297500 6.96842229 -------------------------------------------------------------------------------------------------------- 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 1.0326: real time 3.6672 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 9986 (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 0.0756: real time 0.0756 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.0735: real time 0.0787 SETDIJ: cpu time 0.0783: real time 0.0785 EDDAV: cpu time 18.2433: real time 18.3152 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.8377: real time 0.8391 MIXING: cpu time 0.0473: real time 0.0474 -------------------------------------------- LOOP: cpu time 19.2855: real time 19.3643 eigenvalue-minimisations : 10446 total energy-change (2. order) :-0.9536033E+03 (-0.1193410E+03) number of electron 512.0000056 magnetization augmentation part -8.0703635 magnetization Broyden mixing: rms(total) = 0.23163E+01 rms(broyden)= 0.23161E+01 rms(prec ) = 0.23558E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.35599502 -Hartree energ DENC = -2058.24286055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.01385571 PAW double counting = 86399.29651080 -85320.59943539 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1104.74486134 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.60326558 eV energy without entropy = -953.60326558 energy(sigma->0) = -953.60326558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- POTLOK: cpu time 0.0599: real time 0.0599 SETDIJ: cpu time 0.0802: real time 0.0804 EDDAV: cpu time 18.0816: real time 18.1350 DOS: cpu time 0.0052: real time 0.0052 CHARGE: cpu time 0.7729: real time 0.7774 MIXING: cpu time 0.0452: real time 0.0451 -------------------------------------------- LOOP: cpu time 19.0449: real time 19.1030 eigenvalue-minimisations : 10646 total energy-change (2. order) :-0.1095744E+02 (-0.1225177E+02) number of electron 512.0000059 magnetization augmentation part -7.8017516 magnetization Broyden mixing: rms(total) = 0.17338E+01 rms(broyden)= 0.17337E+01 rms(prec ) = 0.17524E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8778 1.8778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.35599502 -Hartree energ DENC = -2039.02824524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.68201855 PAW double counting = 81128.59520974 -80049.76924737 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1075.77575801 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.56070379 eV energy without entropy = -964.56070379 energy(sigma->0) = -964.56070379 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- POTLOK: cpu time 0.0442: real time 0.0443 SETDIJ: cpu time 0.0794: real time 0.0795 EDDAV: cpu time 17.8608: real time 17.9031 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 0.7921: real time 0.7927 MIXING: cpu time 0.0456: real time 0.0457 -------------------------------------------- LOOP: cpu time 18.8274: real time 18.8706 eigenvalue-minimisations : 10542 total energy-change (2. order) : 0.3295990E+00 (-0.3581715E+00) number of electron 512.0000058 magnetization augmentation part -7.9112693 magnetization Broyden mixing: rms(total) = 0.49484E+00 rms(broyden)= 0.49484E+00 rms(prec ) = 0.49656E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7318 0.9800 2.4835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.35599502 -Hartree energ DENC = -2062.98315308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.45638209 PAW double counting = 70112.15963932 -69033.80683570 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1098.75906006 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.23110479 eV energy without entropy = -964.23110479 energy(sigma->0) = -964.23110479 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- POTLOK: cpu time 0.0574: real time 0.0573 SETDIJ: cpu time 0.0817: real time 0.0818 EDDAV: cpu time 18.3655: real time 18.4093 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.7892: real time 0.7899 MIXING: cpu time 0.0522: real time 0.0523 -------------------------------------------- LOOP: cpu time 19.3515: real time 19.3960 eigenvalue-minimisations : 10920 total energy-change (2. order) :-0.4645445E-01 (-0.4627793E-01) number of electron 512.0000058 magnetization augmentation part -7.9130549 magnetization Broyden mixing: rms(total) = 0.92041E-01 rms(broyden)= 0.92036E-01 rms(prec ) = 0.10565E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6416 2.4588 0.9694 1.4966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.35599502 -Hartree energ DENC = -2062.03650918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.38518093 PAW double counting = 66088.37941880 -65010.18086886 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1097.99141655 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.27755924 eV energy without entropy = -964.27755924 energy(sigma->0) = -964.27755924 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- POTLOK: cpu time 0.0552: real time 0.0553 SETDIJ: cpu time 0.0819: real time 0.0819 EDDAV: cpu time 17.8747: real time 17.9190 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.7785: real time 0.7793 MIXING: cpu time 0.0348: real time 0.0349 -------------------------------------------- LOOP: cpu time 18.8304: real time 18.8758 eigenvalue-minimisations : 10487 total energy-change (2. order) : 0.1916782E-01 (-0.7804506E-02) number of electron 512.0000059 magnetization augmentation part -7.8745141 magnetization Broyden mixing: rms(total) = 0.29228E-01 rms(broyden)= 0.29220E-01 rms(prec ) = 0.31344E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5955 2.5475 0.9761 1.4291 1.4291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.35599502 -Hartree energ DENC = -2057.11899058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.01106924 PAW double counting = 65942.71338781 -64864.49132766 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1093.44366726 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.25839142 eV energy without entropy = -964.25839142 energy(sigma->0) = -964.25839142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.0515: real time 0.0516 SETDIJ: cpu time 0.0833: real time 0.0833 EDDAV: cpu time 17.8675: real time 17.9237 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.7888: real time 0.7895 MIXING: cpu time 0.0471: real time 0.0472 -------------------------------------------- LOOP: cpu time 18.8436: real time 18.9005 eigenvalue-minimisations : 10405 total energy-change (2. order) :-0.1715288E-03 (-0.1067533E-02) number of electron 512.0000059 magnetization augmentation part -7.8810275 magnetization Broyden mixing: rms(total) = 0.90402E-02 rms(broyden)= 0.90387E-02 rms(prec ) = 0.98717E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5410 2.5401 1.6149 1.0073 1.2713 1.2713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.35599502 -Hartree energ DENC = -2058.38583475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.10711552 PAW double counting = 65829.19140954 -64750.97233050 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.61727472 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.25856295 eV energy without entropy = -964.25856295 energy(sigma->0) = -964.25856295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.0547: real time 0.0549 SETDIJ: cpu time 0.0791: real time 0.0792 EDDAV: cpu time 18.1568: real time 18.2011 DOS: cpu time 0.0053: real time 0.0054 CHARGE: cpu time 0.7815: real time 0.7821 MIXING: cpu time 0.0523: real time 0.0525 -------------------------------------------- LOOP: cpu time 19.1298: real time 19.1751 eigenvalue-minimisations : 10776 total energy-change (2. order) : 0.2255994E-04 (-0.1054986E-03) number of electron 512.0000059 magnetization augmentation part -7.8817520 magnetization Broyden mixing: rms(total) = 0.24293E-02 rms(broyden)= 0.24284E-02 rms(prec ) = 0.27580E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4768 2.5567 1.5712 1.5712 0.9485 1.1066 1.1066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.35599502 -Hartree energ DENC = -2058.29004279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.10159252 PAW double counting = 65851.00356583 -64772.78006425 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.52260579 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.25854039 eV energy without entropy = -964.25854039 energy(sigma->0) = -964.25854039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.0466: real time 0.0467 SETDIJ: cpu time 0.0804: real time 0.0805 EDDAV: cpu time 18.0329: real time 18.0777 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 0.8221: real time 0.8231 MIXING: cpu time 0.0602: real time 0.0602 -------------------------------------------- LOOP: cpu time 19.0476: real time 19.0935 eigenvalue-minimisations : 10664 total energy-change (2. order) : 0.5130260E-06 (-0.8761047E-05) number of electron 512.0000059 magnetization augmentation part -7.8815907 magnetization Broyden mixing: rms(total) = 0.13991E-02 rms(broyden)= 0.13990E-02 rms(prec ) = 0.15089E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4465 2.5490 1.6824 1.6824 1.0077 1.0077 1.0981 1.0981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.35599502 -Hartree energ DENC = -2058.28405508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.10144186 PAW double counting = 65850.45515298 -64772.23082768 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.51594553 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.25853988 eV energy without entropy = -964.25853988 energy(sigma->0) = -964.25853988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.0630: real time 0.0631 SETDIJ: cpu time 0.0814: real time 0.0814 EDDAV: cpu time 17.5767: real time 17.6260 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 0.7373: real time 0.7382 MIXING: cpu time 0.0473: real time 0.0474 -------------------------------------------- LOOP: cpu time 18.5110: real time 18.5614 eigenvalue-minimisations : 10496 total energy-change (2. order) :-0.3042378E-06 (-0.1935365E-05) number of electron 512.0000059 magnetization augmentation part -7.8813986 magnetization Broyden mixing: rms(total) = 0.60789E-03 rms(broyden)= 0.60776E-03 rms(prec ) = 0.64844E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4517 2.5497 1.9883 1.7876 0.9598 1.1035 1.1035 1.0607 1.0607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.35599502 -Hartree energ DENC = -2058.26726789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.10057014 PAW double counting = 65857.76160181 -64779.53625141 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.49900465 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.25854018 eV energy without entropy = -964.25854018 energy(sigma->0) = -964.25854018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.0465: real time 0.0465 SETDIJ: cpu time 0.0788: real time 0.0788 EDDAV: cpu time 18.0796: real time 18.1228 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 0.7708: real time 0.7716 MIXING: cpu time 0.0625: real time 0.0625 -------------------------------------------- LOOP: cpu time 19.0434: real time 19.0875 eigenvalue-minimisations : 10991 total energy-change (2. order) : 0.1920034E-06 (-0.1298713E-06) number of electron 512.0000059 magnetization augmentation part -7.8813629 magnetization Broyden mixing: rms(total) = 0.22626E-03 rms(broyden)= 0.22624E-03 rms(prec ) = 0.23609E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4705 2.5553 2.5553 1.5967 1.4883 1.0466 1.0466 1.0072 1.0072 0.9316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.35599502 -Hartree energ DENC = -2058.26057348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.10033683 PAW double counting = 65861.02634051 -64782.80044291 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.49199654 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.25853999 eV energy without entropy = -964.25853999 energy(sigma->0) = -964.25853999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.0567: real time 0.0567 SETDIJ: cpu time 0.0826: real time 0.0828 EDDAV: cpu time 17.1739: real time 17.2178 DOS: cpu time 0.0067: real time 0.0067 CHARGE: cpu time 0.7801: real time 0.7813 MIXING: cpu time 0.0691: real time 0.0692 -------------------------------------------- LOOP: cpu time 18.1692: real time 18.2145 eigenvalue-minimisations : 10208 total energy-change (2. order) : 0.2738352E-07 (-0.3314766E-07) number of electron 512.0000059 magnetization augmentation part -7.8813061 magnetization Broyden mixing: rms(total) = 0.64689E-04 rms(broyden)= 0.64669E-04 rms(prec ) = 0.72035E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4976 2.7433 2.5162 1.8592 1.3801 1.3801 0.9931 0.9931 1.0760 1.0174 1.0174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.35599502 -Hartree energ DENC = -2058.25369956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09997726 PAW double counting = 65863.04839077 -64784.82219713 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.48518619 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.25853996 eV energy without entropy = -964.25853996 energy(sigma->0) = -964.25853996 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.0571: real time 0.0572 SETDIJ: cpu time 0.0850: real time 0.0851 EDDAV: cpu time 17.3250: real time 17.3608 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 0.7587: real time 0.7597 MIXING: cpu time 0.0491: real time 0.0492 -------------------------------------------- LOOP: cpu time 18.2805: real time 18.3175 eigenvalue-minimisations : 10239 total energy-change (2. order) : 0.8064512E-07 (-0.3650852E-08) number of electron 512.0000059 magnetization augmentation part -7.8813319 magnetization Broyden mixing: rms(total) = 0.24928E-04 rms(broyden)= 0.24927E-04 rms(prec ) = 0.28520E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4931 2.7170 2.4799 2.2218 1.7123 1.0328 1.0328 1.2317 1.0774 1.0774 0.9205 0.9205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.35599502 -Hartree energ DENC = -2058.25883391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.10039863 PAW double counting = 65862.86218901 -64784.63601854 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.48992240 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.25853988 eV energy without entropy = -964.25853988 energy(sigma->0) = -964.25853988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.0393: real time 0.0394 SETDIJ: cpu time 0.0811: real time 0.0810 EDDAV: cpu time 17.0174: real time 17.0528 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 0.7452: real time 0.7461 MIXING: cpu time 0.0537: real time 0.0537 -------------------------------------------- LOOP: cpu time 17.9420: real time 17.9784 eigenvalue-minimisations : 10132 total energy-change (2. order) :-0.2181764E-07 (-0.8377233E-09) number of electron 512.0000059 magnetization augmentation part -7.8813285 magnetization Broyden mixing: rms(total) = 0.87156E-05 rms(broyden)= 0.87129E-05 rms(prec ) = 0.10150E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4868 2.6005 2.6005 1.9709 1.9709 1.3905 1.3905 1.0280 1.0280 1.0349 1.0349 0.9642 0.8276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.35599502 -Hartree energ DENC = -2058.25826320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.10035872 PAW double counting = 65862.77931437 -64784.55316330 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.48941099 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.25853990 eV energy without entropy = -964.25853990 energy(sigma->0) = -964.25853990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.0472: real time 0.0471 SETDIJ: cpu time 0.0798: real time 0.0800 EDDAV: cpu time 11.9049: real time 11.9328 DOS: cpu time 0.0055: real time 0.0054 CHARGE: cpu time 0.8353: real time 0.8358 MIXING: cpu time 0.0782: real time 0.0783 -------------------------------------------- LOOP: cpu time 12.9510: real time 12.9793 eigenvalue-minimisations : 6012 total energy-change (2. order) :-0.1260355E-07 (-0.2127030E-09) number of electron 512.0000059 magnetization augmentation part -7.8813244 magnetization Broyden mixing: rms(total) = 0.78043E-05 rms(broyden)= 0.78033E-05 rms(prec ) = 0.87862E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5057 2.7241 2.6918 2.4759 1.6898 1.6898 1.0362 1.0362 1.2105 1.1264 1.1264 0.9691 0.9691 0.8283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.35599502 -Hartree energ DENC = -2058.25746580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.10029893 PAW double counting = 65862.79546666 -64784.56931367 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.48867144 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.25853992 eV energy without entropy = -964.25853992 energy(sigma->0) = -964.25853992 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 0.0654: real time 0.0654 SETDIJ: cpu time 0.0820: real time 0.0820 EDDAV: cpu time 11.7032: real time 11.7267 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 0.7815: real time 0.7819 MIXING: cpu time 0.0376: real time 0.0377 -------------------------------------------- LOOP: cpu time 12.6752: real time 12.6992 eigenvalue-minimisations : 5781 total energy-change (2. order) : 0.2306479E-08 (-0.5280482E-10) number of electron 512.0000059 magnetization augmentation part -7.8813236 magnetization Broyden mixing: rms(total) = 0.27649E-05 rms(broyden)= 0.27647E-05 rms(prec ) = 0.32002E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4695 2.8665 2.5117 2.5117 1.6195 1.6195 1.3053 1.3053 1.0406 1.0406 1.0386 1.0386 0.9543 0.8600 0.8600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.35599502 -Hartree energ DENC = -2058.25775782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.10032380 PAW double counting = 65862.76860964 -64784.54245930 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.48894125 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.25853991 eV energy without entropy = -964.25853991 energy(sigma->0) = -964.25853991 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- POTLOK: cpu time 0.0583: real time 0.0584 SETDIJ: cpu time 0.0800: real time 0.0800 EDDAV: cpu time 11.6494: real time 11.6768 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.7465: real time 0.7470 MIXING: cpu time 0.0586: real time 0.0587 -------------------------------------------- LOOP: cpu time 12.5983: real time 12.6264 eigenvalue-minimisations : 5703 total energy-change (2. order) : 0.6906475E-08 (-0.2086269E-10) number of electron 512.0000059 magnetization augmentation part -7.8813247 magnetization Broyden mixing: rms(total) = 0.12062E-05 rms(broyden)= 0.12057E-05 rms(prec ) = 0.12719E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4343 2.8979 2.4891 2.4891 1.6057 1.6057 1.4079 1.4079 1.0419 1.0419 1.0220 1.0220 0.9599 0.9026 0.9026 0.7187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.35599502 -Hartree energ DENC = -2058.25798587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.10034123 PAW double counting = 65862.77383361 -64784.54768299 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.48915160 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.25853991 eV energy without entropy = -964.25853991 energy(sigma->0) = -964.25853991 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- POTLOK: cpu time 0.0473: real time 0.0475 SETDIJ: cpu time 0.0802: real time 0.0803 EDDAV: cpu time 11.5956: real time 11.6249 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 0.7401: real time 0.7409 MIXING: cpu time 0.0562: real time 0.0563 -------------------------------------------- LOOP: cpu time 12.5247: real time 12.5551 eigenvalue-minimisations : 5704 total energy-change (2. order) : 0.1969511E-08 (-0.6982608E-11) number of electron 512.0000059 magnetization augmentation part -7.8813251 magnetization Broyden mixing: rms(total) = 0.99015E-06 rms(broyden)= 0.98995E-06 rms(prec ) = 0.10989E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4575 2.8624 2.5118 2.3902 1.9766 1.6591 1.6591 1.3091 1.0366 1.0366 1.1389 1.1389 1.0145 1.0145 0.9815 0.7950 0.7950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.35599502 -Hartree energ DENC = -2058.25802413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.10034434 PAW double counting = 65862.77731785 -64784.55116713 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.48918665 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.25853990 eV energy without entropy = -964.25853990 energy(sigma->0) = -964.25853990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- POTLOK: cpu time 0.0495: real time 0.0496 SETDIJ: cpu time 0.0774: real time 0.0775 EDDAV: cpu time 11.3393: real time 11.3639 DOS: cpu time 0.0055: real time 0.0054 -------------------------------------------- LOOP: cpu time 11.4717: real time 11.4964 eigenvalue-minimisations : 5575 total energy-change (2. order) : 0.5154561E-09 (-0.4194249E-11) number of electron 512.0000059 magnetization augmentation part -7.8813251 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.35599502 -Hartree energ DENC = -2058.25797776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.10034080 PAW double counting = 65862.78037700 -64784.55422603 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.48914358 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.25853990 eV energy without entropy = -964.25853990 energy(sigma->0) = -964.25853990 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.6991 (the norm of the test charge is 1.0000) 1 -80.5170 2 -80.5167 3 -80.4745 4 -80.4746 5 -80.5170 6 -80.5167 7 -80.4745 8 -80.4746 9 -80.5170 10 -80.5168 11 -80.4745 12 -80.4746 13 -80.5170 14 -80.5167 15 -80.4745 16 -80.4746 17 -80.5170 18 -80.5167 19 -80.4745 20 -80.4746 21 -80.5170 22 -80.5167 23 -80.4745 24 -80.4746 25 -80.5170 26 -80.5168 27 -80.4745 28 -80.4746 29 -80.5170 30 -80.5167 31 -80.4745 32 -80.4746 33 -80.5170 34 -80.5167 35 -80.4745 36 -80.4746 37 -80.5170 38 -80.5167 39 -80.4745 40 -80.4746 41 -80.5170 42 -80.5168 43 -80.4745 44 -80.4746 45 -80.5170 46 -80.5167 47 -80.4745 48 -80.4746 49 -80.5170 50 -80.5167 51 -80.4745 52 -80.4746 53 -80.5170 54 -80.5167 55 -80.4745 56 -80.4746 57 -80.5170 58 -80.5168 59 -80.4745 60 -80.4746 61 -80.5170 62 -80.5167 63 -80.4745 64 -80.4746 65 -44.9022 66 -44.9020 67 -44.9634 68 -44.9632 69 -44.9022 70 -44.9020 71 -44.9634 72 -44.9632 73 -44.9022 74 -44.9020 75 -44.9634 76 -44.9632 77 -44.9022 78 -44.9020 79 -44.9634 80 -44.9632 81 -44.9022 82 -44.9020 83 -44.9634 84 -44.9632 85 -44.9022 86 -44.9020 87 -44.9634 88 -44.9632 89 -44.9022 90 -44.9020 91 -44.9634 92 -44.9632 93 -44.9022 94 -44.9020 95 -44.9634 96 -44.9632 97 -44.9022 98 -44.9020 99 -44.9634 100 -44.9632 101 -44.9022 102 -44.9020 103 -44.9634 104 -44.9632 105 -44.9022 106 -44.9020 107 -44.9634 108 -44.9632 109 -44.9022 110 -44.9020 111 -44.9634 112 -44.9632 113 -44.9022 114 -44.9020 115 -44.9634 116 -44.9632 117 -44.9022 118 -44.9020 119 -44.9634 120 -44.9632 121 -44.9022 122 -44.9020 123 -44.9634 124 -44.9632 125 -44.9022 126 -44.9020 127 -44.9634 128 -44.9632 E-fermi : 8.9829 XC(G=0): -11.3152 alpha+bet :-16.2924 Fermi energy: 8.9829313498 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -7.3376 2.00000 2 -6.5393 2.00000 3 -6.5393 2.00000 4 -6.2796 2.00000 5 -6.2796 2.00000 6 -6.1692 2.00000 7 -6.1331 2.00000 8 -5.5214 2.00000 9 -5.5214 2.00000 10 -5.5213 2.00000 11 -5.5213 2.00000 12 -5.4021 2.00000 13 -5.4021 2.00000 14 -5.3614 2.00000 15 -5.3614 2.00000 16 -5.1559 2.00000 17 -5.1559 2.00000 18 -5.1131 2.00000 19 -5.1130 2.00000 20 -4.4496 2.00000 21 -4.4496 2.00000 22 -4.4496 2.00000 23 -4.4496 2.00000 24 -4.3991 2.00000 25 -4.3991 2.00000 26 -4.3991 2.00000 27 -4.3991 2.00000 28 -4.3552 2.00000 29 -4.3552 2.00000 30 -3.9521 2.00000 31 -3.9521 2.00000 32 -3.9521 2.00000 33 -3.8058 2.00000 34 -3.4412 2.00000 35 -3.4412 2.00000 36 -3.4186 2.00000 37 -3.4186 2.00000 38 -3.4186 2.00000 39 -3.3771 2.00000 40 -3.3770 2.00000 41 -3.2874 2.00000 42 -3.2874 2.00000 43 -3.1724 2.00000 44 -3.1724 2.00000 45 -3.1724 2.00000 46 -3.1549 2.00000 47 -3.1549 2.00000 48 -2.9613 2.00000 49 -2.9613 2.00000 50 -2.9009 2.00000 51 -2.9009 2.00000 52 -2.7430 2.00000 53 -2.7430 2.00000 54 -2.4716 2.00000 55 -2.4716 2.00000 56 -2.4715 2.00000 57 -2.4715 2.00000 58 -2.4420 2.00000 59 -2.4420 2.00000 60 -2.4420 2.00000 61 -2.4359 2.00000 62 -2.4359 2.00000 63 -2.1368 2.00000 64 -2.1368 2.00000 65 -0.4854 2.00000 66 -0.4196 2.00000 67 -0.4196 2.00000 68 -0.4196 2.00000 69 -0.1259 2.00000 70 -0.1258 2.00000 71 -0.1258 2.00000 72 0.2190 2.00000 73 0.2190 2.00000 74 0.2214 2.00000 75 0.2214 2.00000 76 0.4194 2.00000 77 0.4194 2.00000 78 0.5125 2.00000 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-0.000592 10.80818 8.02298 1.91352 0.000000 -0.000063 0.001024 10.80818 8.02298 6.96842 -0.000000 0.000067 0.000537 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.002892 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -964.25853990 eV energy without entropy= -964.25853990 energy(sigma->0) = -964.25853990 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.1718: real time 0.1721 -------------------------------------------------------------------------------------------------------- stress matrix after NEB project (eV) 0.58615 0.00000 -0.00000 0.00000 0.56120 0.00018 -0.00000 0.00018 0.44086 FORCES: max atom, RMS 0.001164 0.000711 FORCE total and by dimension 0.008040 0.001164 Stress total and by dimension 0.923513 0.586149 Linear response reoptimize wavefunctions Linear response G [H, r] |phi>, progress : Direction: 1 ----------------------------------------- Iteration 1( 1) --------------------------------------- HAMIL1: cpu time 551.2684: real time 552.0343 LRDIAG: cpu time 4.7016: real time 4.7045 LRDIIS: cpu time 21.8880: real time 21.9161 -------------------------------------------- LOOP: cpu time 577.8581: real time 578.6550 free energy TOTEN = -2843.60474195 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- HAMIL1: cpu time 545.2222: real time 545.9032 LRDIAG: cpu time 5.2160: real time 5.2192 LRDIIS: cpu time 14.0930: real time 14.1099 -------------------------------------------- LOOP: cpu time 564.5312: real time 565.2324 free energy TOTEN = -1861.66398161 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- HAMIL1: cpu time 547.8460: real time 548.6275 LRDIAG: cpu time 3.1160: real time 3.1182 LRDIIS: cpu time 13.8319: real time 13.8521 -------------------------------------------- LOOP: cpu time 564.7940: real time 565.5979 free energy TOTEN = -1865.81544735 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- LRDIAG: cpu time 2.5254: real time 2.5264 LRDIIS: cpu time 14.7678: real time 14.7856 -------------------------------------------- LOOP: cpu time 17.2931: real time 17.3118 free energy TOTEN = -1866.01942885 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- LRDIAG: cpu time 3.1750: real time 3.1764 LRDIIS: cpu time 14.9412: real time 14.9600 -------------------------------------------- LOOP: cpu time 18.1162: real time 18.1364 free energy TOTEN = -1866.03037333 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- LRDIAG: cpu time 3.1220: real time 3.1235 LRDIIS: cpu time 15.6882: real time 15.7085 -------------------------------------------- LOOP: cpu time 18.8102: real time 18.8320 free energy TOTEN = -1866.03098310 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- LRDIAG: cpu time 3.1175: real time 3.1199 LRDIIS: cpu time 16.4622: real time 16.4827 -------------------------------------------- LOOP: cpu time 19.5796: real time 19.6026 free energy TOTEN = -1866.03114318 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- LRDIAG: cpu time 3.1667: real time 3.1685 LRDIIS: cpu time 17.0767: real time 17.1006 -------------------------------------------- LOOP: cpu time 20.2434: real time 20.2690 free energy TOTEN = -1866.03106456 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- LRDIAG: cpu time 3.0855: real time 3.0871 LRDIIS: cpu time 18.0408: real time 18.0650 -------------------------------------------- LOOP: cpu time 21.1264: real time 21.1522 free energy TOTEN = -1866.03110083 eV --------------------------------------------------- ------------------------ aborting loop because EDIFF is reached ---------------------------------------- -------------------------------------------------------------------------------------------------------- Linear response G [H, r] |phi>, progress : Direction: 2 ----------------------------------------- Iteration 2( 1) --------------------------------------- HAMIL1: cpu time 804.9498: real time 809.1987 LRDIAG: cpu time 5.0939: real time 5.1265 LRDIIS: cpu time 24.2802: real time 24.3616 -------------------------------------------- LOOP: cpu time 834.3241: real time 838.6870 free energy TOTEN = -2757.36383064 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- HAMIL1: cpu time 554.0612: real time 554.9711 LRDIAG: cpu time 5.2394: real time 5.2472 LRDIIS: cpu time 21.8084: real time 21.9120 -------------------------------------------- LOOP: cpu time 581.1089: real time 582.1301 free energy TOTEN = -1860.81091964 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- HAMIL1: cpu time 555.1697: real time 556.0444 LRDIAG: cpu time 3.4962: real time 3.4995 LRDIIS: cpu time 14.7597: real time 14.7849 -------------------------------------------- LOOP: cpu time 573.4257: real time 574.3290 free energy TOTEN = -1864.87822634 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- LRDIAG: cpu time 3.5019: real time 3.5084 LRDIIS: cpu time 15.4953: real time 15.5286 -------------------------------------------- LOOP: cpu time 18.9970: real time 19.0368 free energy TOTEN = -1865.06398193 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- LRDIAG: cpu time 3.7553: real time 3.7665 LRDIIS: cpu time 21.0677: real time 21.1686 -------------------------------------------- LOOP: cpu time 24.8237: real time 24.9357 free energy TOTEN = -1865.06927310 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- LRDIAG: cpu time 3.5940: real time 3.6079 LRDIIS: cpu time 21.6446: real time 21.7469 -------------------------------------------- LOOP: cpu time 25.2386: real time 25.3548 free energy TOTEN = -1865.07010820 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 7) --------------------------------------- LRDIAG: cpu time 3.5952: real time 3.6090 LRDIIS: cpu time 22.6534: real time 22.7625 -------------------------------------------- LOOP: cpu time 26.2480: real time 26.3709 free energy TOTEN = -1865.07029621 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 8) --------------------------------------- LRDIAG: cpu time 3.5803: real time 3.5942 LRDIIS: cpu time 23.9839: real time 24.0980 -------------------------------------------- LOOP: cpu time 27.5644: real time 27.6923 free energy TOTEN = -1865.07044057 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 9) --------------------------------------- LRDIAG: cpu time 3.7392: real time 3.7531 LRDIIS: cpu time 22.8819: real time 22.9675 -------------------------------------------- LOOP: cpu time 26.6210: real time 26.7204 free energy TOTEN = -1865.07051892 eV --------------------------------------------------- ------------------------ aborting loop because EDIFF is reached ---------------------------------------- -------------------------------------------------------------------------------------------------------- Linear response G [H, r] |phi>, progress : Direction: 3 ----------------------------------------- Iteration 3( 1) --------------------------------------- HAMIL1: cpu time 547.6195: real time 548.4709 LRDIAG: cpu time 5.0546: real time 5.0576 LRDIIS: cpu time 22.6688: real time 22.7049 -------------------------------------------- LOOP: cpu time 575.3432: real time 576.2336 free energy TOTEN = -2789.78354369 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- HAMIL1: cpu time 551.1927: real time 552.3078 LRDIAG: cpu time 5.1020: real time 5.1056 LRDIIS: cpu time 14.2525: real time 14.2712 -------------------------------------------- LOOP: cpu time 570.5474: real time 571.6847 free energy TOTEN = -1874.44965470 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- HAMIL1: cpu time 554.4349: real time 555.2977 LRDIAG: cpu time 3.4849: real time 3.4873 LRDIIS: cpu time 14.7381: real time 14.7577 -------------------------------------------- LOOP: cpu time 572.6577: real time 573.5426 free energy TOTEN = -1878.47258541 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- LRDIAG: cpu time 3.5065: real time 3.5083 LRDIIS: cpu time 14.8596: real time 14.8897 -------------------------------------------- LOOP: cpu time 18.3660: real time 18.3980 free energy TOTEN = -1878.44710821 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- LRDIAG: cpu time 3.4869: real time 3.4886 LRDIIS: cpu time 15.8113: real time 15.8332 -------------------------------------------- LOOP: cpu time 19.2982: real time 19.3218 free energy TOTEN = -1878.51530781 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 6) --------------------------------------- LRDIAG: cpu time 3.3786: real time 3.3797 LRDIIS: cpu time 16.5790: real time 16.6027 -------------------------------------------- LOOP: cpu time 19.9577: real time 19.9825 free energy TOTEN = -1878.45109403 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 7) --------------------------------------- LRDIAG: cpu time 4.1670: real time 4.1681 LRDIIS: cpu time 16.9827: real time 17.0068 -------------------------------------------- LOOP: cpu time 21.1497: real time 21.1750 free energy TOTEN = -1878.40911062 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 8) --------------------------------------- LRDIAG: cpu time 3.4894: real time 3.4923 LRDIIS: cpu time 17.8538: real time 17.8800 -------------------------------------------- LOOP: cpu time 21.3432: real time 21.3723 free energy TOTEN = -1878.39806390 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 9) --------------------------------------- LRDIAG: cpu time 3.4490: real time 3.4511 LRDIIS: cpu time 18.7396: real time 18.7696 -------------------------------------------- LOOP: cpu time 22.1886: real time 22.2207 free energy TOTEN = -1878.45688649 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 3.9587: real time 3.9641 HAMIL1: cpu time 6.9666: real time 6.9804 LRDIAG: cpu time 3.8487: real time 3.8537 LRDIIS: cpu time 16.2231: real time 16.2576 LRDIAG: cpu time 5.1698: real time 5.1757 -------------------------------------------- LOOP: cpu time 36.1671: real time 36.2317 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 = -22.47866822 --------------------------------------------------- free energy TOTEN = -22.47866822 eV energy without entropy = -22.47866822 ----------------------------------------- Iteration 1( 2) --------------------------------------- POT+DIJ: cpu time 4.4120: real time 4.4215 HAMIL1: cpu time 7.0039: real time 7.0152 LRDIAG: cpu time 3.8809: real time 3.8852 LRDIIS: cpu time 14.6122: real time 14.6414 LRDIAG: cpu time 5.0816: real time 5.0869 -------------------------------------------- LOOP: cpu time 34.9909: real time 35.0503 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 = -23.06675517 --------------------------------------------------- free energy TOTEN = -23.06675517 eV energy without entropy = -23.06675517 ----------------------------------------- Iteration 1( 3) --------------------------------------- POT+DIJ: cpu time 4.4426: real time 4.4499 HAMIL1: cpu time 6.9468: real time 6.9601 LRDIAG: cpu time 3.8228: real time 3.8340 LRDIIS: cpu time 14.7498: real time 14.7812 LRDIAG: cpu time 3.5149: real time 3.5197 -------------------------------------------- LOOP: cpu time 33.4771: real time 33.5451 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 = -23.07590616 --------------------------------------------------- free energy TOTEN = -23.07590616 eV energy without entropy = -23.07590616 ----------------------------------------- Iteration 1( 4) --------------------------------------- POT+DIJ: cpu time 4.4132: real time 4.4210 HAMIL1: cpu time 7.0068: real time 7.0306 LRDIAG: cpu time 3.9835: real time 3.9972 LRDIIS: cpu time 15.0777: real time 15.1015 LRDIAG: cpu time 3.5401: real time 3.5415 -------------------------------------------- LOOP: cpu time 34.0216: real time 34.0920 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 = -23.07630406 --------------------------------------------------- free energy TOTEN = -23.07630406 eV energy without entropy = -23.07630406 ----------------------------------------- Iteration 1( 5) --------------------------------------- POT+DIJ: cpu time 4.4010: real time 4.4062 HAMIL1: cpu time 6.9235: real time 6.9489 LRDIAG: cpu time 3.9859: real time 3.9890 LRDIIS: cpu time 14.1162: real time 14.1375 LRDIAG: cpu time 3.2674: real time 3.2700 -------------------------------------------- LOOP: cpu time 32.6942: real time 32.7519 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 = -23.07633362 --------------------------------------------------- free energy TOTEN = -23.07633362 eV energy without entropy = -23.07633362 ----------------------------------------- Iteration 1( 6) --------------------------------------- POT+DIJ: cpu time 4.0111: real time 4.0168 HAMIL1: cpu time 6.7131: real time 6.7398 LRDIAG: cpu time 3.7601: real time 3.7625 LRDIIS: cpu time 15.7493: real time 15.7716 LRDIAG: cpu time 3.1712: real time 3.1730 -------------------------------------------- LOOP: cpu time 33.4051: real time 33.4640 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 = -23.07633536 --------------------------------------------------- free energy TOTEN = -23.07633536 eV energy without entropy = -23.07633536 ----------------------------------------- Iteration 1( 7) --------------------------------------- POT+DIJ: cpu time 4.1297: real time 4.1346 HAMIL1: cpu time 6.4733: real time 6.5021 LRDIAG: cpu time 3.6614: real time 3.6649 LRDIIS: cpu time 16.2868: real time 16.3133 LRDIAG: cpu time 3.2448: real time 3.2479 -------------------------------------------- LOOP: cpu time 33.7961: real time 33.8628 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 = -23.07633701 --------------------------------------------------- free energy TOTEN = -23.07633701 eV energy without entropy = -23.07633701 ----------------------------------------- Iteration 1( 8) --------------------------------------- POT+DIJ: cpu time 4.0742: real time 4.0792 HAMIL1: cpu time 6.5359: real time 6.5494 LRDIAG: cpu time 4.4439: real time 4.4483 LRDIIS: cpu time 15.6764: real time 15.7015 LRDIAG: cpu time 3.1598: real time 3.1628 -------------------------------------------- LOOP: cpu time 33.8903: real time 33.9415 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 = -23.07633813 --------------------------------------------------- free energy TOTEN = -23.07633813 eV energy without entropy = -23.07633813 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 1 : 46.152 -0.000 -0.000 dielectric tensor component 1 : 7.252 -0.000 -0.000 -------------------------------------------------------------------------------------------------------- Linear response to external field (no local field effect), progress : Direction: 2 ----------------------------------------- Iteration 2( 1) --------------------------------------- POT+DIJ: cpu time 4.0126: real time 4.0201 HAMIL1: cpu time 6.9320: real time 6.9448 LRDIAG: cpu time 3.8563: real time 3.8615 LRDIIS: cpu time 16.4356: real time 16.4646 LRDIAG: cpu time 4.6157: real time 4.6384 -------------------------------------------- LOOP: cpu time 35.8524: real time 35.9295 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 = -22.47147322 --------------------------------------------------- free energy TOTEN = -22.47147322 eV energy without entropy = -22.47147322 ----------------------------------------- Iteration 2( 2) --------------------------------------- POT+DIJ: cpu time 3.9931: real time 4.0001 HAMIL1: cpu time 6.5569: real time 6.5690 LRDIAG: cpu time 3.8201: real time 3.8245 LRDIIS: cpu time 14.8040: real time 14.8316 LRDIAG: cpu time 4.6194: real time 4.6255 -------------------------------------------- LOOP: cpu time 33.7937: real time 33.8509 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 = -23.05301577 --------------------------------------------------- free energy TOTEN = -23.05301577 eV energy without entropy = -23.05301577 ----------------------------------------- Iteration 2( 3) --------------------------------------- POT+DIJ: cpu time 3.9881: real time 3.9967 HAMIL1: cpu time 6.6603: real time 6.6738 LRDIAG: cpu time 3.3439: real time 3.3455 LRDIIS: cpu time 14.2381: real time 14.2603 LRDIAG: cpu time 3.4747: real time 3.4768 -------------------------------------------- LOOP: cpu time 31.7054: real time 31.7533 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 = -23.06204534 --------------------------------------------------- free energy TOTEN = -23.06204534 eV energy without entropy = -23.06204534 ----------------------------------------- Iteration 2( 4) --------------------------------------- POT+DIJ: cpu time 4.5237: real time 4.5307 HAMIL1: cpu time 6.5556: real time 6.5692 LRDIAG: cpu time 3.4863: real time 3.4900 LRDIIS: cpu time 14.5121: real time 14.5401 LRDIAG: cpu time 3.2153: real time 3.2183 -------------------------------------------- LOOP: cpu time 32.2931: real time 32.3486 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 = -23.06244093 --------------------------------------------------- free energy TOTEN = -23.06244093 eV energy without entropy = -23.06244093 ----------------------------------------- Iteration 2( 5) --------------------------------------- POT+DIJ: cpu time 4.0774: real time 4.0835 HAMIL1: cpu time 7.2323: real time 7.2442 LRDIAG: cpu time 3.9248: real time 3.9288 LRDIIS: cpu time 15.7283: real time 15.7598 LRDIAG: cpu time 3.9276: real time 3.9304 -------------------------------------------- LOOP: cpu time 34.8906: real time 34.9467 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 = -23.06246971 --------------------------------------------------- free energy TOTEN = -23.06246971 eV energy without entropy = -23.06246971 ----------------------------------------- Iteration 2( 6) --------------------------------------- POT+DIJ: cpu time 5.2866: real time 5.2936 HAMIL1: cpu time 7.3071: real time 7.3172 LRDIAG: cpu time 3.8387: real time 3.8416 LRDIIS: cpu time 15.8352: real time 15.8594 LRDIAG: cpu time 3.5620: real time 3.5649 -------------------------------------------- LOOP: cpu time 35.8299: real time 35.8771 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 = -23.06247159 --------------------------------------------------- free energy TOTEN = -23.06247159 eV energy without entropy = -23.06247159 ----------------------------------------- Iteration 2( 7) --------------------------------------- POT+DIJ: cpu time 4.4240: real time 4.4289 HAMIL1: cpu time 7.1061: real time 7.1195 LRDIAG: cpu time 3.8781: real time 3.8817 LRDIIS: cpu time 16.3565: real time 16.3893 LRDIAG: cpu time 3.4862: real time 3.4878 -------------------------------------------- LOOP: cpu time 35.2510: real time 35.3074 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 = -23.06247180 --------------------------------------------------- free energy TOTEN = -23.06247180 eV energy without entropy = -23.06247180 ----------------------------------------- Iteration 2( 8) --------------------------------------- POT+DIJ: cpu time 4.3965: real time 4.4032 HAMIL1: cpu time 6.9987: real time 7.0145 LRDIAG: cpu time 3.6419: real time 3.6441 LRDIIS: cpu time 15.5945: real time 15.6284 LRDIAG: cpu time 3.5699: real time 3.5726 -------------------------------------------- LOOP: cpu time 34.2017: real time 34.2630 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 = -23.06247240 --------------------------------------------------- free energy TOTEN = -23.06247240 eV energy without entropy = -23.06247240 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 2 : -0.000 46.124 -0.000 dielectric tensor component 2 : -0.000 7.248 -0.000 -------------------------------------------------------------------------------------------------------- Linear response to external field (no local field effect), progress : Direction: 3 ----------------------------------------- Iteration 3( 1) --------------------------------------- POT+DIJ: cpu time 3.9810: real time 3.9885 HAMIL1: cpu time 6.9666: real time 6.9813 LRDIAG: cpu time 3.8098: real time 3.8142 LRDIIS: cpu time 16.4845: real time 16.5214 LRDIAG: cpu time 4.2492: real time 4.2547 -------------------------------------------- LOOP: cpu time 35.4913: real time 35.5603 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 = -23.41708824 --------------------------------------------------- free energy TOTEN = -23.41708824 eV energy without entropy = -23.41708824 ----------------------------------------- Iteration 3( 2) --------------------------------------- POT+DIJ: cpu time 4.4498: real time 4.4572 HAMIL1: cpu time 7.0527: real time 7.0678 LRDIAG: cpu time 3.8742: real time 3.8794 LRDIIS: cpu time 14.7261: real time 14.7620 LRDIAG: cpu time 4.1985: real time 4.2037 -------------------------------------------- LOOP: cpu time 34.3016: real time 34.3704 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 = -24.13092417 --------------------------------------------------- free energy TOTEN = -24.13092417 eV energy without entropy = -24.13092417 ----------------------------------------- Iteration 3( 3) --------------------------------------- POT+DIJ: cpu time 4.3703: real time 4.3804 HAMIL1: cpu time 7.0223: real time 7.0358 LRDIAG: cpu time 3.8075: real time 3.8124 LRDIIS: cpu time 14.6453: real time 14.6758 LRDIAG: cpu time 3.4459: real time 3.4492 -------------------------------------------- LOOP: cpu time 33.2915: real time 33.3538 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 = -24.14172923 --------------------------------------------------- free energy TOTEN = -24.14172923 eV energy without entropy = -24.14172923 ----------------------------------------- Iteration 3( 4) --------------------------------------- POT+DIJ: cpu time 4.5540: real time 4.5613 HAMIL1: cpu time 7.0719: real time 7.0876 LRDIAG: cpu time 3.8328: real time 3.8377 LRDIIS: cpu time 15.1181: real time 15.1502 LRDIAG: cpu time 3.4960: real time 3.4986 -------------------------------------------- LOOP: cpu time 34.0730: real time 34.1356 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 = -24.14214295 --------------------------------------------------- free energy TOTEN = -24.14214295 eV energy without entropy = -24.14214295 ----------------------------------------- Iteration 3( 5) --------------------------------------- POT+DIJ: cpu time 4.3752: real time 4.3835 HAMIL1: cpu time 6.9899: real time 7.0038 LRDIAG: cpu time 3.8251: real time 3.8295 LRDIIS: cpu time 15.4031: real time 15.4386 LRDIAG: cpu time 3.5327: real time 3.5367 -------------------------------------------- LOOP: cpu time 34.1263: real time 34.1923 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 = -24.14217050 --------------------------------------------------- free energy TOTEN = -24.14217050 eV energy without entropy = -24.14217050 ----------------------------------------- Iteration 3( 6) --------------------------------------- POT+DIJ: cpu time 4.4113: real time 4.4202 HAMIL1: cpu time 7.0328: real time 7.0468 LRDIAG: cpu time 3.8309: real time 3.8337 LRDIIS: cpu time 15.9136: real time 15.9534 LRDIAG: cpu time 3.4837: real time 3.4855 -------------------------------------------- LOOP: cpu time 34.6723: real time 34.7397 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 = -24.14217251 --------------------------------------------------- free energy TOTEN = -24.14217251 eV energy without entropy = -24.14217251 ----------------------------------------- Iteration 3( 7) --------------------------------------- POT+DIJ: cpu time 4.3369: real time 4.3439 HAMIL1: cpu time 6.9904: real time 7.0039 LRDIAG: cpu time 3.4976: real time 3.5012 LRDIIS: cpu time 16.3678: real time 16.4030 LRDIAG: cpu time 3.5368: real time 3.5394 -------------------------------------------- LOOP: cpu time 34.7296: real time 34.7915 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 = -24.14217353 --------------------------------------------------- free energy TOTEN = -24.14217353 eV energy without entropy = -24.14217353 ----------------------------------------- Iteration 3( 8) --------------------------------------- POT+DIJ: cpu time 4.4822: real time 4.4876 HAMIL1: cpu time 6.9458: real time 6.9592 LRDIAG: cpu time 3.8307: real time 3.8323 LRDIIS: cpu time 16.5799: real time 16.6104 LRDIAG: cpu time 3.1881: real time 3.1911 -------------------------------------------- LOOP: cpu time 35.0269: real time 35.0807 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 = -24.14217499 --------------------------------------------------- free energy TOTEN = -24.14217499 eV energy without entropy = -24.14217499 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.001 48.282 dielectric tensor component 3 : -0.000 -0.000 7.540 -------------------------------------------------------------------------------------------------------- HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects) ------------------------------------------------------ 7.251643 -0.000009 -0.000041 -0.000017 7.247880 -0.000070 -0.000040 -0.000047 7.540135 ------------------------------------------------------ -------------------------------------------------------------------------------------------------------- Linear response to external field, progress : Direction: 1 ----------------------------------------- Iteration 1( 1) --------------------------------------- POT+DIJ: cpu time 4.8683: real time 4.8762 HAMIL1: cpu time 7.0277: real time 7.0421 LRDIAG: cpu time 3.8905: real time 3.8995 LRDIIS: cpu time 15.6150: real time 15.6438 LRDIAG: cpu time 5.1458: real time 5.1503 -------------------------------------------- LOOP: cpu time 36.5475: real time 36.6122 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 = -22.47866822 --------------------------------------------------- free energy TOTEN = -22.47866822 eV energy without entropy = -22.47866822 ----------------------------------------- Iteration 1( 2) --------------------------------------- POT+DIJ: cpu time 4.1336: real time 4.1377 HAMIL1: cpu time 6.2679: real time 6.2779 LRDIAG: cpu time 3.8969: real time 3.9004 LRDIIS: cpu time 14.6225: real time 14.6470 LRDIAG: cpu time 5.1213: real time 5.1264 MIXING: cpu time 0.0569: real time 0.0569 -------------------------------------------- LOOP: cpu time 37.1867: real time 37.2364 Broyden mixing: rms(total) = 0.69584E+00 rms(broyden)= 0.69573E+00 rms(prec ) = 0.82026E+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 = -23.06675517 --------------------------------------------------- free energy TOTEN = -23.06675517 eV energy without entropy = -23.06675517 ----------------------------------------- Iteration 1( 3) --------------------------------------- POT+DIJ: cpu time 4.3372: real time 4.3431 HAMIL1: cpu time 6.9327: real time 6.9453 LRDIAG: cpu time 3.0559: real time 3.0589 LRDIIS: cpu time 14.8207: real time 14.8501 LRDIAG: cpu time 3.9248: real time 3.9278 MIXING: cpu time 0.0488: real time 0.0489 -------------------------------------------- LOOP: cpu time 35.6369: real time 35.6945 Broyden mixing: rms(total) = 0.41092E+00 rms(broyden)= 0.41091E+00 rms(prec ) = 0.47813E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3590 2.3590 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.43830920 -V(xc)+E(xc) XCENC = 0.25232337 PAW double counting = 1.95118022 -1.94902093 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.23290788 --------------------------------------------------- free energy TOTEN = -22.41673442 eV energy without entropy = -22.41673442 ----------------------------------------- Iteration 1( 4) --------------------------------------- POT+DIJ: cpu time 4.2768: real time 4.2822 HAMIL1: cpu time 7.0451: real time 7.0559 LRDIAG: cpu time 3.8282: real time 3.8321 LRDIIS: cpu time 14.9023: real time 14.9220 LRDIAG: cpu time 3.5504: real time 3.5543 MIXING: cpu time 0.0565: real time 0.0567 -------------------------------------------- LOOP: cpu time 36.7903: real time 36.8373 Broyden mixing: rms(total) = 0.64077E-01 rms(broyden)= 0.64074E-01 rms(prec ) = 0.72799E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.2196 2.0633 2.3759 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.33008622 -V(xc)+E(xc) XCENC = 1.41703767 PAW double counting = 10.44276027 -10.42943595 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.42590019 --------------------------------------------------- free energy TOTEN = -22.32562441 eV energy without entropy = -22.32562441 ----------------------------------------- Iteration 1( 5) --------------------------------------- POT+DIJ: cpu time 4.2394: real time 4.2466 HAMIL1: cpu time 7.0019: real time 7.0148 LRDIAG: cpu time 3.8773: real time 3.8809 LRDIIS: cpu time 14.7471: real time 14.7706 LRDIAG: cpu time 3.3180: real time 3.3199 MIXING: cpu time 0.0682: real time 0.0682 -------------------------------------------- LOOP: cpu time 35.8352: real time 35.8843 Broyden mixing: rms(total) = 0.76502E-02 rms(broyden)= 0.76492E-02 rms(prec ) = 0.83592E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0221 1.5022 2.4730 2.0912 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.40519596 -V(xc)+E(xc) XCENC = 1.54778268 PAW double counting = 10.34899060 -10.33350852 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.51959542 --------------------------------------------------- free energy TOTEN = -22.36152661 eV energy without entropy = -22.36152661 ----------------------------------------- Iteration 1( 6) --------------------------------------- POT+DIJ: cpu time 4.0333: real time 4.0372 HAMIL1: cpu time 6.6225: real time 6.6328 LRDIAG: cpu time 3.5495: real time 3.5512 LRDIIS: cpu time 14.8814: real time 14.9023 LRDIAG: cpu time 3.1921: real time 3.1941 MIXING: cpu time 0.0800: real time 0.0803 -------------------------------------------- LOOP: cpu time 35.1238: real time 35.1649 Broyden mixing: rms(total) = 0.37130E-02 rms(broyden)= 0.37127E-02 rms(prec ) = 0.39842E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1202 1.0580 3.0520 1.8671 2.5038 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41838916 -V(xc)+E(xc) XCENC = 1.56182110 PAW double counting = 10.14635154 -10.13090941 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52549621 --------------------------------------------------- free energy TOTEN = -22.36662214 eV energy without entropy = -22.36662214 ----------------------------------------- Iteration 1( 7) --------------------------------------- POT+DIJ: cpu time 3.9952: real time 4.0020 HAMIL1: cpu time 7.1036: real time 7.1182 LRDIAG: cpu time 3.8787: real time 3.8834 LRDIIS: cpu time 14.7682: real time 14.7927 LRDIAG: cpu time 3.5606: real time 3.5637 MIXING: cpu time 0.0659: real time 0.0660 -------------------------------------------- LOOP: cpu time 36.5253: real time 36.5834 Broyden mixing: rms(total) = 0.76541E-03 rms(broyden)= 0.76529E-03 rms(prec ) = 0.89934E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8671 2.8479 2.4399 1.9708 1.1584 0.9186 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42167560 -V(xc)+E(xc) XCENC = 1.56821570 PAW double counting = 9.94364793 -9.92830017 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53195219 --------------------------------------------------- free energy TOTEN = -22.37006433 eV energy without entropy = -22.37006433 ----------------------------------------- Iteration 1( 8) --------------------------------------- POT+DIJ: cpu time 4.3729: real time 4.3807 HAMIL1: cpu time 6.7944: real time 6.8065 LRDIAG: cpu time 3.5298: real time 3.5335 LRDIIS: cpu time 15.7408: real time 15.7680 LRDIAG: cpu time 3.5299: real time 3.5329 MIXING: cpu time 0.0486: real time 0.0487 -------------------------------------------- LOOP: cpu time 37.1496: real time 37.2063 Broyden mixing: rms(total) = 0.20067E-03 rms(broyden)= 0.20063E-03 rms(prec ) = 0.23451E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8895 2.9075 2.4533 2.0117 2.0117 0.9763 0.9763 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42430798 -V(xc)+E(xc) XCENC = 1.56890463 PAW double counting = 9.96923040 -9.95387385 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52985667 --------------------------------------------------- free energy TOTEN = -22.36990348 eV energy without entropy = -22.36990348 ----------------------------------------- Iteration 1( 9) --------------------------------------- POT+DIJ: cpu time 4.3906: real time 4.3980 HAMIL1: cpu time 5.9961: real time 6.0052 LRDIAG: cpu time 3.9820: real time 3.9851 LRDIIS: cpu time 16.2296: real time 16.2600 LRDIAG: cpu time 3.5590: real time 3.5628 MIXING: cpu time 0.0491: real time 0.0491 -------------------------------------------- LOOP: cpu time 36.6570: real time 36.7141 Broyden mixing: rms(total) = 0.42413E-04 rms(broyden)= 0.42402E-04 rms(prec ) = 0.48142E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8242 2.8879 2.5039 2.3214 1.9133 1.1970 1.0177 0.9281 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42389316 -V(xc)+E(xc) XCENC = 1.56887453 PAW double counting = 9.97163556 -9.95626886 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53031197 --------------------------------------------------- free energy TOTEN = -22.36996391 eV energy without entropy = -22.36996391 ----------------------------------------- Iteration 1( 10) --------------------------------------- POT+DIJ: cpu time 4.4136: real time 4.4215 HAMIL1: cpu time 7.0358: real time 7.0471 LRDIAG: cpu time 3.8605: real time 3.8641 LRDIIS: cpu time 16.7920: real time 16.8244 LRDIAG: cpu time 3.5842: real time 3.5881 MIXING: cpu time 0.0797: real time 0.0798 -------------------------------------------- LOOP: cpu time 38.9134: real time 38.9768 Broyden mixing: rms(total) = 0.19565E-04 rms(broyden)= 0.19563E-04 rms(prec ) = 0.21098E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8799 2.9320 2.7086 2.4583 2.1549 1.8712 1.0072 0.9535 0.9535 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42389778 -V(xc)+E(xc) XCENC = 1.56885221 PAW double counting = 9.97160378 -9.95623792 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53028878 --------------------------------------------------- free energy TOTEN = -22.36996848 eV energy without entropy = -22.36996848 ----------------------------------------- Iteration 1( 11) --------------------------------------- POT+DIJ: cpu time 4.4176: real time 4.4240 HAMIL1: cpu time 7.0843: real time 7.0967 LRDIAG: cpu time 4.3245: real time 4.3299 LRDIIS: cpu time 17.6924: real time 17.7253 LRDIAG: cpu time 4.0664: real time 4.0702 MIXING: cpu time 0.0697: real time 0.0699 -------------------------------------------- LOOP: cpu time 41.4290: real time 41.4951 Broyden mixing: rms(total) = 0.62728E-05 rms(broyden)= 0.62723E-05 rms(prec ) = 0.75685E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7866 2.9245 2.7459 2.4489 2.1509 1.9124 1.0414 1.0414 0.9480 0.8665 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42388212 -V(xc)+E(xc) XCENC = 1.56885817 PAW double counting = 9.97271055 -9.95734351 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53031426 --------------------------------------------------- free energy TOTEN = -22.36997115 eV energy without entropy = -22.36997115 ----------------------------------------- Iteration 1( 12) --------------------------------------- POT+DIJ: cpu time 4.9332: real time 4.9405 HAMIL1: cpu time 7.0246: real time 7.0374 LRDIAG: cpu time 2.7996: real time 2.8019 LRDIIS: cpu time 18.2464: real time 18.2802 LRDIAG: cpu time 3.5689: real time 3.5709 MIXING: cpu time 0.0768: real time 0.0770 -------------------------------------------- LOOP: cpu time 39.7696: real time 39.8319 Broyden mixing: rms(total) = 0.13674E-05 rms(broyden)= 0.13670E-05 rms(prec ) = 0.15295E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7243 2.9333 2.7277 2.4464 2.1580 1.8965 1.1545 1.1545 0.9303 0.9303 0.9117 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42388990 -V(xc)+E(xc) XCENC = 1.56885836 PAW double counting = 9.97265471 -9.95728788 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53030642 --------------------------------------------------- free energy TOTEN = -22.36997113 eV energy without entropy = -22.36997113 ----------------------------------------- Iteration 1( 13) --------------------------------------- POT+DIJ: cpu time 4.2750: real time 4.2813 HAMIL1: cpu time 7.0134: real time 7.0248 LRDIAG: cpu time 3.8367: real time 3.8398 LRDIIS: cpu time 18.7615: real time 18.7968 LRDIAG: cpu time 3.5515: real time 3.5537 MIXING: cpu time 0.0471: real time 0.0471 -------------------------------------------- LOOP: cpu time 40.6437: real time 40.7055 Broyden mixing: rms(total) = 0.10862E-05 rms(broyden)= 0.10861E-05 rms(prec ) = 0.12634E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6824 2.9426 2.7378 2.4450 2.1809 1.8861 1.6795 1.0783 0.9584 0.9584 0.9188 0.7208 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42389094 -V(xc)+E(xc) XCENC = 1.56885886 PAW double counting = 9.97264559 -9.95727878 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53030593 --------------------------------------------------- free energy TOTEN = -22.36997119 eV energy without entropy = -22.36997119 ----------------------------------------- Iteration 1( 14) --------------------------------------- POT+DIJ: cpu time 4.3439: real time 4.3510 HAMIL1: cpu time 7.1155: real time 7.1307 LRDIAG: cpu time 3.8988: real time 3.9032 LRDIIS: cpu time 19.2305: real time 19.2646 LRDIAG: cpu time 3.5446: real time 3.5479 MIXING: cpu time 0.0635: real time 0.0636 -------------------------------------------- LOOP: cpu time 41.3328: real time 41.4013 Broyden mixing: rms(total) = 0.47039E-06 rms(broyden)= 0.47031E-06 rms(prec ) = 0.51978E-06 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6375 2.9401 2.7570 2.4388 2.2495 1.8983 1.8983 1.0537 0.9758 0.9758 0.9177 0.8737 0.6717 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42389214 -V(xc)+E(xc) XCENC = 1.56885906 PAW double counting = 9.97264279 -9.95727599 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53030492 --------------------------------------------------- free energy TOTEN = -22.36997120 eV energy without entropy = -22.36997120 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 1 : 44.342 -0.000 -0.000 dielectric tensor component 1 : 7.006 -0.000 -0.000 -------------------------------------------------------------------------------------------------------- FORLOC: cpu time 0.0201: real time 0.0201 FORNL : cpu time 5.7936: real time 5.7948 STRESS: cpu time 13.7645: real time 13.7807 FORCOR: cpu time 0.0368: real time 0.0369 OFIELD: cpu time 0.0115: real time 0.0115 FORLOC: cpu time 0.0158: real time 0.0159 FORNL : cpu time 5.8228: real time 5.8247 STRESS: cpu time 13.6658: real time 13.6862 FORCOR: cpu time 0.0414: real time 0.0415 OFIELD: cpu time 0.0043: real time 0.0043 FORNLD: cpu time 809.6992: real time 810.7799 PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst) ----------------------------------------------------------------------------- -0.00067 -0.00031 48.56169 ( -0.00002 -0.00001 1.91305) -0.00032 0.00080 -0.00064 ( -0.00001 -0.00002 0.00000) 48.56174 -0.00061 -0.00006 ( 1.91305 0.00000 -0.00001) PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2) ----------------------------------------------------------------------------- -0.00001 -0.00000 0.58243 -0.00000 0.00001 -0.00001 0.58243 -0.00001 -0.00000 POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic) ----------------------------------------------------------------------------------------- 1.54402 0.89144 2.54650 2.66984 0.00002 0.00004 ( 0.21283 4.00000) 1.54402 4.45721 7.60140 2.66984 0.00001 -0.00000 ( 0.21283 4.00000) 0.00000 0.00000 0.01850 2.67757 0.00004 -0.00003 ( 0.21277 4.00000) 0.00000 10.69729 5.07336 2.67753 0.00000 -0.00005 ( 0.21277 4.00000) 0.00000 3.56576 2.54650 2.66984 -0.00000 0.00004 ( 0.21283 4.00000) 0.00000 1.78289 7.60140 2.66982 -0.00003 0.00008 ( 0.21283 4.00000) 1.54402 2.67434 0.01850 2.67750 -0.00001 0.00001 ( 0.21277 4.00000) 1.54402 2.67431 5.07336 2.67761 -0.00002 -0.00000 ( 0.21277 4.00000) 1.54402 6.24009 2.54650 2.66988 0.00006 -0.00002 ( 0.21283 4.00000) 1.54402 9.80586 7.60140 2.66988 0.00001 0.00001 ( 0.21283 4.00000) 0.00000 5.34866 0.01850 2.67754 -0.00002 -0.00000 ( 0.21277 4.00000) 0.00000 5.34864 5.07336 2.67756 0.00001 0.00003 ( 0.21277 4.00000) 0.00000 8.91441 2.54650 2.66989 -0.00002 0.00005 ( 0.21283 4.00000) 0.00000 7.13154 7.60140 2.66989 -0.00002 0.00001 ( 0.21283 4.00000) 1.54402 8.02299 0.01850 2.67749 -0.00002 0.00005 ( 0.21277 4.00000) 1.54402 8.02296 5.07336 2.67754 -0.00001 0.00003 ( 0.21277 4.00000) 4.63208 0.89144 2.54650 2.66988 -0.00002 0.00004 ( 0.21283 4.00000) 4.63208 4.45721 7.60140 2.66982 -0.00002 0.00004 ( 0.21283 4.00000) 3.08805 0.00000 0.01850 2.67757 0.00004 -0.00001 ( 0.21277 4.00000) 3.08805 10.69729 5.07336 2.67755 -0.00000 -0.00006 ( 0.21277 4.00000) 3.08805 3.56576 2.54650 2.66987 -0.00001 0.00005 ( 0.21283 4.00000) 3.08805 1.78289 7.60140 2.66991 0.00003 0.00002 ( 0.21283 4.00000) 4.63208 2.67434 0.01850 2.67757 0.00001 -0.00001 ( 0.21277 4.00000) 4.63208 2.67431 5.07336 2.67758 0.00006 0.00001 ( 0.21277 4.00000) 4.63208 6.24009 2.54650 2.66988 -0.00003 -0.00003 ( 0.21283 4.00000) 4.63208 9.80586 7.60140 2.66984 0.00004 0.00002 ( 0.21283 4.00000) 3.08805 5.34866 0.01850 2.67752 -0.00001 0.00003 ( 0.21277 4.00000) 3.08805 5.34864 5.07336 2.67759 0.00002 -0.00002 ( 0.21277 4.00000) 3.08805 8.91441 2.54650 2.66988 0.00006 -0.00002 ( 0.21283 4.00000) 3.08805 7.13154 7.60140 2.66992 -0.00000 -0.00006 ( 0.21283 4.00000) 4.63208 8.02299 0.01850 2.67753 0.00002 0.00003 ( 0.21277 4.00000) 4.63208 8.02296 5.07336 2.67761 0.00008 -0.00004 ( 0.21277 4.00000) 7.72012 0.89144 2.54650 2.66990 0.00007 0.00000 ( 0.21283 4.00000) 7.72012 4.45721 7.60140 2.66987 0.00003 -0.00002 ( 0.21283 4.00000) 6.17610 0.00000 0.01850 2.67754 0.00001 0.00002 ( 0.21277 4.00000) 6.17610 10.69729 5.07336 2.67754 -0.00003 -0.00001 ( 0.21277 4.00000) 6.17610 3.56576 2.54650 2.66986 -0.00007 0.00003 ( 0.21283 4.00000) 6.17610 1.78289 7.60140 2.66987 -0.00005 0.00008 ( 0.21283 4.00000) 7.72012 2.67434 0.01850 2.67752 0.00002 -0.00001 ( 0.21277 4.00000) 7.72012 2.67431 5.07336 2.67758 -0.00004 -0.00004 ( 0.21277 4.00000) 7.72012 6.24009 2.54650 2.66987 0.00000 0.00003 ( 0.21283 4.00000) 7.72012 9.80586 7.60140 2.66993 0.00001 -0.00002 ( 0.21283 4.00000) 6.17610 5.34866 0.01850 2.67757 -0.00002 -0.00003 ( 0.21277 4.00000) 6.17610 5.34864 5.07336 2.67758 -0.00001 0.00004 ( 0.21277 4.00000) 6.17610 8.91441 2.54650 2.66986 0.00000 0.00001 ( 0.21283 4.00000) 6.17610 7.13154 7.60140 2.66986 -0.00004 0.00000 ( 0.21283 4.00000) 7.72012 8.02299 0.01850 2.67754 -0.00001 0.00001 ( 0.21277 4.00000) 7.72012 8.02296 5.07336 2.67756 0.00002 -0.00000 ( 0.21277 4.00000) 10.80818 0.89144 2.54650 2.66985 -0.00001 0.00005 ( 0.21283 4.00000) 10.80818 4.45721 7.60140 2.66983 -0.00001 0.00005 ( 0.21283 4.00000) 9.26415 0.00000 0.01850 2.67761 0.00012 0.00007 ( 0.21277 4.00000) 9.26415 10.69729 5.07336 2.67756 0.00001 -0.00007 ( 0.21277 4.00000) 9.26415 3.56576 2.54650 2.66990 0.00000 0.00002 ( 0.21283 4.00000) 9.26415 1.78289 7.60140 2.66989 0.00005 0.00001 ( 0.21283 4.00000) 10.80818 2.67434 0.01850 2.67753 -0.00002 0.00000 ( 0.21277 4.00000) 10.80818 2.67431 5.07336 2.67756 0.00000 -0.00004 ( 0.21277 4.00000) 10.80818 6.24009 2.54650 2.66987 -0.00002 -0.00002 ( 0.21283 4.00000) 10.80818 9.80586 7.60140 2.66986 0.00001 0.00002 ( 0.21283 4.00000) 9.26415 5.34866 0.01850 2.67752 -0.00002 0.00005 ( 0.21277 4.00000) 9.26415 5.34864 5.07336 2.67756 0.00001 0.00004 ( 0.21277 4.00000) 9.26415 8.91441 2.54650 2.66991 0.00003 -0.00002 ( 0.21283 4.00000) 9.26415 7.13154 7.60140 2.66991 -0.00000 0.00002 ( 0.21283 4.00000) 10.80818 8.02299 0.01850 2.67750 0.00004 0.00003 ( 0.21277 4.00000) 10.80818 8.02296 5.07336 2.67760 0.00008 0.00003 ( 0.21277 4.00000) 1.54402 0.89143 4.44749 -2.69464 0.00015 -0.00005 ( -0.08974 4.00000) 1.54402 4.45722 9.50239 -2.69483 0.00001 0.00000 ( -0.08974 4.00000) 0.00000 0.00000 1.91352 -2.64992 -0.00004 0.00008 ( -0.08957 4.00000) 0.00000 10.69730 6.96842 -2.64990 0.00010 0.00015 ( -0.08957 4.00000) 0.00000 3.56575 4.44749 -2.69465 0.00001 0.00003 ( -0.08974 4.00000) 0.00000 1.78290 9.50239 -2.69471 0.00005 0.00017 ( -0.08974 4.00000) 1.54402 2.67433 1.91352 -2.64985 0.00005 0.00001 ( -0.08958 4.00000) 1.54402 2.67433 6.96842 -2.64968 0.00002 -0.00011 ( -0.08957 4.00000) 1.54402 6.24008 4.44749 -2.69469 0.00010 -0.00004 ( -0.08974 4.00000) 1.54402 9.80587 9.50239 -2.69481 0.00005 -0.00002 ( -0.08974 4.00000) 0.00000 5.34865 1.91352 -2.64995 -0.00000 -0.00008 ( -0.08957 4.00000) 0.00000 5.34865 6.96842 -2.64965 0.00009 0.00004 ( -0.08957 4.00000) 0.00000 8.91440 4.44749 -2.69468 0.00009 0.00002 ( -0.08974 4.00000) 0.00000 7.13155 9.50239 -2.69482 0.00001 0.00002 ( -0.08974 4.00000) 1.54402 8.02298 1.91352 -2.64985 -0.00006 0.00004 ( -0.08957 4.00000) 1.54402 8.02298 6.96842 -2.64980 0.00003 -0.00005 ( -0.08957 4.00000) 4.63208 0.89143 4.44749 -2.69466 0.00002 -0.00002 ( -0.08974 4.00000) 4.63208 4.45722 9.50239 -2.69481 0.00002 0.00003 ( -0.08974 4.00000) 3.08805 0.00000 1.91352 -2.64985 -0.00018 -0.00001 ( -0.08957 4.00000) 3.08805 10.69730 6.96842 -2.64988 -0.00001 0.00007 ( -0.08957 4.00000) 3.08805 3.56575 4.44749 -2.69468 -0.00007 0.00013 ( -0.08974 4.00000) 3.08805 1.78290 9.50239 -2.69471 -0.00008 -0.00001 ( -0.08974 4.00000) 4.63208 2.67433 1.91352 -2.64980 0.00004 0.00005 ( -0.08958 4.00000) 4.63208 2.67433 6.96842 -2.64978 0.00004 0.00021 ( -0.08957 4.00000) 4.63208 6.24008 4.44749 -2.69467 0.00001 0.00012 ( -0.08974 4.00000) 4.63208 9.80587 9.50239 -2.69479 -0.00006 -0.00001 ( -0.08974 4.00000) 3.08805 5.34865 1.91352 -2.64986 0.00011 0.00008 ( -0.08957 4.00000) 3.08805 5.34865 6.96842 -2.64968 0.00010 0.00007 ( -0.08957 4.00000) 3.08805 8.91440 4.44749 -2.69471 0.00011 0.00001 ( -0.08974 4.00000) 3.08805 7.13155 9.50239 -2.69485 -0.00006 0.00006 ( -0.08974 4.00000) 4.63208 8.02298 1.91352 -2.64985 -0.00003 0.00010 ( -0.08957 4.00000) 4.63208 8.02298 6.96842 -2.64979 0.00001 -0.00002 ( -0.08957 4.00000) 7.72012 0.89143 4.44749 -2.69465 0.00006 -0.00009 ( -0.08974 4.00000) 7.72012 4.45722 9.50239 -2.69480 0.00004 0.00005 ( -0.08974 4.00000) 6.17610 0.00000 1.91352 -2.64991 -0.00007 -0.00004 ( -0.08957 4.00000) 6.17610 10.69730 6.96842 -2.64989 0.00010 0.00000 ( -0.08957 4.00000) 6.17610 3.56575 4.44749 -2.69466 0.00001 0.00006 ( -0.08974 4.00000) 6.17610 1.78290 9.50239 -2.69472 0.00007 0.00007 ( -0.08974 4.00000) 7.72012 2.67433 1.91352 -2.64989 -0.00008 0.00004 ( -0.08958 4.00000) 7.72012 2.67433 6.96842 -2.64969 -0.00004 0.00005 ( -0.08957 4.00000) 7.72012 6.24008 4.44749 -2.69462 0.00012 -0.00002 ( -0.08974 4.00000) 7.72012 9.80587 9.50239 -2.69483 -0.00004 -0.00004 ( -0.08974 4.00000) 6.17610 5.34865 1.91352 -2.64990 0.00001 0.00001 ( -0.08957 4.00000) 6.17610 5.34865 6.96842 -2.64962 0.00008 -0.00002 ( -0.08957 4.00000) 6.17610 8.91440 4.44749 -2.69475 0.00006 -0.00007 ( -0.08974 4.00000) 6.17610 7.13155 9.50239 -2.69490 -0.00004 -0.00002 ( -0.08974 4.00000) 7.72012 8.02298 1.91352 -2.64985 0.00004 0.00004 ( -0.08957 4.00000) 7.72012 8.02298 6.96842 -2.64980 0.00009 -0.00002 ( -0.08957 4.00000) 10.80818 0.89143 4.44749 -2.69465 0.00000 0.00007 ( -0.08974 4.00000) 10.80818 4.45722 9.50239 -2.69484 0.00006 0.00002 ( -0.08974 4.00000) 9.26415 0.00000 1.91352 -2.64982 0.00005 0.00004 ( -0.08957 4.00000) 9.26415 10.69730 6.96842 -2.64990 -0.00000 0.00006 ( -0.08957 4.00000) 9.26415 3.56575 4.44749 -2.69464 -0.00005 0.00012 ( -0.08974 4.00000) 9.26415 1.78290 9.50239 -2.69470 -0.00003 0.00000 ( -0.08974 4.00000) 10.80818 2.67433 1.91352 -2.64990 0.00007 0.00004 ( -0.08958 4.00000) 10.80818 2.67433 6.96842 -2.64978 0.00005 0.00014 ( -0.08957 4.00000) 10.80818 6.24008 4.44749 -2.69457 0.00007 0.00001 ( -0.08974 4.00000) 10.80818 9.80587 9.50239 -2.69484 -0.00007 0.00003 ( -0.08974 4.00000) 9.26415 5.34865 1.91352 -2.64982 -0.00011 0.00005 ( -0.08957 4.00000) 9.26415 5.34865 6.96842 -2.64970 0.00004 -0.00003 ( -0.08957 4.00000) 9.26415 8.91440 4.44749 -2.69473 0.00010 -0.00008 ( -0.08974 4.00000) 9.26415 7.13155 9.50239 -2.69486 -0.00002 0.00002 ( -0.08974 4.00000) 10.80818 8.02298 1.91352 -2.64981 -0.00002 0.00004 ( -0.08957 4.00000) 10.80818 8.02298 6.96842 -2.64982 0.00013 0.00003 ( -0.08957 4.00000) ----------------------------------------------------------------------------------------- total drift (improves with k-points): 0.09200 0.00172 0.00223 -------------------------------------------------------------------------------------------------------- Linear response to external field, progress : Direction: 2 ----------------------------------------- Iteration 2( 1) --------------------------------------- POT+DIJ: cpu time 3.8408: real time 3.8423 HAMIL1: cpu time 6.5777: real time 6.5837 LRDIAG: cpu time 3.4710: real time 3.4717 LRDIIS: cpu time 16.0492: real time 16.0606 LRDIAG: cpu time 5.9477: real time 5.9481 -------------------------------------------- LOOP: cpu time 35.8868: real time 35.9069 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 = -22.47147322 --------------------------------------------------- free energy TOTEN = -22.47147322 eV energy without entropy = -22.47147322 ----------------------------------------- Iteration 2( 2) --------------------------------------- POT+DIJ: cpu time 4.2676: real time 4.2706 HAMIL1: cpu time 6.4767: real time 6.4818 LRDIAG: cpu time 3.4039: real time 3.4060 LRDIIS: cpu time 13.7010: real time 13.7122 LRDIAG: cpu time 4.6055: real time 4.6062 MIXING: cpu time 0.0517: real time 0.0517 -------------------------------------------- LOOP: cpu time 35.3344: real time 35.3557 Broyden mixing: rms(total) = 0.69577E+00 rms(broyden)= 0.69547E+00 rms(prec ) = 0.82000E+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 = -23.05301577 --------------------------------------------------- free energy TOTEN = -23.05301577 eV energy without entropy = -23.05301577 ----------------------------------------- Iteration 2( 3) --------------------------------------- POT+DIJ: cpu time 4.4966: real time 4.4987 HAMIL1: cpu time 6.5615: real time 6.5677 LRDIAG: cpu time 3.4620: real time 3.4616 LRDIIS: cpu time 14.1907: real time 14.2003 LRDIAG: cpu time 3.2391: real time 3.2382 MIXING: cpu time 0.0540: real time 0.0541 -------------------------------------------- LOOP: cpu time 35.6675: real time 35.6835 Broyden mixing: rms(total) = 0.41074E+00 rms(broyden)= 0.41072E+00 rms(prec ) = 0.47794E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3588 2.3588 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.43827530 -V(xc)+E(xc) XCENC = 0.25256920 PAW double counting = 1.95099507 -1.94883518 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.21895891 --------------------------------------------------- free energy TOTEN = -22.40250512 eV energy without entropy = -22.40250512 ----------------------------------------- Iteration 2( 4) --------------------------------------- POT+DIJ: cpu time 4.4512: real time 4.4524 HAMIL1: cpu time 6.8662: real time 6.8709 LRDIAG: cpu time 3.4400: real time 3.4403 LRDIIS: cpu time 14.1803: real time 14.1893 LRDIAG: cpu time 3.1732: real time 3.1727 MIXING: cpu time 0.0480: real time 0.0481 -------------------------------------------- LOOP: cpu time 34.8879: real time 34.9024 Broyden mixing: rms(total) = 0.64017E-01 rms(broyden)= 0.64011E-01 rms(prec ) = 0.72718E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.2192 2.0580 2.3803 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.32912027 -V(xc)+E(xc) XCENC = 1.41649996 PAW double counting = 10.44449709 -10.43116902 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.41268254 --------------------------------------------------- free energy TOTEN = -22.31197478 eV energy without entropy = -22.31197478 ----------------------------------------- Iteration 2( 5) --------------------------------------- POT+DIJ: cpu time 4.5521: real time 4.5540 HAMIL1: cpu time 6.9206: real time 6.9241 LRDIAG: cpu time 3.7981: real time 3.7989 LRDIIS: cpu time 14.4168: real time 14.4283 LRDIAG: cpu time 3.1610: real time 3.1591 MIXING: cpu time 0.0541: real time 0.0543 -------------------------------------------- LOOP: cpu time 35.5970: real time 35.6136 Broyden mixing: rms(total) = 0.76632E-02 rms(broyden)= 0.76614E-02 rms(prec ) = 0.83686E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0148 1.4794 2.4671 2.0977 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.40544576 -V(xc)+E(xc) XCENC = 1.54781736 PAW double counting = 10.35072442 -10.33523714 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.50557838 --------------------------------------------------- free energy TOTEN = -22.34771949 eV energy without entropy = -22.34771949 ----------------------------------------- Iteration 2( 6) --------------------------------------- POT+DIJ: cpu time 3.9459: real time 3.9496 HAMIL1: cpu time 6.9913: real time 6.9951 LRDIAG: cpu time 3.1232: real time 3.1237 LRDIIS: cpu time 15.5929: real time 15.6010 LRDIAG: cpu time 3.1901: real time 3.1897 MIXING: cpu time 0.0397: real time 0.0397 -------------------------------------------- LOOP: cpu time 35.6203: real time 35.6355 Broyden mixing: rms(total) = 0.37220E-02 rms(broyden)= 0.37214E-02 rms(prec ) = 0.39988E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1053 1.0497 3.0004 1.8639 2.5072 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41767482 -V(xc)+E(xc) XCENC = 1.56132026 PAW double counting = 10.14539028 -10.12994915 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.51183673 --------------------------------------------------- free energy TOTEN = -22.35275016 eV energy without entropy = -22.35275016 ----------------------------------------- Iteration 2( 7) --------------------------------------- POT+DIJ: cpu time 3.9395: real time 3.9419 HAMIL1: cpu time 6.7976: real time 6.8015 LRDIAG: cpu time 3.4224: real time 3.4211 LRDIIS: cpu time 14.9474: real time 14.9601 LRDIAG: cpu time 3.5294: real time 3.5296 MIXING: cpu time 0.0584: real time 0.0585 -------------------------------------------- LOOP: cpu time 35.7780: real time 35.7962 Broyden mixing: rms(total) = 0.73943E-03 rms(broyden)= 0.73919E-03 rms(prec ) = 0.87741E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8679 2.8249 2.4319 1.9787 0.9408 1.1634 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42113747 -V(xc)+E(xc) XCENC = 1.56776456 PAW double counting = 9.94429445 -9.92894998 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.51814626 --------------------------------------------------- free energy TOTEN = -22.35617470 eV energy without entropy = -22.35617470 ----------------------------------------- Iteration 2( 8) --------------------------------------- POT+DIJ: cpu time 4.2192: real time 4.2212 HAMIL1: cpu time 6.2030: real time 6.2097 LRDIAG: cpu time 4.3626: real time 4.3657 LRDIIS: cpu time 16.2115: real time 16.2178 LRDIAG: cpu time 3.9272: real time 3.9247 MIXING: cpu time 0.0706: real time 0.0706 -------------------------------------------- LOOP: cpu time 38.1520: real time 38.1653 Broyden mixing: rms(total) = 0.21190E-03 rms(broyden)= 0.21178E-03 rms(prec ) = 0.24775E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8576 2.9035 2.4560 1.9142 1.9142 0.9788 0.9788 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42389950 -V(xc)+E(xc) XCENC = 1.56858074 PAW double counting = 9.96801876 -9.95266577 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.51609313 --------------------------------------------------- free energy TOTEN = -22.35605889 eV energy without entropy = -22.35605889 ----------------------------------------- Iteration 2( 9) --------------------------------------- POT+DIJ: cpu time 4.7775: real time 4.7789 HAMIL1: cpu time 6.7357: real time 6.7406 LRDIAG: cpu time 3.9513: real time 3.9511 LRDIIS: cpu time 15.6453: real time 15.6532 LRDIAG: cpu time 2.9329: real time 2.9319 MIXING: cpu time 0.0799: real time 0.0800 -------------------------------------------- LOOP: cpu time 37.0528: real time 37.0652 Broyden mixing: rms(total) = 0.55213E-04 rms(broyden)= 0.55192E-04 rms(prec ) = 0.60153E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8206 2.8855 2.4978 2.3118 1.9109 1.1858 1.0250 0.9276 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42345533 -V(xc)+E(xc) XCENC = 1.56854984 PAW double counting = 9.96817890 -9.95281790 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.51658417 --------------------------------------------------- free energy TOTEN = -22.35612865 eV energy without entropy = -22.35612865 ----------------------------------------- Iteration 2( 10) --------------------------------------- POT+DIJ: cpu time 4.7489: real time 4.7500 HAMIL1: cpu time 7.2596: real time 7.2643 LRDIAG: cpu time 3.5972: real time 3.5953 LRDIIS: cpu time 16.4903: real time 16.4963 LRDIAG: cpu time 3.1547: real time 3.1535 MIXING: cpu time 0.0627: real time 0.0629 -------------------------------------------- LOOP: cpu time 38.0899: real time 38.0976 Broyden mixing: rms(total) = 0.19910E-04 rms(broyden)= 0.19906E-04 rms(prec ) = 0.21685E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8209 2.9070 2.5213 2.4853 2.0178 1.6424 1.0691 0.9622 0.9622 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42346447 -V(xc)+E(xc) XCENC = 1.56853152 PAW double counting = 9.96943635 -9.95407436 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.51656173 --------------------------------------------------- free energy TOTEN = -22.35613269 eV energy without entropy = -22.35613269 ----------------------------------------- Iteration 2( 11) --------------------------------------- POT+DIJ: cpu time 4.0685: real time 4.0717 HAMIL1: cpu time 6.4955: real time 6.5018 LRDIAG: cpu time 3.4685: real time 3.4692 LRDIIS: cpu time 17.2601: real time 17.2720 LRDIAG: cpu time 3.2708: real time 3.2707 MIXING: cpu time 0.0630: real time 0.0630 -------------------------------------------- LOOP: cpu time 37.5263: real time 37.5482 Broyden mixing: rms(total) = 0.82288E-05 rms(broyden)= 0.82278E-05 rms(prec ) = 0.98097E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7918 2.9204 2.7279 2.4501 2.1020 1.8985 1.1501 1.0356 0.9634 0.8784 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42344937 -V(xc)+E(xc) XCENC = 1.56853946 PAW double counting = 9.97042363 -9.95506042 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.51658869 --------------------------------------------------- free energy TOTEN = -22.35613540 eV energy without entropy = -22.35613540 ----------------------------------------- Iteration 2( 12) --------------------------------------- POT+DIJ: cpu time 4.7568: real time 4.7594 HAMIL1: cpu time 6.9298: real time 6.9355 LRDIAG: cpu time 3.5415: real time 3.5411 LRDIIS: cpu time 16.9400: real time 16.9524 LRDIAG: cpu time 3.1617: real time 3.1606 MIXING: cpu time 0.0967: real time 0.0969 -------------------------------------------- LOOP: cpu time 38.9962: real time 39.0148 Broyden mixing: rms(total) = 0.15449E-05 rms(broyden)= 0.15438E-05 rms(prec ) = 0.17241E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7271 2.9256 2.6990 2.4369 2.1631 1.8887 1.1716 1.1716 0.9338 0.9338 0.9473 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42345513 -V(xc)+E(xc) XCENC = 1.56853795 PAW double counting = 9.97046179 -9.95509883 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.51658168 --------------------------------------------------- free energy TOTEN = -22.35613591 eV energy without entropy = -22.35613591 ----------------------------------------- Iteration 2( 13) --------------------------------------- POT+DIJ: cpu time 4.5077: real time 4.5127 HAMIL1: cpu time 6.5394: real time 6.5449 LRDIAG: cpu time 3.5984: real time 3.5976 LRDIIS: cpu time 18.6500: real time 18.6589 LRDIAG: cpu time 3.0584: real time 3.0591 MIXING: cpu time 0.0325: real time 0.0325 -------------------------------------------- LOOP: cpu time 38.6625: real time 38.6818 Broyden mixing: rms(total) = 0.11485E-05 rms(broyden)= 0.11484E-05 rms(prec ) = 0.13292E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6784 2.9292 2.7150 2.4329 2.2265 1.8879 1.4086 1.2134 0.9813 0.9813 0.9473 0.7392 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42345572 -V(xc)+E(xc) XCENC = 1.56853825 PAW double counting = 9.97046085 -9.95509794 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.51658148 --------------------------------------------------- free energy TOTEN = -22.35613605 eV energy without entropy = -22.35613605 ----------------------------------------- Iteration 2( 14) --------------------------------------- POT+DIJ: cpu time 4.0049: real time 4.0091 HAMIL1: cpu time 6.6416: real time 6.6508 LRDIAG: cpu time 3.3432: real time 3.3448 LRDIIS: cpu time 18.9458: real time 18.9630 LRDIAG: cpu time 3.2711: real time 3.2694 MIXING: cpu time 0.0722: real time 0.0722 -------------------------------------------- LOOP: cpu time 39.4972: real time 39.5262 Broyden mixing: rms(total) = 0.55196E-06 rms(broyden)= 0.55187E-06 rms(prec ) = 0.62003E-06 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6340 2.9363 2.7411 2.4408 2.2582 1.8739 1.6202 1.2266 1.0232 1.0232 0.9509 0.7567 0.7567 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42345682 -V(xc)+E(xc) XCENC = 1.56853842 PAW double counting = 9.97046679 -9.95510389 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.51658051 --------------------------------------------------- free energy TOTEN = -22.35613601 eV energy without entropy = -22.35613601 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 2 : -0.000 44.314 -0.000 dielectric tensor component 2 : -0.000 7.003 -0.000 -------------------------------------------------------------------------------------------------------- FORLOC: cpu time 0.0158: real time 0.0158 FORNL : cpu time 5.8055: real time 5.8013 STRESS: cpu time 13.2269: real time 13.2320 FORCOR: cpu time 0.0376: real time 0.0376 OFIELD: cpu time 0.0079: real time 0.0079 FORLOC: cpu time 0.0247: real time 0.0246 FORNL : cpu time 5.8274: real time 5.8249 STRESS: cpu time 13.4047: real time 13.4080 FORCOR: cpu time 0.0430: real time 0.0431 OFIELD: cpu time 0.0077: real time 0.0077 FORNLD: cpu time 796.9795: real time 797.5042 PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst) ----------------------------------------------------------------------------- -0.00149 0.00023 0.00007 ( -0.00002 0.00000 0.00000) 0.00023 0.00104 48.55738 ( 0.00000 0.00000 1.91309) 0.00006 48.55739 0.00050 ( 0.00000 1.91309 -0.00001) PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2) ----------------------------------------------------------------------------- -0.00002 0.00000 0.00000 0.00000 0.00001 0.58238 0.00000 0.58238 0.00001 POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic) ----------------------------------------------------------------------------------------- 1.54402 0.89144 2.54650 -0.00001 2.67015 -0.00005 ( 0.21283 4.00000) 1.54402 4.45721 7.60140 0.00001 2.67005 0.00009 ( 0.21283 4.00000) 0.00000 0.00000 0.01850 0.00001 2.67761 -0.00000 ( 0.21277 4.00000) 0.00000 10.69729 5.07336 -0.00004 2.67774 0.00004 ( 0.21277 4.00000) 0.00000 3.56576 2.54650 0.00003 2.67008 -0.00001 ( 0.21283 4.00000) 0.00000 1.78289 7.60140 -0.00001 2.67001 -0.00001 ( 0.21283 4.00000) 1.54402 2.67434 0.01850 -0.00000 2.67776 -0.00001 ( 0.21277 4.00000) 1.54402 2.67431 5.07336 -0.00001 2.67774 0.00000 ( 0.21277 4.00000) 1.54402 6.24009 2.54650 -0.00005 2.67008 -0.00003 ( 0.21283 4.00000) 1.54402 9.80586 7.60140 -0.00001 2.67005 0.00002 ( 0.21283 4.00000) 0.00000 5.34866 0.01850 0.00007 2.67774 -0.00002 ( 0.21277 4.00000) 0.00000 5.34864 5.07336 -0.00005 2.67772 -0.00004 ( 0.21277 4.00000) 0.00000 8.91441 2.54650 -0.00003 2.67004 0.00002 ( 0.21283 4.00000) 0.00000 7.13154 7.60140 -0.00001 2.67008 0.00012 ( 0.21283 4.00000) 1.54402 8.02299 0.01850 -0.00006 2.67764 0.00000 ( 0.21277 4.00000) 1.54402 8.02296 5.07336 0.00001 2.67773 0.00005 ( 0.21277 4.00000) 4.63208 0.89144 2.54650 0.00002 2.67002 -0.00009 ( 0.21283 4.00000) 4.63208 4.45721 7.60140 -0.00001 2.67007 0.00003 ( 0.21283 4.00000) 3.08805 0.00000 0.01850 -0.00006 2.67764 -0.00001 ( 0.21277 4.00000) 3.08805 10.69729 5.07336 0.00000 2.67771 0.00004 ( 0.21277 4.00000) 3.08805 3.56576 2.54650 0.00001 2.67010 -0.00002 ( 0.21283 4.00000) 3.08805 1.78289 7.60140 0.00000 2.67006 -0.00009 ( 0.21283 4.00000) 4.63208 2.67434 0.01850 0.00002 2.67773 -0.00001 ( 0.21277 4.00000) 4.63208 2.67431 5.07336 -0.00002 2.67778 -0.00002 ( 0.21277 4.00000) 4.63208 6.24009 2.54650 0.00006 2.67004 -0.00001 ( 0.21283 4.00000) 4.63208 9.80586 7.60140 0.00001 2.67008 0.00001 ( 0.21283 4.00000) 3.08805 5.34866 0.01850 -0.00002 2.67774 -0.00000 ( 0.21277 4.00000) 3.08805 5.34864 5.07336 0.00004 2.67770 -0.00005 ( 0.21277 4.00000) 3.08805 8.91441 2.54650 0.00001 2.67004 0.00002 ( 0.21283 4.00000) 3.08805 7.13154 7.60140 0.00001 2.67007 -0.00000 ( 0.21283 4.00000) 4.63208 8.02299 0.01850 0.00005 2.67767 -0.00002 ( 0.21277 4.00000) 4.63208 8.02296 5.07336 0.00002 2.67774 0.00005 ( 0.21277 4.00000) 7.72012 0.89144 2.54650 -0.00001 2.67014 -0.00002 ( 0.21283 4.00000) 7.72012 4.45721 7.60140 0.00001 2.67004 0.00006 ( 0.21283 4.00000) 6.17610 0.00000 0.01850 0.00001 2.67767 0.00003 ( 0.21277 4.00000) 6.17610 10.69729 5.07336 -0.00003 2.67769 0.00004 ( 0.21277 4.00000) 6.17610 3.56576 2.54650 -0.00001 2.67008 0.00002 ( 0.21283 4.00000) 6.17610 1.78289 7.60140 0.00002 2.67002 0.00001 ( 0.21283 4.00000) 7.72012 2.67434 0.01850 -0.00002 2.67772 -0.00002 ( 0.21277 4.00000) 7.72012 2.67431 5.07336 -0.00001 2.67771 -0.00004 ( 0.21277 4.00000) 7.72012 6.24009 2.54650 -0.00004 2.67011 -0.00001 ( 0.21283 4.00000) 7.72012 9.80586 7.60140 0.00003 2.67009 0.00002 ( 0.21283 4.00000) 6.17610 5.34866 0.01850 0.00002 2.67773 -0.00000 ( 0.21277 4.00000) 6.17610 5.34864 5.07336 0.00001 2.67777 -0.00004 ( 0.21277 4.00000) 6.17610 8.91441 2.54650 -0.00003 2.67005 0.00003 ( 0.21283 4.00000) 6.17610 7.13154 7.60140 -0.00005 2.67012 0.00008 ( 0.21283 4.00000) 7.72012 8.02299 0.01850 -0.00006 2.67765 -0.00000 ( 0.21277 4.00000) 7.72012 8.02296 5.07336 -0.00005 2.67770 0.00003 ( 0.21277 4.00000) 10.80818 0.89144 2.54650 -0.00000 2.67008 -0.00005 ( 0.21283 4.00000) 10.80818 4.45721 7.60140 0.00001 2.67004 0.00003 ( 0.21283 4.00000) 9.26415 0.00000 0.01850 -0.00004 2.67762 0.00002 ( 0.21277 4.00000) 9.26415 10.69729 5.07336 -0.00003 2.67775 0.00004 ( 0.21277 4.00000) 9.26415 3.56576 2.54650 0.00003 2.67007 -0.00005 ( 0.21283 4.00000) 9.26415 1.78289 7.60140 -0.00003 2.67008 -0.00004 ( 0.21283 4.00000) 10.80818 2.67434 0.01850 0.00003 2.67777 0.00000 ( 0.21277 4.00000) 10.80818 2.67431 5.07336 0.00004 2.67777 0.00003 ( 0.21277 4.00000) 10.80818 6.24009 2.54650 0.00004 2.67005 0.00002 ( 0.21283 4.00000) 10.80818 9.80586 7.60140 0.00003 2.67010 -0.00002 ( 0.21283 4.00000) 9.26415 5.34866 0.01850 0.00006 2.67778 -0.00001 ( 0.21277 4.00000) 9.26415 5.34864 5.07336 0.00000 2.67774 -0.00006 ( 0.21277 4.00000) 9.26415 8.91441 2.54650 0.00001 2.67001 0.00001 ( 0.21283 4.00000) 9.26415 7.13154 7.60140 0.00001 2.67007 0.00008 ( 0.21283 4.00000) 10.80818 8.02299 0.01850 0.00004 2.67766 -0.00005 ( 0.21277 4.00000) 10.80818 8.02296 5.07336 0.00003 2.67768 0.00004 ( 0.21277 4.00000) 1.54402 0.89143 4.44749 0.00006 -2.69420 0.00004 ( -0.08974 4.00000) 1.54402 4.45722 9.50239 -0.00014 -2.69407 0.00011 ( -0.08974 4.00000) 0.00000 0.00000 1.91352 -0.00001 -2.64921 0.00000 ( -0.08957 4.00000) 0.00000 10.69730 6.96842 -0.00003 -2.64928 0.00017 ( -0.08957 4.00000) 0.00000 3.56575 4.44749 0.00004 -2.69423 0.00002 ( -0.08974 4.00000) 0.00000 1.78290 9.50239 0.00005 -2.69428 -0.00002 ( -0.08974 4.00000) 1.54402 2.67433 1.91352 -0.00015 -2.64928 -0.00000 ( -0.08958 4.00000) 1.54402 2.67433 6.96842 0.00011 -2.64941 0.00001 ( -0.08957 4.00000) 1.54402 6.24008 4.44749 -0.00000 -2.69421 -0.00003 ( -0.08974 4.00000) 1.54402 9.80587 9.50239 0.00010 -2.69422 -0.00005 ( -0.08974 4.00000) 0.00000 5.34865 1.91352 0.00003 -2.64930 0.00000 ( -0.08957 4.00000) 0.00000 5.34865 6.96842 0.00002 -2.64938 0.00012 ( -0.08957 4.00000) 0.00000 8.91440 4.44749 -0.00001 -2.69413 0.00014 ( -0.08974 4.00000) 0.00000 7.13155 9.50239 -0.00002 -2.69415 0.00009 ( -0.08974 4.00000) 1.54402 8.02298 1.91352 0.00000 -2.64928 -0.00000 ( -0.08957 4.00000) 1.54402 8.02298 6.96842 0.00004 -2.64927 0.00004 ( -0.08957 4.00000) 4.63208 0.89143 4.44749 0.00004 -2.69423 0.00015 ( -0.08974 4.00000) 4.63208 4.45722 9.50239 -0.00001 -2.69420 0.00008 ( -0.08974 4.00000) 3.08805 0.00000 1.91352 -0.00004 -2.64914 -0.00004 ( -0.08957 4.00000) 3.08805 10.69730 6.96842 0.00002 -2.64932 0.00009 ( -0.08957 4.00000) 3.08805 3.56575 4.44749 0.00006 -2.69422 0.00003 ( -0.08974 4.00000) 3.08805 1.78290 9.50239 -0.00007 -2.69417 0.00009 ( -0.08974 4.00000) 4.63208 2.67433 1.91352 -0.00002 -2.64924 0.00004 ( -0.08958 4.00000) 4.63208 2.67433 6.96842 0.00006 -2.64940 0.00003 ( -0.08957 4.00000) 4.63208 6.24008 4.44749 0.00007 -2.69426 0.00002 ( -0.08974 4.00000) 4.63208 9.80587 9.50239 0.00006 -2.69414 0.00001 ( -0.08974 4.00000) 3.08805 5.34865 1.91352 0.00001 -2.64926 -0.00005 ( -0.08957 4.00000) 3.08805 5.34865 6.96842 0.00000 -2.64930 0.00003 ( -0.08957 4.00000) 3.08805 8.91440 4.44749 0.00007 -2.69432 0.00008 ( -0.08974 4.00000) 3.08805 7.13155 9.50239 0.00007 -2.69428 0.00012 ( -0.08974 4.00000) 4.63208 8.02298 1.91352 0.00006 -2.64917 0.00017 ( -0.08957 4.00000) 4.63208 8.02298 6.96842 0.00008 -2.64934 0.00001 ( -0.08957 4.00000) 7.72012 0.89143 4.44749 0.00010 -2.69419 0.00003 ( -0.08974 4.00000) 7.72012 4.45722 9.50239 -0.00011 -2.69412 0.00003 ( -0.08974 4.00000) 6.17610 0.00000 1.91352 -0.00004 -2.64919 0.00003 ( -0.08957 4.00000) 6.17610 10.69730 6.96842 0.00002 -2.64921 0.00009 ( -0.08957 4.00000) 6.17610 3.56575 4.44749 0.00008 -2.69424 -0.00007 ( -0.08974 4.00000) 6.17610 1.78290 9.50239 0.00007 -2.69418 0.00000 ( -0.08974 4.00000) 7.72012 2.67433 1.91352 -0.00007 -2.64924 -0.00007 ( -0.08958 4.00000) 7.72012 2.67433 6.96842 0.00007 -2.64936 0.00010 ( -0.08957 4.00000) 7.72012 6.24008 4.44749 -0.00000 -2.69416 0.00005 ( -0.08974 4.00000) 7.72012 9.80587 9.50239 0.00010 -2.69425 0.00002 ( -0.08974 4.00000) 6.17610 5.34865 1.91352 -0.00002 -2.64925 0.00009 ( -0.08957 4.00000) 6.17610 5.34865 6.96842 0.00002 -2.64933 -0.00004 ( -0.08957 4.00000) 6.17610 8.91440 4.44749 0.00001 -2.69412 0.00016 ( -0.08974 4.00000) 6.17610 7.13155 9.50239 -0.00006 -2.69406 0.00002 ( -0.08974 4.00000) 7.72012 8.02298 1.91352 -0.00013 -2.64920 0.00002 ( -0.08957 4.00000) 7.72012 8.02298 6.96842 0.00006 -2.64929 0.00009 ( -0.08957 4.00000) 10.80818 0.89143 4.44749 0.00007 -2.69422 0.00011 ( -0.08974 4.00000) 10.80818 4.45722 9.50239 -0.00004 -2.69426 0.00007 ( -0.08974 4.00000) 9.26415 0.00000 1.91352 -0.00002 -2.64917 0.00004 ( -0.08957 4.00000) 9.26415 10.69730 6.96842 0.00005 -2.64935 0.00007 ( -0.08957 4.00000) 9.26415 3.56575 4.44749 0.00004 -2.69415 0.00008 ( -0.08974 4.00000) 9.26415 1.78290 9.50239 -0.00008 -2.69415 0.00009 ( -0.08974 4.00000) 10.80818 2.67433 1.91352 -0.00006 -2.64914 0.00005 ( -0.08958 4.00000) 10.80818 2.67433 6.96842 0.00009 -2.64941 0.00006 ( -0.08957 4.00000) 10.80818 6.24008 4.44749 0.00010 -2.69425 0.00001 ( -0.08974 4.00000) 10.80818 9.80587 9.50239 0.00008 -2.69419 -0.00002 ( -0.08974 4.00000) 9.26415 5.34865 1.91352 -0.00002 -2.64926 0.00002 ( -0.08957 4.00000) 9.26415 5.34865 6.96842 0.00005 -2.64939 0.00001 ( -0.08957 4.00000) 9.26415 8.91440 4.44749 0.00007 -2.69430 0.00001 ( -0.08974 4.00000) 9.26415 7.13155 9.50239 0.00009 -2.69427 0.00017 ( -0.08974 4.00000) 10.80818 8.02298 1.91352 0.00002 -2.64922 0.00013 ( -0.08957 4.00000) 10.80818 8.02298 6.96842 0.00004 -2.64933 0.00002 ( -0.08957 4.00000) ----------------------------------------------------------------------------------------- total drift (improves with k-points): 0.00114 0.13762 0.00316 -------------------------------------------------------------------------------------------------------- Linear response to external field, progress : Direction: 3 ----------------------------------------- Iteration 3( 1) --------------------------------------- POT+DIJ: cpu time 3.9241: real time 3.9297 HAMIL1: cpu time 6.5101: real time 6.5177 LRDIAG: cpu time 3.4413: real time 3.4429 LRDIIS: cpu time 16.0075: real time 16.0224 LRDIAG: cpu time 4.7911: real time 4.7930 -------------------------------------------- LOOP: cpu time 34.6745: real time 34.7058 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 = -23.41708824 --------------------------------------------------- free energy TOTEN = -23.41708824 eV energy without entropy = -23.41708824 ----------------------------------------- Iteration 3( 2) --------------------------------------- POT+DIJ: cpu time 4.1811: real time 4.1842 HAMIL1: cpu time 7.8775: real time 7.8844 LRDIAG: cpu time 3.6082: real time 3.6094 LRDIIS: cpu time 14.0887: real time 14.0993 LRDIAG: cpu time 4.6209: real time 4.6216 MIXING: cpu time 0.0330: real time 0.0331 -------------------------------------------- LOOP: cpu time 37.1489: real time 37.1731 Broyden mixing: rms(total) = 0.70072E+00 rms(broyden)= 0.70032E+00 rms(prec ) = 0.82256E+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 = -24.13092417 --------------------------------------------------- free energy TOTEN = -24.13092417 eV energy without entropy = -24.13092417 ----------------------------------------- Iteration 3( 3) --------------------------------------- POT+DIJ: cpu time 4.6447: real time 4.6470 HAMIL1: cpu time 6.7773: real time 6.7834 LRDIAG: cpu time 3.2282: real time 3.2292 LRDIIS: cpu time 14.4565: real time 14.4686 LRDIAG: cpu time 4.1355: real time 4.1347 MIXING: cpu time 0.0503: real time 0.0504 -------------------------------------------- LOOP: cpu time 36.0710: real time 36.0918 Broyden mixing: rms(total) = 0.41480E+00 rms(broyden)= 0.41478E+00 rms(prec ) = 0.48104E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3721 2.3721 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.43513336 -V(xc)+E(xc) XCENC = 0.25506955 PAW double counting = 1.95314745 -1.95077206 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -23.33042740 --------------------------------------------------- free energy TOTEN = -23.50811582 eV energy without entropy = -23.50811582 ----------------------------------------- Iteration 3( 4) --------------------------------------- POT+DIJ: cpu time 3.9778: real time 3.9818 HAMIL1: cpu time 6.5448: real time 6.5500 LRDIAG: cpu time 3.4504: real time 3.4514 LRDIIS: cpu time 14.6128: real time 14.6266 LRDIAG: cpu time 3.7308: real time 3.7317 MIXING: cpu time 0.0855: real time 0.0855 -------------------------------------------- LOOP: cpu time 35.8371: real time 35.8639 Broyden mixing: rms(total) = 0.62752E-01 rms(broyden)= 0.62747E-01 rms(prec ) = 0.71402E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1973 1.9980 2.3967 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.33616364 -V(xc)+E(xc) XCENC = 1.44139353 PAW double counting = 10.67355080 -10.65891400 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.54634363 --------------------------------------------------- free energy TOTEN = -23.42647694 eV energy without entropy = -23.42647694 ----------------------------------------- Iteration 3( 5) --------------------------------------- POT+DIJ: cpu time 3.5783: real time 3.5802 HAMIL1: cpu time 6.8021: real time 6.8069 LRDIAG: cpu time 4.2736: real time 4.2732 LRDIIS: cpu time 14.3377: real time 14.3419 LRDIAG: cpu time 2.7037: real time 2.7032 MIXING: cpu time 0.0559: real time 0.0558 -------------------------------------------- LOOP: cpu time 34.4648: real time 34.4740 Broyden mixing: rms(total) = 0.91941E-02 rms(broyden)= 0.91920E-02 rms(prec ) = 0.10189E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0014 1.4515 2.4395 2.1133 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41176324 -V(xc)+E(xc) XCENC = 1.56729756 PAW double counting = 10.74520802 -10.72844306 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.63151568 --------------------------------------------------- free energy TOTEN = -23.45921641 eV energy without entropy = -23.45921641 ----------------------------------------- Iteration 3( 6) --------------------------------------- POT+DIJ: cpu time 3.8893: real time 3.8919 HAMIL1: cpu time 6.7119: real time 6.7168 LRDIAG: cpu time 3.8717: real time 3.8723 LRDIIS: cpu time 15.3496: real time 15.3622 LRDIAG: cpu time 3.2688: real time 3.2680 MIXING: cpu time 0.0872: real time 0.0872 -------------------------------------------- LOOP: cpu time 36.5516: real time 36.5710 Broyden mixing: rms(total) = 0.37729E-02 rms(broyden)= 0.37721E-02 rms(prec ) = 0.41002E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8910 0.9822 2.4469 2.4469 1.6882 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42179906 -V(xc)+E(xc) XCENC = 1.58120812 PAW double counting = 10.53696426 -10.52021632 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.64079405 --------------------------------------------------- free energy TOTEN = -23.46463705 eV energy without entropy = -23.46463705 ----------------------------------------- Iteration 3( 7) --------------------------------------- POT+DIJ: cpu time 4.3202: real time 4.3217 HAMIL1: cpu time 7.5559: real time 7.5606 LRDIAG: cpu time 3.5380: real time 3.5381 LRDIIS: cpu time 14.9286: real time 14.9395 LRDIAG: cpu time 3.1524: real time 3.1520 MIXING: cpu time 0.0787: real time 0.0787 -------------------------------------------- LOOP: cpu time 36.4483: real time 36.4660 Broyden mixing: rms(total) = 0.13328E-02 rms(broyden)= 0.13326E-02 rms(prec ) = 0.15323E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8903 2.7843 2.4176 1.9794 0.9683 1.3021 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42489972 -V(xc)+E(xc) XCENC = 1.58582993 PAW double counting = 10.41520199 -10.39851337 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.64449776 --------------------------------------------------- free energy TOTEN = -23.46687893 eV energy without entropy = -23.46687893 ----------------------------------------- Iteration 3( 8) --------------------------------------- POT+DIJ: cpu time 4.4728: real time 4.4755 HAMIL1: cpu time 7.2492: real time 7.2545 LRDIAG: cpu time 3.7503: real time 3.7499 LRDIIS: cpu time 15.7727: real time 15.7774 LRDIAG: cpu time 3.9234: real time 3.9225 MIXING: cpu time 0.0975: real time 0.0975 -------------------------------------------- LOOP: cpu time 38.0588: real time 38.0686 Broyden mixing: rms(total) = 0.18926E-03 rms(broyden)= 0.18908E-03 rms(prec ) = 0.21661E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7854 2.8703 2.4547 1.9272 1.3869 1.0366 1.0366 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42932864 -V(xc)+E(xc) XCENC = 1.58923948 PAW double counting = 10.36648282 -10.34982169 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.64458833 --------------------------------------------------- free energy TOTEN = -23.46801636 eV energy without entropy = -23.46801636 ----------------------------------------- Iteration 3( 9) --------------------------------------- POT+DIJ: cpu time 4.1328: real time 4.1352 HAMIL1: cpu time 6.5631: real time 6.5674 LRDIAG: cpu time 3.4697: real time 3.4703 LRDIIS: cpu time 15.9067: real time 15.9267 LRDIAG: cpu time 3.9745: real time 3.9820 MIXING: cpu time 0.0677: real time 0.0677 -------------------------------------------- LOOP: cpu time 37.5100: real time 37.5545 Broyden mixing: rms(total) = 0.96030E-04 rms(broyden)= 0.96012E-04 rms(prec ) = 0.10410E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8009 2.8509 2.4002 2.2134 1.8462 1.2714 1.0798 0.9448 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42898739 -V(xc)+E(xc) XCENC = 1.58922448 PAW double counting = 10.36245924 -10.34579632 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.64499636 --------------------------------------------------- free energy TOTEN = -23.46809636 eV energy without entropy = -23.46809636 ----------------------------------------- Iteration 3( 10) --------------------------------------- POT+DIJ: cpu time 5.2994: real time 5.3082 HAMIL1: cpu time 6.7627: real time 6.7669 LRDIAG: cpu time 3.4374: real time 3.4376 LRDIIS: cpu time 15.9589: real time 15.9682 LRDIAG: cpu time 3.1847: real time 3.1836 MIXING: cpu time 0.0558: real time 0.0557 -------------------------------------------- LOOP: cpu time 37.4383: real time 37.4602 Broyden mixing: rms(total) = 0.27312E-04 rms(broyden)= 0.27304E-04 rms(prec ) = 0.31962E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8045 2.9557 2.5494 2.3550 2.0222 1.2870 1.2870 0.9898 0.9898 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42913222 -V(xc)+E(xc) XCENC = 1.58928289 PAW double counting = 10.36544837 -10.34878185 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.64492081 --------------------------------------------------- free energy TOTEN = -23.46810361 eV energy without entropy = -23.46810361 ----------------------------------------- Iteration 3( 11) --------------------------------------- POT+DIJ: cpu time 3.9967: real time 3.9991 HAMIL1: cpu time 6.7904: real time 6.7963 LRDIAG: cpu time 3.1620: real time 3.1625 LRDIIS: cpu time 16.9851: real time 16.9957 LRDIAG: cpu time 2.9546: real time 2.9552 MIXING: cpu time 0.0680: real time 0.0682 -------------------------------------------- LOOP: cpu time 37.4522: real time 37.4725 Broyden mixing: rms(total) = 0.15109E-04 rms(broyden)= 0.15108E-04 rms(prec ) = 0.18348E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7185 2.9413 2.6543 2.4241 1.9755 1.3969 1.2585 1.0631 0.9767 0.7758 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42905808 -V(xc)+E(xc) XCENC = 1.58927017 PAW double counting = 10.36585277 -10.34918517 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.64499183 --------------------------------------------------- free energy TOTEN = -23.46811215 eV energy without entropy = -23.46811215 ----------------------------------------- Iteration 3( 12) --------------------------------------- POT+DIJ: cpu time 4.0230: real time 4.0247 HAMIL1: cpu time 6.8841: real time 6.8860 LRDIAG: cpu time 3.7854: real time 3.7850 LRDIIS: cpu time 18.2110: real time 18.2233 LRDIAG: cpu time 2.9482: real time 2.9476 MIXING: cpu time 0.0627: real time 0.0628 -------------------------------------------- LOOP: cpu time 37.7343: real time 37.7487 Broyden mixing: rms(total) = 0.44789E-05 rms(broyden)= 0.44782E-05 rms(prec ) = 0.51718E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7348 2.9798 2.6724 2.4378 2.1250 1.8552 1.3239 0.9868 0.9868 0.9903 0.9903 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42908031 -V(xc)+E(xc) XCENC = 1.58927335 PAW double counting = 10.36609057 -10.34942308 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.64497131 --------------------------------------------------- free energy TOTEN = -23.46811077 eV energy without entropy = -23.46811077 ----------------------------------------- Iteration 3( 13) --------------------------------------- POT+DIJ: cpu time 4.2980: real time 4.3007 HAMIL1: cpu time 7.6432: real time 7.6489 LRDIAG: cpu time 4.4383: real time 4.4382 LRDIIS: cpu time 18.9954: real time 19.0063 LRDIAG: cpu time 3.8133: real time 3.8119 MIXING: cpu time 0.0622: real time 0.0623 -------------------------------------------- LOOP: cpu time 41.6683: real time 41.6871 Broyden mixing: rms(total) = 0.25023E-05 rms(broyden)= 0.25021E-05 rms(prec ) = 0.31096E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7026 3.0281 2.7454 2.4252 2.2656 1.9359 1.2869 1.2869 1.0179 1.0179 0.9452 0.7731 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42908673 -V(xc)+E(xc) XCENC = 1.58927577 PAW double counting = 10.36623107 -10.34956364 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.64496746 --------------------------------------------------- free energy TOTEN = -23.46811099 eV energy without entropy = -23.46811099 ----------------------------------------- Iteration 3( 14) --------------------------------------- POT+DIJ: cpu time 4.3084: real time 4.3157 HAMIL1: cpu time 6.6049: real time 6.6095 LRDIAG: cpu time 3.5934: real time 3.5956 LRDIIS: cpu time 19.3999: real time 19.4127 LRDIAG: cpu time 3.7121: real time 3.7113 MIXING: cpu time 0.0590: real time 0.0592 -------------------------------------------- LOOP: cpu time 39.6863: real time 39.7137 Broyden mixing: rms(total) = 0.56034E-06 rms(broyden)= 0.55909E-06 rms(prec ) = 0.63788E-06 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6487 3.0212 2.7638 2.4078 2.3185 1.9533 1.2951 1.2951 1.0729 1.0729 0.9435 0.8829 0.7572 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42908833 -V(xc)+E(xc) XCENC = 1.58927561 PAW double counting = 10.36623330 -10.34956594 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.64496562 --------------------------------------------------- free energy TOTEN = -23.46811097 eV energy without entropy = -23.46811097 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.000 46.535 dielectric tensor component 3 : -0.000 -0.000 7.303 -------------------------------------------------------------------------------------------------------- FORLOC: cpu time 0.0169: real time 0.0169 FORNL : cpu time 5.8229: real time 5.8193 STRESS: cpu time 13.5691: real time 13.5759 FORCOR: cpu time 0.0468: real time 0.0469 OFIELD: cpu time 0.0079: real time 0.0079 FORLOC: cpu time 0.0206: real time 0.0207 FORNL : cpu time 5.7934: real time 5.7919 STRESS: cpu time 13.6431: real time 13.6541 FORCOR: cpu time 0.0410: real time 0.0411 OFIELD: cpu time 0.0137: real time 0.0137 FORNLD: cpu time 795.0827: real time 795.8207 PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst) ----------------------------------------------------------------------------- 43.46208 0.00057 -0.00068 ( 1.94665 0.00001 -0.00000) 0.00055 43.45998 -0.00183 ( 0.00001 1.94661 -0.00001) -0.00070 -0.00187-81.60529 ( -0.00000 -0.00001 -3.82878) PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2) ----------------------------------------------------------------------------- 0.52127 0.00001 -0.00001 0.00001 0.52124 -0.00002 -0.00001 -0.00002 -0.97874 POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic) ----------------------------------------------------------------------------------------- 1.54402 0.89144 2.54650 -0.00002 -0.00002 2.62965 ( 0.21283 4.00000) 1.54402 4.45721 7.60140 -0.00003 0.00006 2.62962 ( 0.21283 4.00000) 0.00000 0.00000 0.01850 -0.00003 0.00005 2.90856 ( 0.21277 4.00000) 0.00000 10.69729 5.07336 0.00001 0.00000 2.90858 ( 0.21277 4.00000) 0.00000 3.56576 2.54650 0.00002 0.00002 2.62968 ( 0.21283 4.00000) 0.00000 1.78289 7.60140 -0.00003 -0.00001 2.62963 ( 0.21283 4.00000) 1.54402 2.67434 0.01850 -0.00010 -0.00007 2.90852 ( 0.21277 4.00000) 1.54402 2.67431 5.07336 -0.00001 0.00005 2.90864 ( 0.21277 4.00000) 1.54402 6.24009 2.54650 0.00000 0.00002 2.62962 ( 0.21283 4.00000) 1.54402 9.80586 7.60140 -0.00003 0.00004 2.62960 ( 0.21283 4.00000) 0.00000 5.34866 0.01850 -0.00003 -0.00007 2.90855 ( 0.21277 4.00000) 0.00000 5.34864 5.07336 -0.00007 0.00001 2.90871 ( 0.21277 4.00000) 0.00000 8.91441 2.54650 0.00006 0.00008 2.62965 ( 0.21283 4.00000) 0.00000 7.13154 7.60140 0.00006 -0.00006 2.62960 ( 0.21283 4.00000) 1.54402 8.02299 0.01850 0.00004 0.00006 2.90860 ( 0.21277 4.00000) 1.54402 8.02296 5.07336 0.00003 0.00007 2.90860 ( 0.21277 4.00000) 4.63208 0.89144 2.54650 0.00001 -0.00005 2.62969 ( 0.21283 4.00000) 4.63208 4.45721 7.60140 0.00002 -0.00001 2.62966 ( 0.21283 4.00000) 3.08805 0.00000 0.01850 -0.00003 -0.00011 2.90850 ( 0.21277 4.00000) 3.08805 10.69729 5.07336 0.00004 0.00002 2.90861 ( 0.21277 4.00000) 3.08805 3.56576 2.54650 -0.00005 -0.00005 2.62965 ( 0.21283 4.00000) 3.08805 1.78289 7.60140 0.00001 0.00004 2.62959 ( 0.21283 4.00000) 4.63208 2.67434 0.01850 -0.00001 0.00003 2.90848 ( 0.21277 4.00000) 4.63208 2.67431 5.07336 0.00004 0.00001 2.90856 ( 0.21277 4.00000) 4.63208 6.24009 2.54650 0.00002 0.00001 2.62966 ( 0.21283 4.00000) 4.63208 9.80586 7.60140 0.00007 0.00012 2.62962 ( 0.21283 4.00000) 3.08805 5.34866 0.01850 0.00001 0.00001 2.90845 ( 0.21277 4.00000) 3.08805 5.34864 5.07336 0.00005 0.00004 2.90864 ( 0.21277 4.00000) 3.08805 8.91441 2.54650 -0.00007 -0.00000 2.62963 ( 0.21283 4.00000) 3.08805 7.13154 7.60140 -0.00002 -0.00002 2.62961 ( 0.21283 4.00000) 4.63208 8.02299 0.01850 -0.00000 -0.00003 2.90853 ( 0.21277 4.00000) 4.63208 8.02296 5.07336 0.00001 0.00008 2.90854 ( 0.21277 4.00000) 7.72012 0.89144 2.54650 -0.00005 -0.00005 2.62968 ( 0.21283 4.00000) 7.72012 4.45721 7.60140 -0.00005 0.00002 2.62966 ( 0.21283 4.00000) 6.17610 0.00000 0.01850 -0.00006 0.00002 2.90852 ( 0.21277 4.00000) 6.17610 10.69729 5.07336 -0.00005 -0.00005 2.90860 ( 0.21277 4.00000) 6.17610 3.56576 2.54650 -0.00001 0.00009 2.62971 ( 0.21283 4.00000) 6.17610 1.78289 7.60140 0.00001 -0.00006 2.62962 ( 0.21283 4.00000) 7.72012 2.67434 0.01850 0.00004 0.00001 2.90849 ( 0.21277 4.00000) 7.72012 2.67431 5.07336 -0.00002 0.00004 2.90866 ( 0.21277 4.00000) 7.72012 6.24009 2.54650 -0.00000 0.00002 2.62956 ( 0.21283 4.00000) 7.72012 9.80586 7.60140 -0.00002 0.00004 2.62962 ( 0.21283 4.00000) 6.17610 5.34866 0.01850 0.00007 -0.00003 2.90853 ( 0.21277 4.00000) 6.17610 5.34864 5.07336 -0.00001 0.00000 2.90865 ( 0.21277 4.00000) 6.17610 8.91441 2.54650 0.00004 0.00003 2.62966 ( 0.21283 4.00000) 6.17610 7.13154 7.60140 0.00006 -0.00005 2.62962 ( 0.21283 4.00000) 7.72012 8.02299 0.01850 -0.00012 -0.00006 2.90858 ( 0.21277 4.00000) 7.72012 8.02296 5.07336 0.00005 0.00011 2.90860 ( 0.21277 4.00000) 10.80818 0.89144 2.54650 0.00004 -0.00003 2.62966 ( 0.21283 4.00000) 10.80818 4.45721 7.60140 0.00004 0.00001 2.62957 ( 0.21283 4.00000) 9.26415 0.00000 0.01850 0.00004 -0.00008 2.90849 ( 0.21277 4.00000) 9.26415 10.69729 5.07336 -0.00001 -0.00004 2.90855 ( 0.21277 4.00000) 9.26415 3.56576 2.54650 -0.00002 -0.00001 2.62965 ( 0.21283 4.00000) 9.26415 1.78289 7.60140 0.00005 0.00007 2.62958 ( 0.21283 4.00000) 10.80818 2.67434 0.01850 0.00002 -0.00001 2.90848 ( 0.21277 4.00000) 10.80818 2.67431 5.07336 0.00008 0.00003 2.90863 ( 0.21277 4.00000) 10.80818 6.24009 2.54650 0.00004 -0.00004 2.62964 ( 0.21283 4.00000) 10.80818 9.80586 7.60140 0.00004 0.00006 2.62961 ( 0.21283 4.00000) 9.26415 5.34866 0.01850 -0.00005 -0.00001 2.90847 ( 0.21277 4.00000) 9.26415 5.34864 5.07336 0.00004 0.00008 2.90869 ( 0.21277 4.00000) 9.26415 8.91441 2.54650 0.00000 -0.00002 2.62967 ( 0.21283 4.00000) 9.26415 7.13154 7.60140 -0.00001 -0.00002 2.62965 ( 0.21283 4.00000) 10.80818 8.02299 0.01850 -0.00004 -0.00001 2.90854 ( 0.21277 4.00000) 10.80818 8.02296 5.07336 -0.00010 0.00004 2.90853 ( 0.21277 4.00000) 1.54402 0.89143 4.44749 -0.00007 0.00007 -2.73175 ( -0.08974 4.00000) 1.54402 4.45722 9.50239 -0.00001 0.00017 -2.73174 ( -0.08974 4.00000) 0.00000 0.00000 1.91352 -0.00006 -0.00007 -2.80309 ( -0.08957 4.00000) 0.00000 10.69730 6.96842 0.00012 0.00009 -2.80288 ( -0.08957 4.00000) 0.00000 3.56575 4.44749 -0.00014 0.00001 -2.73176 ( -0.08974 4.00000) 0.00000 1.78290 9.50239 0.00002 -0.00003 -2.73173 ( -0.08974 4.00000) 1.54402 2.67433 1.91352 -0.00009 0.00004 -2.80292 ( -0.08958 4.00000) 1.54402 2.67433 6.96842 0.00009 0.00017 -2.80268 ( -0.08957 4.00000) 1.54402 6.24008 4.44749 0.00010 0.00008 -2.73183 ( -0.08974 4.00000) 1.54402 9.80587 9.50239 0.00009 -0.00004 -2.73179 ( -0.08974 4.00000) 0.00000 5.34865 1.91352 -0.00005 0.00005 -2.80278 ( -0.08957 4.00000) 0.00000 5.34865 6.96842 0.00008 0.00008 -2.80288 ( -0.08957 4.00000) 0.00000 8.91440 4.44749 0.00015 0.00008 -2.73180 ( -0.08974 4.00000) 0.00000 7.13155 9.50239 0.00004 -0.00002 -2.73178 ( -0.08974 4.00000) 1.54402 8.02298 1.91352 -0.00000 0.00005 -2.80304 ( -0.08957 4.00000) 1.54402 8.02298 6.96842 0.00019 0.00016 -2.80282 ( -0.08957 4.00000) 4.63208 0.89143 4.44749 -0.00006 0.00000 -2.73185 ( -0.08974 4.00000) 4.63208 4.45722 9.50239 0.00001 -0.00015 -2.73184 ( -0.08974 4.00000) 3.08805 0.00000 1.91352 -0.00005 -0.00001 -2.80298 ( -0.08957 4.00000) 3.08805 10.69730 6.96842 0.00010 0.00014 -2.80294 ( -0.08957 4.00000) 3.08805 3.56575 4.44749 -0.00006 0.00005 -2.73189 ( -0.08974 4.00000) 3.08805 1.78290 9.50239 0.00002 0.00015 -2.73177 ( -0.08974 4.00000) 4.63208 2.67433 1.91352 0.00001 0.00009 -2.80290 ( -0.08958 4.00000) 4.63208 2.67433 6.96842 -0.00002 0.00010 -2.80302 ( -0.08957 4.00000) 4.63208 6.24008 4.44749 -0.00007 0.00004 -2.73177 ( -0.08974 4.00000) 4.63208 9.80587 9.50239 0.00013 0.00017 -2.73189 ( -0.08974 4.00000) 3.08805 5.34865 1.91352 0.00002 0.00011 -2.80302 ( -0.08957 4.00000) 3.08805 5.34865 6.96842 0.00008 0.00012 -2.80293 ( -0.08957 4.00000) 3.08805 8.91440 4.44749 -0.00006 -0.00007 -2.73191 ( -0.08974 4.00000) 3.08805 7.13155 9.50239 0.00007 -0.00005 -2.73177 ( -0.08974 4.00000) 4.63208 8.02298 1.91352 0.00005 -0.00003 -2.80307 ( -0.08957 4.00000) 4.63208 8.02298 6.96842 0.00017 0.00012 -2.80291 ( -0.08957 4.00000) 7.72012 0.89143 4.44749 0.00006 0.00005 -2.73180 ( -0.08974 4.00000) 7.72012 4.45722 9.50239 -0.00000 0.00006 -2.73166 ( -0.08974 4.00000) 6.17610 0.00000 1.91352 -0.00001 0.00005 -2.80296 ( -0.08957 4.00000) 6.17610 10.69730 6.96842 -0.00001 0.00011 -2.80297 ( -0.08957 4.00000) 6.17610 3.56575 4.44749 -0.00007 0.00005 -2.73182 ( -0.08974 4.00000) 6.17610 1.78290 9.50239 0.00003 -0.00006 -2.73185 ( -0.08974 4.00000) 7.72012 2.67433 1.91352 0.00001 0.00007 -2.80297 ( -0.08958 4.00000) 7.72012 2.67433 6.96842 0.00007 0.00012 -2.80280 ( -0.08957 4.00000) 7.72012 6.24008 4.44749 0.00005 -0.00001 -2.73178 ( -0.08974 4.00000) 7.72012 9.80587 9.50239 0.00003 0.00007 -2.73185 ( -0.08974 4.00000) 6.17610 5.34865 1.91352 0.00008 -0.00004 -2.80284 ( -0.08957 4.00000) 6.17610 5.34865 6.96842 0.00012 0.00009 -2.80278 ( -0.08957 4.00000) 6.17610 8.91440 4.44749 -0.00002 0.00013 -2.73181 ( -0.08974 4.00000) 6.17610 7.13155 9.50239 0.00023 -0.00010 -2.73195 ( -0.08974 4.00000) 7.72012 8.02298 1.91352 -0.00024 -0.00000 -2.80304 ( -0.08957 4.00000) 7.72012 8.02298 6.96842 0.00018 0.00018 -2.80287 ( -0.08957 4.00000) 10.80818 0.89143 4.44749 0.00008 -0.00005 -2.73190 ( -0.08974 4.00000) 10.80818 4.45722 9.50239 0.00015 -0.00012 -2.73190 ( -0.08974 4.00000) 9.26415 0.00000 1.91352 0.00003 -0.00000 -2.80298 ( -0.08957 4.00000) 9.26415 10.69730 6.96842 0.00005 0.00000 -2.80298 ( -0.08957 4.00000) 9.26415 3.56575 4.44749 -0.00009 0.00001 -2.73184 ( -0.08974 4.00000) 9.26415 1.78290 9.50239 -0.00002 0.00013 -2.73177 ( -0.08974 4.00000) 10.80818 2.67433 1.91352 0.00000 0.00002 -2.80299 ( -0.08958 4.00000) 10.80818 2.67433 6.96842 0.00006 0.00003 -2.80290 ( -0.08957 4.00000) 10.80818 6.24008 4.44749 -0.00007 -0.00006 -2.73172 ( -0.08974 4.00000) 10.80818 9.80587 9.50239 0.00003 0.00009 -2.73185 ( -0.08974 4.00000) 9.26415 5.34865 1.91352 0.00003 0.00016 -2.80309 ( -0.08957 4.00000) 9.26415 5.34865 6.96842 0.00013 0.00018 -2.80279 ( -0.08957 4.00000) 9.26415 8.91440 4.44749 0.00002 -0.00001 -2.73185 ( -0.08974 4.00000) 9.26415 7.13155 9.50239 0.00014 0.00008 -2.73172 ( -0.08974 4.00000) 10.80818 8.02298 1.91352 -0.00003 0.00009 -2.80287 ( -0.08957 4.00000) 10.80818 8.02298 6.96842 0.00005 0.00010 -2.80300 ( -0.08957 4.00000) ----------------------------------------------------------------------------------------- total drift (improves with k-points): 0.00186 0.00355 0.11075 -------------------------------------------------------------------------------------------------------- MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT) ------------------------------------------------------ 7.006421 -0.000008 -0.000040 -0.000015 7.002682 -0.000067 -0.000039 -0.000045 7.303477 ------------------------------------------------------ -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT) ------------------------------------------------------ 7.006421 -0.000008 -0.000040 -0.000015 7.002682 -0.000067 -0.000039 -0.000045 7.303477 ------------------------------------------------------ PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst) XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------- x -0.00067 0.00080 -0.00006 -0.00032 -0.00061 48.56169 y -0.00149 0.00104 0.00050 0.00023 48.55739 0.00007 z 43.46208 43.45998 -81.60529 0.00055 -0.00187 -0.00068 PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2) XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------- x -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.58243 y -0.00002 0.00001 0.00001 0.00000 0.58238 0.00000 z 0.52127 0.52124 -0.97874 0.00001 -0.00002 -0.00001 BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output) --------------------------------------------------------------------------------- ion 1 1 2.66912 0.00000 0.00002 2 -0.00002 2.66907 -0.00007 3 -0.00003 -0.00005 2.62879 ion 2 1 2.66912 0.00000 -0.00002 2 -0.00000 2.66898 0.00006 3 -0.00004 0.00003 2.62876 ion 3 1 2.67685 0.00002 -0.00005 2 0.00000 2.67653 -0.00003 3 -0.00004 0.00002 2.90770 ion 4 1 2.67681 -0.00001 -0.00007 2 -0.00005 2.67667 0.00002 3 -0.00001 -0.00002 2.90772 ion 5 1 2.66912 -0.00002 0.00002 2 0.00002 2.66900 -0.00003 3 0.00001 -0.00001 2.62881 ion 6 1 2.66911 -0.00005 0.00006 2 -0.00002 2.66894 -0.00003 3 -0.00005 -0.00004 2.62877 ion 7 1 2.67678 -0.00003 -0.00001 2 -0.00001 2.67668 -0.00003 3 -0.00011 -0.00010 2.90766 ion 8 1 2.67689 -0.00003 -0.00002 2 -0.00002 2.67666 -0.00002 3 -0.00002 0.00002 2.90777 ion 9 1 2.66917 0.00005 -0.00004 2 -0.00006 2.66900 -0.00006 3 -0.00001 -0.00001 2.62875 ion 10 1 2.66916 -0.00000 -0.00001 2 -0.00002 2.66898 -0.00000 3 -0.00005 0.00001 2.62873 ion 11 1 2.67682 -0.00003 -0.00002 2 0.00006 2.67666 -0.00004 3 -0.00004 -0.00009 2.90768 ion 12 1 2.67685 -0.00000 0.00001 2 -0.00006 2.67665 -0.00006 3 -0.00009 -0.00002 2.90785 ion 13 1 2.66917 -0.00003 0.00003 2 -0.00004 2.66896 -0.00000 3 0.00005 0.00005 2.62879 ion 14 1 2.66917 -0.00004 -0.00001 2 -0.00002 2.66901 0.00009 3 0.00004 -0.00008 2.62873 ion 15 1 2.67677 -0.00003 0.00004 2 -0.00007 2.67656 -0.00002 3 0.00002 0.00003 2.90773 ion 16 1 2.67682 -0.00002 0.00002 2 0.00000 2.67666 0.00002 3 0.00002 0.00004 2.90773 ion 17 1 2.66916 -0.00004 0.00002 2 0.00001 2.66895 -0.00011 3 -0.00000 -0.00008 2.62882 ion 18 1 2.66910 -0.00003 0.00002 2 -0.00002 2.66899 0.00001 3 0.00001 -0.00004 2.62879 ion 19 1 2.67685 0.00002 -0.00002 2 -0.00007 2.67657 -0.00003 3 -0.00005 -0.00013 2.90764 ion 20 1 2.67683 -0.00002 -0.00007 2 -0.00001 2.67664 0.00001 3 0.00002 -0.00000 2.90774 ion 21 1 2.66915 -0.00002 0.00003 2 -0.00000 2.66902 -0.00004 3 -0.00006 -0.00008 2.62879 ion 22 1 2.66919 0.00002 -0.00000 2 -0.00001 2.66899 -0.00011 3 -0.00001 0.00001 2.62872 ion 23 1 2.67685 -0.00001 -0.00003 2 0.00002 2.67665 -0.00004 3 -0.00003 -0.00000 2.90761 ion 24 1 2.67686 0.00004 -0.00001 2 -0.00003 2.67670 -0.00005 3 0.00002 -0.00002 2.90769 ion 25 1 2.66916 -0.00004 -0.00005 2 0.00005 2.66897 -0.00004 3 0.00000 -0.00002 2.62879 ion 26 1 2.66912 0.00003 0.00000 2 0.00000 2.66900 -0.00002 3 0.00006 0.00009 2.62876 ion 27 1 2.67680 -0.00002 0.00001 2 -0.00002 2.67667 -0.00003 3 -0.00001 -0.00001 2.90758 ion 28 1 2.67687 0.00001 -0.00004 2 0.00003 2.67663 -0.00007 3 0.00003 0.00002 2.90777 ion 29 1 2.66916 0.00005 -0.00003 2 -0.00000 2.66897 0.00000 3 -0.00008 -0.00003 2.62877 ion 30 1 2.66920 -0.00002 -0.00008 2 -0.00000 2.66900 -0.00003 3 -0.00004 -0.00005 2.62875 ion 31 1 2.67681 0.00000 0.00001 2 0.00004 2.67659 -0.00004 3 -0.00002 -0.00006 2.90767 ion 32 1 2.67690 0.00007 -0.00006 2 0.00001 2.67666 0.00002 3 -0.00001 0.00005 2.90768 ion 33 1 2.66918 0.00005 -0.00002 2 -0.00002 2.66906 -0.00005 3 -0.00006 -0.00008 2.62881 ion 34 1 2.66915 0.00001 -0.00004 2 0.00000 2.66897 0.00003 3 -0.00006 -0.00001 2.62880 ion 35 1 2.67683 -0.00000 0.00001 2 -0.00000 2.67659 0.00000 3 -0.00008 -0.00000 2.90765 ion 36 1 2.67682 -0.00005 -0.00003 2 -0.00004 2.67661 0.00002 3 -0.00006 -0.00007 2.90774 ion 37 1 2.66914 -0.00008 0.00001 2 -0.00001 2.66901 -0.00001 3 -0.00002 0.00006 2.62885 ion 38 1 2.66915 -0.00007 0.00006 2 0.00001 2.66894 -0.00002 3 -0.00000 -0.00009 2.62875 ion 39 1 2.67680 0.00001 -0.00002 2 -0.00003 2.67664 -0.00004 3 0.00002 -0.00002 2.90763 ion 40 1 2.67686 -0.00005 -0.00005 2 -0.00001 2.67664 -0.00007 3 -0.00003 0.00001 2.90779 ion 41 1 2.66915 -0.00001 0.00002 2 -0.00005 2.66904 -0.00003 3 -0.00002 -0.00001 2.62869 ion 42 1 2.66921 -0.00001 -0.00003 2 0.00002 2.66902 -0.00000 3 -0.00004 0.00001 2.62876 ion 43 1 2.67686 -0.00004 -0.00004 2 0.00001 2.67665 -0.00003 3 0.00006 -0.00006 2.90767 ion 44 1 2.67686 -0.00002 0.00002 2 -0.00000 2.67669 -0.00007 3 -0.00002 -0.00003 2.90778 ion 45 1 2.66914 -0.00001 -0.00001 2 -0.00004 2.66898 0.00001 3 0.00003 0.00000 2.62879 ion 46 1 2.66914 -0.00005 -0.00002 2 -0.00006 2.66905 0.00006 3 0.00005 -0.00008 2.62875 ion 47 1 2.67682 -0.00002 -0.00001 2 -0.00007 2.67657 -0.00003 3 -0.00013 -0.00009 2.90772 ion 48 1 2.67684 0.00001 -0.00002 2 -0.00006 2.67662 0.00000 3 0.00003 0.00009 2.90774 ion 49 1 2.66914 -0.00002 0.00003 2 -0.00001 2.66900 -0.00008 3 0.00002 -0.00006 2.62879 ion 50 1 2.66911 -0.00003 0.00003 2 0.00001 2.66896 0.00000 3 0.00002 -0.00001 2.62870 ion 51 1 2.67689 0.00010 0.00005 2 -0.00005 2.67654 -0.00001 3 0.00002 -0.00010 2.90762 ion 52 1 2.67684 -0.00001 -0.00009 2 -0.00004 2.67668 0.00002 3 -0.00003 -0.00006 2.90768 ion 53 1 2.66918 -0.00001 0.00001 2 0.00002 2.66899 -0.00007 3 -0.00004 -0.00003 2.62879 ion 54 1 2.66917 0.00003 -0.00000 2 -0.00004 2.66901 -0.00006 3 0.00003 0.00004 2.62871 ion 55 1 2.67681 -0.00004 -0.00001 2 0.00002 2.67670 -0.00002 3 0.00001 -0.00003 2.90762 ion 56 1 2.67685 -0.00001 -0.00006 2 0.00003 2.67670 0.00000 3 0.00006 0.00001 2.90777 ion 57 1 2.66915 -0.00004 -0.00004 2 0.00003 2.66897 -0.00000 3 0.00002 -0.00007 2.62877 ion 58 1 2.66914 -0.00000 0.00000 2 0.00002 2.66902 -0.00004 3 0.00003 0.00003 2.62875 ion 59 1 2.67680 -0.00003 0.00003 2 0.00005 2.67670 -0.00004 3 -0.00006 -0.00004 2.90760 ion 60 1 2.67684 -0.00001 0.00003 2 -0.00000 2.67667 -0.00008 3 0.00002 0.00005 2.90782 ion 61 1 2.66919 0.00002 -0.00003 2 -0.00000 2.66894 -0.00001 3 -0.00001 -0.00005 2.62880 ion 62 1 2.66919 -0.00002 -0.00000 2 0.00000 2.66900 0.00005 3 -0.00003 -0.00005 2.62878 ion 63 1 2.67678 0.00003 0.00001 2 0.00004 2.67659 -0.00008 3 -0.00005 -0.00004 2.90768 ion 64 1 2.67688 0.00007 0.00002 2 0.00002 2.67660 0.00001 3 -0.00011 0.00002 2.90766 ion 65 1 -2.69536 0.00014 -0.00007 2 0.00005 -2.69527 0.00001 3 -0.00009 0.00004 -2.73262 ion 66 1 -2.69555 0.00000 -0.00002 2 -0.00015 -2.69514 0.00009 3 -0.00002 0.00014 -2.73261 ion 67 1 -2.65064 -0.00006 0.00007 2 -0.00002 -2.65029 -0.00002 3 -0.00007 -0.00010 -2.80395 ion 68 1 -2.65061 0.00008 0.00014 2 -0.00004 -2.65035 0.00014 3 0.00010 0.00006 -2.80375 ion 69 1 -2.69537 -0.00000 0.00001 2 0.00003 -2.69531 -0.00001 3 -0.00016 -0.00002 -2.73262 ion 70 1 -2.69543 0.00003 0.00015 2 0.00004 -2.69535 -0.00004 3 0.00001 -0.00006 -2.73259 ion 71 1 -2.65057 0.00004 -0.00000 2 -0.00016 -2.65035 -0.00003 3 -0.00011 0.00002 -2.80378 ion 72 1 -2.65039 0.00000 -0.00013 2 0.00010 -2.65049 -0.00002 3 0.00008 0.00014 -2.80354 ion 73 1 -2.69540 0.00009 -0.00006 2 -0.00001 -2.69529 -0.00005 3 0.00009 0.00006 -2.73269 ion 74 1 -2.69552 0.00003 -0.00003 2 0.00009 -2.69529 -0.00007 3 0.00008 -0.00006 -2.73265 ion 75 1 -2.65067 -0.00002 -0.00010 2 0.00002 -2.65037 -0.00002 3 -0.00006 0.00003 -2.80365 ion 76 1 -2.65037 0.00008 0.00002 2 0.00001 -2.65046 0.00010 3 0.00006 0.00005 -2.80375 ion 77 1 -2.69540 0.00008 0.00000 2 -0.00002 -2.69521 0.00011 3 0.00014 0.00005 -2.73266 ion 78 1 -2.69553 -0.00000 -0.00000 2 -0.00003 -2.69522 0.00006 3 0.00003 -0.00004 -2.73264 ion 79 1 -2.65057 -0.00008 0.00003 2 -0.00000 -2.65036 -0.00003 3 -0.00002 0.00002 -2.80391 ion 80 1 -2.65052 0.00001 -0.00006 2 0.00003 -2.65035 0.00002 3 0.00017 0.00013 -2.80368 ion 81 1 -2.69538 0.00001 -0.00004 2 0.00003 -2.69531 0.00013 3 -0.00007 -0.00003 -2.73272 ion 82 1 -2.69553 0.00000 0.00002 2 -0.00001 -2.69528 0.00006 3 -0.00001 -0.00018 -2.73270 ion 83 1 -2.65057 -0.00020 -0.00003 2 -0.00005 -2.65022 -0.00006 3 -0.00007 -0.00004 -2.80384 ion 84 1 -2.65060 -0.00002 0.00005 2 0.00001 -2.65040 0.00007 3 0.00008 0.00011 -2.80381 ion 85 1 -2.69540 -0.00008 0.00012 2 0.00005 -2.69529 0.00000 3 -0.00008 0.00002 -2.73276 ion 86 1 -2.69543 -0.00009 -0.00003 2 -0.00008 -2.69524 0.00007 3 0.00001 0.00012 -2.73264 ion 87 1 -2.65052 0.00003 0.00003 2 -0.00003 -2.65031 0.00001 3 -0.00001 0.00007 -2.80376 ion 88 1 -2.65050 0.00003 0.00019 2 0.00005 -2.65047 0.00000 3 -0.00003 0.00007 -2.80389 ion 89 1 -2.69538 -0.00001 0.00010 2 0.00007 -2.69533 -0.00001 3 -0.00008 0.00002 -2.73264 ion 90 1 -2.69551 -0.00008 -0.00003 2 0.00005 -2.69521 -0.00001 3 0.00011 0.00015 -2.73276 ion 91 1 -2.65058 0.00010 0.00007 2 -0.00000 -2.65034 -0.00008 3 0.00001 0.00009 -2.80389 ion 92 1 -2.65040 0.00008 0.00006 2 -0.00001 -2.65038 0.00001 3 0.00007 0.00010 -2.80380 ion 93 1 -2.69543 0.00010 -0.00000 2 0.00006 -2.69539 0.00005 3 -0.00008 -0.00009 -2.73278 ion 94 1 -2.69557 -0.00007 0.00004 2 0.00006 -2.69535 0.00010 3 0.00005 -0.00008 -2.73264 ion 95 1 -2.65057 -0.00004 0.00009 2 0.00005 -2.65025 0.00014 3 0.00004 -0.00006 -2.80393 ion 96 1 -2.65051 -0.00000 -0.00003 2 0.00007 -2.65042 -0.00002 3 0.00015 0.00009 -2.80377 ion 97 1 -2.69537 0.00005 -0.00010 2 0.00009 -2.69527 0.00001 3 0.00004 0.00002 -2.73267 ion 98 1 -2.69552 0.00003 0.00003 2 -0.00011 -2.69519 0.00001 3 -0.00002 0.00003 -2.73252 ion 99 1 -2.65063 -0.00008 -0.00006 2 -0.00004 -2.65027 0.00000 3 -0.00003 0.00003 -2.80382 ion 100 1 -2.65061 0.00009 -0.00002 2 0.00002 -2.65029 0.00006 3 -0.00002 0.00008 -2.80383 ion 101 1 -2.69538 -0.00000 0.00004 2 0.00007 -2.69531 -0.00009 3 -0.00008 0.00002 -2.73269 ion 102 1 -2.69544 0.00006 0.00005 2 0.00006 -2.69525 -0.00002 3 0.00002 -0.00009 -2.73272 ion 103 1 -2.65061 -0.00009 0.00002 2 -0.00008 -2.65032 -0.00009 3 -0.00000 0.00005 -2.80384 ion 104 1 -2.65041 -0.00005 0.00004 2 0.00006 -2.65044 0.00007 3 0.00005 0.00009 -2.80367 ion 105 1 -2.69534 0.00010 -0.00003 2 -0.00001 -2.69524 0.00003 3 0.00004 -0.00004 -2.73265 ion 106 1 -2.69555 -0.00006 -0.00005 2 0.00009 -2.69533 -0.00000 3 0.00001 0.00004 -2.73271 ion 107 1 -2.65061 -0.00000 -0.00000 2 -0.00003 -2.65033 0.00007 3 0.00006 -0.00007 -2.80370 ion 108 1 -2.65034 0.00006 -0.00004 2 0.00001 -2.65041 -0.00006 3 0.00010 0.00006 -2.80365 ion 109 1 -2.69547 0.00005 -0.00009 2 0.00000 -2.69519 0.00014 3 -0.00003 0.00010 -2.73267 ion 110 1 -2.69562 -0.00005 -0.00003 2 -0.00007 -2.69514 -0.00001 3 0.00021 -0.00013 -2.73281 ion 111 1 -2.65057 0.00003 0.00003 2 -0.00014 -2.65027 -0.00000 3 -0.00026 -0.00003 -2.80391 ion 112 1 -2.65052 0.00007 -0.00003 2 0.00005 -2.65036 0.00007 3 0.00017 0.00015 -2.80373 ion 113 1 -2.69537 -0.00001 0.00005 2 0.00006 -2.69529 0.00009 3 0.00007 -0.00007 -2.73277 ion 114 1 -2.69556 0.00005 -0.00000 2 -0.00005 -2.69533 0.00005 3 0.00013 -0.00014 -2.73277 ion 115 1 -2.65054 0.00004 0.00002 2 -0.00003 -2.65024 0.00001 3 0.00002 -0.00003 -2.80385 ion 116 1 -2.65062 -0.00002 0.00004 2 0.00004 -2.65042 0.00005 3 0.00003 -0.00002 -2.80385 ion 117 1 -2.69536 -0.00006 0.00010 2 0.00004 -2.69523 0.00005 3 -0.00010 -0.00002 -2.73271 ion 118 1 -2.69541 -0.00004 -0.00001 2 -0.00009 -2.69522 0.00006 3 -0.00004 0.00011 -2.73264 ion 119 1 -2.65062 0.00005 0.00002 2 -0.00007 -2.65022 0.00003 3 -0.00001 -0.00001 -2.80385 ion 120 1 -2.65050 0.00003 0.00012 2 0.00008 -2.65048 0.00003 3 0.00004 -0.00000 -2.80376 ion 121 1 -2.69529 0.00006 -0.00001 2 0.00009 -2.69533 -0.00002 3 -0.00008 -0.00008 -2.73259 ion 122 1 -2.69556 -0.00009 0.00001 2 0.00008 -2.69527 -0.00005 3 0.00001 0.00007 -2.73272 ion 123 1 -2.65054 -0.00012 0.00004 2 -0.00003 -2.65034 -0.00001 3 0.00002 0.00013 -2.80396 ion 124 1 -2.65042 0.00003 -0.00005 2 0.00004 -2.65047 -0.00001 3 0.00011 0.00015 -2.80366 ion 125 1 -2.69545 0.00009 -0.00009 2 0.00006 -2.69537 -0.00001 3 0.00000 -0.00003 -2.73271 ion 126 1 -2.69558 -0.00004 0.00000 2 0.00008 -2.69535 0.00014 3 0.00012 0.00005 -2.73258 ion 127 1 -2.65053 -0.00003 0.00002 2 0.00001 -2.65030 0.00010 3 -0.00004 0.00006 -2.80373 ion 128 1 -2.65054 0.00011 0.00001 2 0.00004 -2.65040 -0.00001 3 0.00003 0.00007 -2.80387 -------------------------------------------------------------------------------------------------------- LOOP+: cpu time 11257.9502: real time 11276.7098 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): 11298.438 User time (sec): 11157.295 System time (sec): 141.143 Elapsed time (sec): 11321.609 Maximum memory used (kb): 11816472. Average memory used (kb): N/A Minor page faults: 24490550 Major page faults: 3 Voluntary context switches: 212015