vasp.6.4.2 20Jul23 (build Jun 11 2024 05:00:41) complex executed on LinuxNV date 2024.11.23 17:24:27 running 1 mpi-ranks, with 1 threads/rank, on 1 nodes distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups OpenACC runtime initialized ... 1 GPUs detected -------------------------------------------------------------------------------------------------------- INCAR: LWAVE = F LCHARG = F LELF = F LEPSILON = T LCALCEPS = F PREC = Accurate EDIFF = 1E-9 ISIF = 3 IBRION = -1 ISMEAR = 0 VOSKOWN = 1 ISYM = 0 LREAL = F POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 VRHFIN =Si: s2p2 LEXCH = PE EATOM = 103.0669 eV, 7.5752 Ry TITEL = PAW_PBE Si 05Jan2001 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 28.085; ZVAL = 4.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A) ENMAX = 245.345; ENMIN = 184.009 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 322.069 DEXC = 0.000 RMAX = 1.950 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.993 radius for radial grids RDEPT = 1.837 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -1785.8828 2.0000 2 0 0.50 -139.4969 2.0000 2 1 1.50 -95.5546 6.0000 3 0 0.50 -10.8127 2.0000 3 1 0.50 -4.0811 2.0000 3 2 1.50 -4.0817 0.0000 Description l E TYP RCUT TYP RCUT 0 -10.8127223 23 1.900 0 -7.6451159 23 1.900 1 -4.0811372 23 1.900 1 2.4879257 23 1.900 2 -4.0817478 7 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE C 08Apr2002 VRHFIN =C: s2p2 LEXCH = PE EATOM = 147.1560 eV, 10.8157 Ry TITEL = PAW_PBE C 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 12.011; ZVAL = 4.000 mass and valenz RCORE = 1.500 outmost cutoff radius RWIGS = 1.630; RWIGS = 0.863 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 644.873 DEXC = 0.000 RMAX = 1.529 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.501 radius for radial grids RDEPT = 1.300 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -273.3789 2.0000 2 0 0.50 -13.7508 2.0000 2 1 0.50 -5.2854 2.0000 3 2 1.50 -5.4423 0.0000 Description l E TYP RCUT TYP RCUT 0 -13.7508458 23 1.200 0 -8.2022199 23 1.200 1 -5.2854383 23 1.500 1 34.0145650 23 1.500 2 -5.4423304 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE C 08Apr2002 : energy of atom 2 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) POSCAR: some random comment to make VASP happy positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 VTST: version 4.1, (05/19/21) CHAIN: initializing optimizer OPT: Using VASP Dynamics algorithm CHAIN: Read ICHAIN 0 POSCAR: some random comment to make VASP happy positions in direct lattice No initial velocities read in -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.125 0.083 0.251- 65 1.87 67 1.90 83 1.90 71 1.90 5 3.09 21 3.09 13 3.09 29 3.09 17 3.09 49 3.09 8 3.09 20 3.09 4 3.09 3 3.09 19 3.09 7 3.09 2 0.125 0.417 0.751- 66 1.87 76 1.90 92 1.90 72 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 0.001- 67 1.87 70 1.90 74 1.90 122 1.90 7 3.09 55 3.09 51 3.09 19 3.09 15 3.09 63 3.09 6 3.09 58 3.09 10 3.09 1 3.09 49 3.09 13 3.09 4 0.000 1.000 0.501- 68 1.87 77 1.90 65 1.90 113 1.90 8 3.09 56 3.09 52 3.09 20 3.09 16 3.09 64 3.09 13 3.09 49 3.09 1 3.09 58 3.09 10 3.09 6 3.09 5 0.000 0.333 0.251- 69 1.87 71 1.90 119 1.90 75 1.90 1 3.09 49 3.09 9 3.09 57 3.09 53 3.09 21 3.09 12 3.09 56 3.09 8 3.09 7 3.09 55 3.09 11 3.09 6 0.000 0.167 0.751- 70 1.87 72 1.90 120 1.90 68 1.90 2 3.09 10 3.09 50 3.09 58 3.09 54 3.09 22 3.09 3 3.09 55 3.09 7 3.09 56 3.09 8 3.09 4 3.09 7 0.125 0.250 0.001- 71 1.87 66 1.90 70 1.90 86 1.90 3 3.09 19 3.09 11 3.09 27 3.09 23 3.09 55 3.09 2 3.09 22 3.09 6 3.09 5 3.09 21 3.09 1 3.09 8 0.125 0.250 0.501- 72 1.87 65 1.90 69 1.90 85 1.90 4 3.09 20 3.09 12 3.09 28 3.09 24 3.09 56 3.09 1 3.09 21 3.09 5 3.09 22 3.09 6 3.09 2 3.09 9 0.125 0.583 0.251- 73 1.87 75 1.90 91 1.90 79 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 27 3.09 11 3.09 15 3.09 10 0.125 0.917 0.751- 74 1.87 68 1.90 84 1.90 80 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 0.001- 75 1.87 78 1.90 66 1.90 114 1.90 7 3.09 15 3.09 55 3.09 63 3.09 59 3.09 27 3.09 14 3.09 50 3.09 2 3.09 9 3.09 57 3.09 5 3.09 12 0.000 0.500 0.501- 76 1.87 69 1.90 73 1.90 121 1.90 8 3.09 16 3.09 56 3.09 64 3.09 60 3.09 28 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 0.251- 77 1.87 79 1.90 127 1.90 67 1.90 9 3.09 57 3.09 49 3.09 1 3.09 29 3.09 61 3.09 4 3.09 16 3.09 64 3.09 63 3.09 15 3.09 3 3.09 14 0.000 0.667 0.751- 78 1.87 80 1.90 128 1.90 76 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 0.001- 79 1.87 74 1.90 78 1.90 94 1.90 11 3.09 27 3.09 31 3.09 63 3.09 19 3.09 3 3.09 10 3.09 14 3.09 30 3.09 29 3.09 13 3.09 9 3.09 16 0.125 0.750 0.501- 80 1.87 73 1.90 77 1.90 93 1.90 12 3.09 28 3.09 32 3.09 64 3.09 20 3.09 4 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 0.251- 81 1.87 83 1.90 99 1.90 87 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 0.751- 82 1.87 92 1.90 108 1.90 88 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 0.001- 83 1.87 86 1.90 74 1.90 90 1.90 7 3.09 23 3.09 3 3.09 35 3.09 31 3.09 15 3.09 22 3.09 10 3.09 26 3.09 17 3.09 1 3.09 29 3.09 20 0.250 1.000 0.501- 84 1.87 93 1.90 65 1.90 81 1.90 8 3.09 24 3.09 4 3.09 36 3.09 32 3.09 16 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 0.251- 85 1.87 71 1.90 87 1.90 91 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 0.751- 86 1.87 72 1.90 88 1.90 84 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 0.001- 87 1.87 82 1.90 86 1.90 102 1.90 19 3.09 35 3.09 27 3.09 43 3.09 39 3.09 7 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 0.501- 88 1.87 81 1.90 85 1.90 101 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 0.251- 89 1.87 91 1.90 107 1.90 95 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 0.751- 90 1.87 84 1.90 100 1.90 96 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 0.001- 91 1.87 94 1.90 66 1.90 82 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 0.501- 92 1.87 85 1.90 89 1.90 73 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 0.251- 93 1.87 79 1.90 95 1.90 83 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 0.751- 94 1.87 80 1.90 96 1.90 92 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 0.001- 95 1.87 90 1.90 94 1.90 110 1.90 27 3.09 43 3.09 15 3.09 47 3.09 19 3.09 35 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 0.501- 96 1.87 89 1.90 93 1.90 109 1.90 28 3.09 44 3.09 16 3.09 48 3.09 20 3.09 36 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 0.251- 97 1.87 99 1.90 115 1.90 103 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 0.751- 98 1.87 108 1.90 124 1.90 104 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 0.001- 99 1.87 102 1.90 90 1.90 106 1.90 23 3.09 39 3.09 19 3.09 51 3.09 47 3.09 31 3.09 38 3.09 26 3.09 42 3.09 33 3.09 17 3.09 45 3.09 36 0.500 1.000 0.501- 100 1.87 109 1.90 81 1.90 97 1.90 24 3.09 40 3.09 20 3.09 52 3.09 48 3.09 32 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 0.251- 101 1.87 87 1.90 103 1.90 107 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 0.751- 102 1.87 88 1.90 104 1.90 100 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 0.001- 103 1.87 98 1.90 102 1.90 118 1.90 35 3.09 51 3.09 43 3.09 59 3.09 55 3.09 23 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 0.501- 104 1.87 97 1.90 101 1.90 117 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 0.251- 105 1.87 107 1.90 123 1.90 111 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 0.751- 106 1.87 100 1.90 116 1.90 112 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 0.001- 107 1.87 110 1.90 82 1.90 98 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 0.501- 108 1.87 101 1.90 105 1.90 89 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 0.251- 109 1.87 95 1.90 111 1.90 99 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 0.751- 110 1.87 96 1.90 112 1.90 108 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 0.001- 111 1.87 106 1.90 110 1.90 126 1.90 43 3.09 59 3.09 31 3.09 63 3.09 35 3.09 51 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 0.501- 112 1.87 105 1.90 109 1.90 125 1.90 44 3.09 60 3.09 32 3.09 64 3.09 36 3.09 52 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 0.251- 113 1.87 67 1.90 115 1.90 119 1.90 5 3.09 53 3.09 13 3.09 61 3.09 1 3.09 33 3.09 56 3.09 52 3.09 4 3.09 3 3.09 51 3.09 55 3.09 50 0.875 0.417 0.751- 114 1.87 76 1.90 124 1.90 120 1.90 6 3.09 14 3.09 54 3.09 62 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 0.001- 115 1.87 118 1.90 106 1.90 122 1.90 39 3.09 55 3.09 3 3.09 35 3.09 47 3.09 63 3.09 54 3.09 58 3.09 42 3.09 33 3.09 49 3.09 61 3.09 52 0.750 1.000 0.501- 116 1.87 125 1.90 97 1.90 113 1.90 40 3.09 56 3.09 4 3.09 36 3.09 48 3.09 64 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 0.251- 117 1.87 103 1.90 119 1.90 123 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 0.751- 118 1.87 104 1.90 120 1.90 116 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 0.001- 119 1.87 114 1.90 118 1.90 70 1.90 3 3.09 51 3.09 11 3.09 59 3.09 7 3.09 39 3.09 50 3.09 54 3.09 6 3.09 5 3.09 53 3.09 49 3.09 56 0.875 0.250 0.501- 120 1.87 113 1.90 117 1.90 69 1.90 4 3.09 52 3.09 12 3.09 60 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 0.251- 121 1.87 75 1.90 123 1.90 127 1.90 5 3.09 13 3.09 53 3.09 61 3.09 9 3.09 41 3.09 64 3.09 12 3.09 60 3.09 59 3.09 11 3.09 63 3.09 58 0.875 0.917 0.751- 122 1.87 116 1.90 68 1.90 128 1.90 6 3.09 14 3.09 54 3.09 62 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 0.001- 123 1.87 126 1.90 98 1.90 114 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 0.501- 124 1.87 117 1.90 121 1.90 105 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 0.251- 125 1.87 111 1.90 127 1.90 115 1.90 41 3.09 57 3.09 49 3.09 33 3.09 13 3.09 45 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 0.751- 126 1.87 112 1.90 128 1.90 124 1.90 34 3.09 42 3.09 50 3.09 58 3.09 14 3.09 46 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 0.001- 127 1.87 122 1.90 126 1.90 78 1.90 11 3.09 59 3.09 47 3.09 15 3.09 51 3.09 3 3.09 58 3.09 14 3.09 62 3.09 61 3.09 13 3.09 57 3.09 64 0.875 0.750 0.501- 128 1.87 121 1.90 125 1.90 77 1.90 12 3.09 60 3.09 48 3.09 16 3.09 52 3.09 4 3.09 57 3.09 13 3.09 61 3.09 14 3.09 62 3.09 58 3.09 65 0.125 0.083 0.436- 1 1.87 8 1.90 4 1.90 20 1.90 66 0.125 0.417 0.936- 2 1.87 7 1.90 11 1.90 27 1.90 67 0.000 0.000 0.186- 3 1.87 1 1.90 49 1.90 13 1.90 68 0.000 1.000 0.686- 4 1.87 10 1.90 58 1.90 6 1.90 69 0.000 0.333 0.436- 5 1.87 12 1.90 8 1.90 56 1.90 70 0.000 0.167 0.936- 6 1.87 3 1.90 7 1.90 55 1.90 71 0.125 0.250 0.186- 7 1.87 5 1.90 21 1.90 1 1.90 72 0.125 0.250 0.686- 8 1.87 6 1.90 22 1.90 2 1.90 73 0.125 0.583 0.436- 9 1.87 16 1.90 12 1.90 28 1.90 74 0.125 0.917 0.936- 10 1.87 15 1.90 3 1.90 19 1.90 75 0.000 0.500 0.186- 11 1.87 9 1.90 57 1.90 5 1.90 76 0.000 0.500 0.686- 12 1.87 2 1.90 50 1.90 14 1.90 77 0.000 0.833 0.436- 13 1.87 4 1.90 16 1.90 64 1.90 78 0.000 0.667 0.936- 14 1.87 11 1.90 15 1.90 63 1.90 79 0.125 0.750 0.186- 15 1.87 13 1.90 29 1.90 9 1.90 80 0.125 0.750 0.686- 16 1.87 14 1.90 30 1.90 10 1.90 81 0.375 0.083 0.436- 17 1.87 24 1.90 20 1.90 36 1.90 82 0.375 0.417 0.936- 18 1.87 23 1.90 27 1.90 43 1.90 83 0.250 0.000 0.186- 19 1.87 17 1.90 1 1.90 29 1.90 84 0.250 1.000 0.686- 20 1.87 10 1.90 26 1.90 22 1.90 85 0.250 0.333 0.436- 21 1.87 28 1.90 24 1.90 8 1.90 86 0.250 0.167 0.936- 22 1.87 19 1.90 7 1.90 23 1.90 87 0.375 0.250 0.186- 23 1.87 21 1.90 37 1.90 17 1.90 88 0.375 0.250 0.686- 24 1.87 22 1.90 38 1.90 18 1.90 89 0.375 0.583 0.436- 25 1.87 32 1.90 28 1.90 44 1.90 90 0.375 0.917 0.936- 26 1.87 31 1.90 19 1.90 35 1.90 91 0.250 0.500 0.186- 27 1.87 25 1.90 9 1.90 21 1.90 92 0.250 0.500 0.686- 28 1.87 18 1.90 2 1.90 30 1.90 93 0.250 0.833 0.436- 29 1.87 20 1.90 16 1.90 32 1.90 94 0.250 0.667 0.936- 30 1.87 27 1.90 15 1.90 31 1.90 95 0.375 0.750 0.186- 31 1.87 29 1.90 45 1.90 25 1.90 96 0.375 0.750 0.686- 32 1.87 30 1.90 46 1.90 26 1.90 97 0.625 0.083 0.436- 33 1.87 40 1.90 36 1.90 52 1.90 98 0.625 0.417 0.936- 34 1.87 39 1.90 43 1.90 59 1.90 99 0.500 0.000 0.186- 35 1.87 33 1.90 17 1.90 45 1.90 100 0.500 1.000 0.686- 36 1.87 26 1.90 42 1.90 38 1.90 101 0.500 0.333 0.436- 37 1.87 44 1.90 40 1.90 24 1.90 102 0.500 0.167 0.936- 38 1.87 35 1.90 23 1.90 39 1.90 103 0.625 0.250 0.186- 39 1.87 37 1.90 53 1.90 33 1.90 104 0.625 0.250 0.686- 40 1.87 38 1.90 54 1.90 34 1.90 105 0.625 0.583 0.436- 41 1.87 48 1.90 44 1.90 60 1.90 106 0.625 0.917 0.936- 42 1.87 47 1.90 35 1.90 51 1.90 107 0.500 0.500 0.186- 43 1.87 41 1.90 25 1.90 37 1.90 108 0.500 0.500 0.686- 44 1.87 34 1.90 18 1.90 46 1.90 109 0.500 0.833 0.436- 45 1.87 36 1.90 32 1.90 48 1.90 110 0.500 0.667 0.936- 46 1.87 43 1.90 31 1.90 47 1.90 111 0.625 0.750 0.186- 47 1.87 45 1.90 61 1.90 41 1.90 112 0.625 0.750 0.686- 48 1.87 46 1.90 62 1.90 42 1.90 113 0.875 0.083 0.436- 49 1.87 56 1.90 52 1.90 4 1.90 114 0.875 0.417 0.936- 50 1.87 55 1.90 11 1.90 59 1.90 115 0.750 0.000 0.186- 51 1.87 49 1.90 33 1.90 61 1.90 116 0.750 1.000 0.686- 52 1.87 42 1.90 58 1.90 54 1.90 117 0.750 0.333 0.436- 53 1.87 60 1.90 56 1.90 40 1.90 118 0.750 0.167 0.936- 54 1.87 51 1.90 39 1.90 55 1.90 119 0.875 0.250 0.186- 55 1.87 53 1.90 5 1.90 49 1.90 120 0.875 0.250 0.686- 56 1.87 54 1.90 6 1.90 50 1.90 121 0.875 0.583 0.436- 57 1.87 64 1.90 60 1.90 12 1.90 122 0.875 0.917 0.936- 58 1.87 63 1.90 3 1.90 51 1.90 123 0.750 0.500 0.186- 59 1.87 57 1.90 41 1.90 53 1.90 124 0.750 0.500 0.686- 60 1.87 50 1.90 34 1.90 62 1.90 125 0.750 0.833 0.436- 61 1.87 52 1.90 48 1.90 64 1.90 126 0.750 0.667 0.936- 62 1.87 59 1.90 47 1.90 63 1.90 127 0.875 0.750 0.186- 63 1.87 61 1.90 13 1.90 57 1.90 128 0.875 0.750 0.686- 64 1.87 62 1.90 14 1.90 58 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 0.083327200 0.250721000 0.125000000 0.416673000 0.750721000 0.000000000 0.000010000 0.000620000 0.000000000 0.999993488 0.500620000 0.000000000 0.333327000 0.250721000 0.000000000 0.166673000 0.750721000 0.125000000 0.250007000 0.000620000 0.125000000 0.249993000 0.500620000 0.125000000 0.583327000 0.250721000 0.125000000 0.916673000 0.750721000 0.000000000 0.500007000 0.000620000 0.000000000 0.499993000 0.500620000 0.000000000 0.833327000 0.250721000 0.000000000 0.666673000 0.750721000 0.125000000 0.750007000 0.000620000 0.125000000 0.749993000 0.500620000 0.375000000 0.083327200 0.250721000 0.375000000 0.416673000 0.750721000 0.250000000 0.000010000 0.000620000 0.250000000 0.999993488 0.500620000 0.250000000 0.333327000 0.250721000 0.250000000 0.166673000 0.750721000 0.375000000 0.250007000 0.000620000 0.375000000 0.249993000 0.500620000 0.375000000 0.583327000 0.250721000 0.375000000 0.916673000 0.750721000 0.250000000 0.500007000 0.000620000 0.250000000 0.499993000 0.500620000 0.250000000 0.833327000 0.250721000 0.250000000 0.666673000 0.750721000 0.375000000 0.750007000 0.000620000 0.375000000 0.749993000 0.500620000 0.625000000 0.083327200 0.250721000 0.625000000 0.416673000 0.750721000 0.500000000 0.000010000 0.000620000 0.500000000 0.999993488 0.500620000 0.500000000 0.333327000 0.250721000 0.500000000 0.166673000 0.750721000 0.625000000 0.250007000 0.000620000 0.625000000 0.249993000 0.500620000 0.625000000 0.583327000 0.250721000 0.625000000 0.916673000 0.750721000 0.500000000 0.500007000 0.000620000 0.500000000 0.499993000 0.500620000 0.500000000 0.833327000 0.250721000 0.500000000 0.666673000 0.750721000 0.625000000 0.750007000 0.000620000 0.625000000 0.749993000 0.500620000 0.875000000 0.083327200 0.250721000 0.875000000 0.416673000 0.750721000 0.750000000 0.000010000 0.000620000 0.750000000 0.999993488 0.500620000 0.750000000 0.333327000 0.250721000 0.750000000 0.166673000 0.750721000 0.875000000 0.250007000 0.000620000 0.875000000 0.249993000 0.500620000 0.875000000 0.583327000 0.250721000 0.875000000 0.916673000 0.750721000 0.750000000 0.500007000 0.000620000 0.750000000 0.499993000 0.500620000 0.750000000 0.833327000 0.250721000 0.750000000 0.666673000 0.750721000 0.875000000 0.750007000 0.000620000 0.875000000 0.749993000 0.500620000 0.125000000 0.083351600 0.435963000 0.125000000 0.416648000 0.935963000 0.000000000 0.000010000 0.185562000 0.000000000 0.999986544 0.685562000 0.000000000 0.333352000 0.435963000 0.000000000 0.166648000 0.935963000 0.125000000 0.250013000 0.185562000 0.125000000 0.249987000 0.685562000 0.125000000 0.583352000 0.435963000 0.125000000 0.916648000 0.935963000 0.000000000 0.500013000 0.185562000 0.000000000 0.499987000 0.685562000 0.000000000 0.833352000 0.435963000 0.000000000 0.666648000 0.935963000 0.125000000 0.750013000 0.185562000 0.125000000 0.749987000 0.685562000 0.375000000 0.083351600 0.435963000 0.375000000 0.416648000 0.935963000 0.250000000 0.000010000 0.185562000 0.250000000 0.999986544 0.685562000 0.250000000 0.333352000 0.435963000 0.250000000 0.166648000 0.935963000 0.375000000 0.250013000 0.185562000 0.375000000 0.249987000 0.685562000 0.375000000 0.583352000 0.435963000 0.375000000 0.916648000 0.935963000 0.250000000 0.500013000 0.185562000 0.250000000 0.499987000 0.685562000 0.250000000 0.833352000 0.435963000 0.250000000 0.666648000 0.935963000 0.375000000 0.750013000 0.185562000 0.375000000 0.749987000 0.685562000 0.625000000 0.083351600 0.435963000 0.625000000 0.416648000 0.935963000 0.500000000 0.000010000 0.185562000 0.500000000 0.999986544 0.685562000 0.500000000 0.333352000 0.435963000 0.500000000 0.166648000 0.935963000 0.625000000 0.250013000 0.185562000 0.625000000 0.249987000 0.685562000 0.625000000 0.583352000 0.435963000 0.625000000 0.916648000 0.935963000 0.500000000 0.500013000 0.185562000 0.500000000 0.499987000 0.685562000 0.500000000 0.833352000 0.435963000 0.500000000 0.666648000 0.935963000 0.625000000 0.750013000 0.185562000 0.625000000 0.749987000 0.685562000 0.875000000 0.083351600 0.435963000 0.875000000 0.416648000 0.935963000 0.750000000 0.000010000 0.185562000 0.750000000 0.999986544 0.685562000 0.750000000 0.333352000 0.435963000 0.750000000 0.166648000 0.935963000 0.875000000 0.250013000 0.185562000 0.875000000 0.249987000 0.685562000 0.875000000 0.583352000 0.435963000 0.875000000 0.916648000 0.935963000 0.750000000 0.500013000 0.185562000 0.750000000 0.499987000 0.685562000 0.750000000 0.833352000 0.435963000 0.750000000 0.666648000 0.935963000 0.875000000 0.750013000 0.185562000 0.875000000 0.749987000 0.685562000 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 0.08332720 0.25072100 0.12500000 0.41667300 0.75072100 0.00000000 0.00001000 0.00062000 0.00000000 0.99999349 0.50062000 0.00000000 0.33332700 0.25072100 0.00000000 0.16667300 0.75072100 0.12500000 0.25000700 0.00062000 0.12500000 0.24999300 0.50062000 0.12500000 0.58332700 0.25072100 0.12500000 0.91667300 0.75072100 0.00000000 0.50000700 0.00062000 0.00000000 0.49999300 0.50062000 0.00000000 0.83332700 0.25072100 0.00000000 0.66667300 0.75072100 0.12500000 0.75000700 0.00062000 0.12500000 0.74999300 0.50062000 0.37500000 0.08332720 0.25072100 0.37500000 0.41667300 0.75072100 0.25000000 0.00001000 0.00062000 0.25000000 0.99999349 0.50062000 0.25000000 0.33332700 0.25072100 0.25000000 0.16667300 0.75072100 0.37500000 0.25000700 0.00062000 0.37500000 0.24999300 0.50062000 0.37500000 0.58332700 0.25072100 0.37500000 0.91667300 0.75072100 0.25000000 0.50000700 0.00062000 0.25000000 0.49999300 0.50062000 0.25000000 0.83332700 0.25072100 0.25000000 0.66667300 0.75072100 0.37500000 0.75000700 0.00062000 0.37500000 0.74999300 0.50062000 0.62500000 0.08332720 0.25072100 0.62500000 0.41667300 0.75072100 0.50000000 0.00001000 0.00062000 0.50000000 0.99999349 0.50062000 0.50000000 0.33332700 0.25072100 0.50000000 0.16667300 0.75072100 0.62500000 0.25000700 0.00062000 0.62500000 0.24999300 0.50062000 0.62500000 0.58332700 0.25072100 0.62500000 0.91667300 0.75072100 0.50000000 0.50000700 0.00062000 0.50000000 0.49999300 0.50062000 0.50000000 0.83332700 0.25072100 0.50000000 0.66667300 0.75072100 0.62500000 0.75000700 0.00062000 0.62500000 0.74999300 0.50062000 0.87500000 0.08332720 0.25072100 0.87500000 0.41667300 0.75072100 0.75000000 0.00001000 0.00062000 0.75000000 0.99999349 0.50062000 0.75000000 0.33332700 0.25072100 0.75000000 0.16667300 0.75072100 0.87500000 0.25000700 0.00062000 0.87500000 0.24999300 0.50062000 0.87500000 0.58332700 0.25072100 0.87500000 0.91667300 0.75072100 0.75000000 0.50000700 0.00062000 0.75000000 0.49999300 0.50062000 0.75000000 0.83332700 0.25072100 0.75000000 0.66667300 0.75072100 0.87500000 0.75000700 0.00062000 0.87500000 0.74999300 0.50062000 0.12500000 0.08335160 0.43596300 0.12500000 0.41664800 0.93596300 0.00000000 0.00001000 0.18556200 0.00000000 0.99998654 0.68556200 0.00000000 0.33335200 0.43596300 0.00000000 0.16664800 0.93596300 0.12500000 0.25001300 0.18556200 0.12500000 0.24998700 0.68556200 0.12500000 0.58335200 0.43596300 0.12500000 0.91664800 0.93596300 0.00000000 0.50001300 0.18556200 0.00000000 0.49998700 0.68556200 0.00000000 0.83335200 0.43596300 0.00000000 0.66664800 0.93596300 0.12500000 0.75001300 0.18556200 0.12500000 0.74998700 0.68556200 0.37500000 0.08335160 0.43596300 0.37500000 0.41664800 0.93596300 0.25000000 0.00001000 0.18556200 0.25000000 0.99998654 0.68556200 0.25000000 0.33335200 0.43596300 0.25000000 0.16664800 0.93596300 0.37500000 0.25001300 0.18556200 0.37500000 0.24998700 0.68556200 0.37500000 0.58335200 0.43596300 0.37500000 0.91664800 0.93596300 0.25000000 0.50001300 0.18556200 0.25000000 0.49998700 0.68556200 0.25000000 0.83335200 0.43596300 0.25000000 0.66664800 0.93596300 0.37500000 0.75001300 0.18556200 0.37500000 0.74998700 0.68556200 0.62500000 0.08335160 0.43596300 0.62500000 0.41664800 0.93596300 0.50000000 0.00001000 0.18556200 0.50000000 0.99998654 0.68556200 0.50000000 0.33335200 0.43596300 0.50000000 0.16664800 0.93596300 0.62500000 0.25001300 0.18556200 0.62500000 0.24998700 0.68556200 0.62500000 0.58335200 0.43596300 0.62500000 0.91664800 0.93596300 0.50000000 0.50001300 0.18556200 0.50000000 0.49998700 0.68556200 0.50000000 0.83335200 0.43596300 0.50000000 0.66664800 0.93596300 0.62500000 0.75001300 0.18556200 0.62500000 0.74998700 0.68556200 0.87500000 0.08335160 0.43596300 0.87500000 0.41664800 0.93596300 0.75000000 0.00001000 0.18556200 0.75000000 0.99998654 0.68556200 0.75000000 0.33335200 0.43596300 0.75000000 0.16664800 0.93596300 0.87500000 0.25001300 0.18556200 0.87500000 0.24998700 0.68556200 0.87500000 0.58335200 0.43596300 0.87500000 0.91664800 0.93596300 0.75000000 0.50001300 0.18556200 0.75000000 0.49998700 0.68556200 0.75000000 0.83335200 0.43596300 0.75000000 0.66664800 0.93596300 0.87500000 0.75001300 0.18556200 0.87500000 0.74998700 0.68556200 position of ions in cartesian coordinates (Angst): 1.54402500 0.89137606 2.53473917 1.54402500 4.45727608 7.58963917 0.00000000 0.00010697 0.00626808 0.00000000 10.69723034 5.06116808 0.00000000 3.56569892 2.53473917 0.00000000 1.78295108 7.58963917 1.54402500 2.67439988 0.00626808 1.54402500 2.67425012 5.06116808 1.54402500 6.24002392 2.53473917 1.54402500 9.80592608 7.58963917 0.00000000 5.34872488 0.00626808 0.00000000 5.34857512 5.06116808 0.00000000 8.91434892 2.53473917 0.00000000 7.13160108 7.58963917 1.54402500 8.02304988 0.00626808 1.54402500 8.02290012 5.06116808 4.63207500 0.89137606 2.53473917 4.63207500 4.45727608 7.58963917 3.08805000 0.00010697 0.00626808 3.08805000 10.69723034 5.06116808 3.08805000 3.56569892 2.53473917 3.08805000 1.78295108 7.58963917 4.63207500 2.67439988 0.00626808 4.63207500 2.67425012 5.06116808 4.63207500 6.24002392 2.53473917 4.63207500 9.80592608 7.58963917 3.08805000 5.34872488 0.00626808 3.08805000 5.34857512 5.06116808 3.08805000 8.91434892 2.53473917 3.08805000 7.13160108 7.58963917 4.63207500 8.02304988 0.00626808 4.63207500 8.02290012 5.06116808 7.72012500 0.89137606 2.53473917 7.72012500 4.45727608 7.58963917 6.17610000 0.00010697 0.00626808 6.17610000 10.69723034 5.06116808 6.17610000 3.56569892 2.53473917 6.17610000 1.78295108 7.58963917 7.72012500 2.67439988 0.00626808 7.72012500 2.67425012 5.06116808 7.72012500 6.24002392 2.53473917 7.72012500 9.80592608 7.58963917 6.17610000 5.34872488 0.00626808 6.17610000 5.34857512 5.06116808 6.17610000 8.91434892 2.53473917 6.17610000 7.13160108 7.58963917 7.72012500 8.02304988 0.00626808 7.72012500 8.02290012 5.06116808 10.80817500 0.89137606 2.53473917 10.80817500 4.45727608 7.58963917 9.26415000 0.00010697 0.00626808 9.26415000 10.69723034 5.06116808 9.26415000 3.56569892 2.53473917 9.26415000 1.78295108 7.58963917 10.80817500 2.67439988 0.00626808 10.80817500 2.67425012 5.06116808 10.80817500 6.24002392 2.53473917 10.80817500 9.80592608 7.58963917 9.26415000 5.34872488 0.00626808 9.26415000 5.34857512 5.06116808 9.26415000 8.91434892 2.53473917 9.26415000 7.13160108 7.58963917 10.80817500 8.02304988 0.00626808 10.80817500 8.02290012 5.06116808 1.54402500 0.89163707 4.40749874 1.54402500 4.45700865 9.46239874 0.00000000 0.00010697 1.87599471 0.00000000 10.69715605 6.93089471 0.00000000 3.56596635 4.40749874 0.00000000 1.78268365 9.46239874 1.54402500 2.67446406 1.87599471 1.54402500 2.67418594 6.93089471 1.54402500 6.24029135 4.40749874 1.54402500 9.80565865 9.46239874 0.00000000 5.34878906 1.87599471 0.00000000 5.34851094 6.93089471 0.00000000 8.91461635 4.40749874 0.00000000 7.13133365 9.46239874 1.54402500 8.02311406 1.87599471 1.54402500 8.02283594 6.93089471 4.63207500 0.89163707 4.40749874 4.63207500 4.45700865 9.46239874 3.08805000 0.00010697 1.87599471 3.08805000 10.69715605 6.93089471 3.08805000 3.56596635 4.40749874 3.08805000 1.78268365 9.46239874 4.63207500 2.67446406 1.87599471 4.63207500 2.67418594 6.93089471 4.63207500 6.24029135 4.40749874 4.63207500 9.80565865 9.46239874 3.08805000 5.34878906 1.87599471 3.08805000 5.34851094 6.93089471 3.08805000 8.91461635 4.40749874 3.08805000 7.13133365 9.46239874 4.63207500 8.02311406 1.87599471 4.63207500 8.02283594 6.93089471 7.72012500 0.89163707 4.40749874 7.72012500 4.45700865 9.46239874 6.17610000 0.00010697 1.87599471 6.17610000 10.69715605 6.93089471 6.17610000 3.56596635 4.40749874 6.17610000 1.78268365 9.46239874 7.72012500 2.67446406 1.87599471 7.72012500 2.67418594 6.93089471 7.72012500 6.24029135 4.40749874 7.72012500 9.80565865 9.46239874 6.17610000 5.34878906 1.87599471 6.17610000 5.34851094 6.93089471 6.17610000 8.91461635 4.40749874 6.17610000 7.13133365 9.46239874 7.72012500 8.02311406 1.87599471 7.72012500 8.02283594 6.93089471 10.80817500 0.89163707 4.40749874 10.80817500 4.45700865 9.46239874 9.26415000 0.00010697 1.87599471 9.26415000 10.69715605 6.93089471 9.26415000 3.56596635 4.40749874 9.26415000 1.78268365 9.46239874 10.80817500 2.67446406 1.87599471 10.80817500 2.67418594 6.93089471 10.80817500 6.24029135 4.40749874 10.80817500 9.80565865 9.46239874 9.26415000 5.34878906 1.87599471 9.26415000 5.34851094 6.93089471 9.26415000 8.91461635 4.40749874 9.26415000 7.13133365 9.46239874 10.80817500 8.02311406 1.87599471 10.80817500 8.02283594 6.93089471 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 24247 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 24248 k-point 3 : 0.0000 0.3333 0.0000 plane waves: 24261 k-point 4 : 0.3333 0.3333 0.0000 plane waves: 24297 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 24297 k-point 6 : 0.0000 0.0000 0.3333 plane waves: 24299 k-point 7 : 0.3333 0.0000 0.3333 plane waves: 24272 k-point 8 : -0.3333 0.0000 0.3333 plane waves: 24272 k-point 9 : 0.0000 0.3333 0.3333 plane waves: 24251 k-point 10 : 0.0000-0.3333 0.3333 plane waves: 24251 k-point 11 : 0.3333 0.3333 0.3333 plane waves: 24258 k-point 12 : -0.3333-0.3333 0.3333 plane waves: 24258 k-point 13 : -0.3333 0.3333-0.3333 plane waves: 24258 k-point 14 : 0.3333-0.3333-0.3333 plane waves: 24258 maximum and minimum number of plane-waves per node : 24299 24247 maximum number of plane-waves: 24299 maximum index in each direction: IXMAX= 20 IYMAX= 17 IZMAX= 16 IXMIN= -20 IYMIN= -17 IZMIN= -16 serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 2261005. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 93308. kBytes fftplans : 113644. kBytes grid : 202836. kBytes one-center: 393. kBytes wavefun : 1820824. kBytes INWAV: cpu time 0.7530: real time 0.7541 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 10006 (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 0.0751: real time 0.0750 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.1562: real time 0.1564 SETDIJ: cpu time 0.0790: real time 0.0791 EDDAV: cpu time 87.7730: real time 87.7947 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 2.3456: real time 2.3462 MIXING: cpu time 0.0700: real time 0.0701 -------------------------------------------- LOOP: cpu time 90.4291: real time 90.4518 eigenvalue-minimisations : 10525 total energy-change (2. order) :-0.9534917E+03 (-0.1191534E+03) number of electron 511.9999981 magnetization augmentation part -8.0682426 magnetization Broyden mixing: rms(total) = 0.22182E+01 rms(broyden)= 0.22180E+01 rms(prec ) = 0.22609E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.80836454 -Hartree energ DENC = -2058.12220524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.01473599 PAW double counting = 85368.51851543 -84289.84245801 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1105.20831321 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.49166562 eV energy without entropy = -953.49166562 energy(sigma->0) = -953.49166562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- POTLOK: cpu time 0.1271: real time 0.1272 SETDIJ: cpu time 0.0760: real time 0.0759 EDDAV: cpu time 92.3213: real time 92.3404 DOS: cpu time 0.0053: real time 0.0054 CHARGE: cpu time 2.3451: real time 2.3450 MIXING: cpu time 0.0440: real time 0.0441 -------------------------------------------- LOOP: cpu time 94.9188: real time 94.9380 eigenvalue-minimisations : 10624 total energy-change (2. order) :-0.1069949E+02 (-0.1209219E+02) number of electron 511.9999979 magnetization augmentation part -7.7952135 magnetization Broyden mixing: rms(total) = 0.16562E+01 rms(broyden)= 0.16562E+01 rms(prec ) = 0.16777E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7738 1.7738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.80836454 -Hartree energ DENC = -2039.32182848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.70932768 PAW double counting = 80538.79522040 -79459.98594264 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1076.88063773 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.19115232 eV energy without entropy = -964.19115232 energy(sigma->0) = -964.19115232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- POTLOK: cpu time 0.1317: real time 0.1312 SETDIJ: cpu time 0.0830: real time 0.0831 EDDAV: cpu time 92.1315: real time 92.1433 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 2.3338: real time 2.3328 MIXING: cpu time 0.0500: real time 0.0501 -------------------------------------------- LOOP: cpu time 94.7356: real time 94.7462 eigenvalue-minimisations : 10558 total energy-change (2. order) : 0.4009526E+00 (-0.3689153E+00) number of electron 511.9999979 magnetization augmentation part -7.9048986 magnetization Broyden mixing: rms(total) = 0.53459E+00 rms(broyden)= 0.53459E+00 rms(prec ) = 0.53603E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7310 0.9803 2.4817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.80836454 -Hartree energ DENC = -2061.63679384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.37552396 PAW double counting = 70562.37245532 -69483.99721170 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1098.36439353 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.79019974 eV energy without entropy = -963.79019974 energy(sigma->0) = -963.79019974 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- POTLOK: cpu time 0.1358: real time 0.1360 SETDIJ: cpu time 0.0831: real time 0.0832 EDDAV: cpu time 95.8835: real time 96.1073 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 2.3098: real time 2.3133 MIXING: cpu time 0.0443: real time 0.0444 -------------------------------------------- LOOP: cpu time 98.4620: real time 98.6896 eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.5577244E-01 (-0.5692968E-01) number of electron 511.9999979 magnetization augmentation part -7.9185598 magnetization Broyden mixing: rms(total) = 0.10316E+00 rms(broyden)= 0.10316E+00 rms(prec ) = 0.11737E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6225 2.4957 0.9910 1.3807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.80836454 -Hartree energ DENC = -2061.54423197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.37164651 PAW double counting = 66187.33036180 -65109.13303960 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1098.39785808 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.84597218 eV energy without entropy = -963.84597218 energy(sigma->0) = -963.84597218 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- POTLOK: cpu time 0.1383: real time 0.1387 SETDIJ: cpu time 0.0802: real time 0.0803 EDDAV: cpu time 91.7194: real time 91.8268 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 2.3636: real time 2.3661 MIXING: cpu time 0.0635: real time 0.0636 -------------------------------------------- LOOP: cpu time 94.3705: real time 94.4809 eigenvalue-minimisations : 10519 total energy-change (2. order) : 0.2193774E-01 (-0.8768185E-02) number of electron 511.9999979 magnetization augmentation part -7.8794524 magnetization Broyden mixing: rms(total) = 0.33972E-01 rms(broyden)= 0.33966E-01 rms(prec ) = 0.36246E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6052 2.5781 0.9735 1.4346 1.4346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.80836454 -Hartree energ DENC = -2056.64875980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.99581493 PAW double counting = 65934.31642384 -64856.11030801 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1093.89136161 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.82403444 eV energy without entropy = -963.82403444 energy(sigma->0) = -963.82403444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.1337: real time 0.1339 SETDIJ: cpu time 0.0828: real time 0.0829 EDDAV: cpu time 91.5339: real time 91.5983 DOS: cpu time 0.0052: real time 0.0052 CHARGE: cpu time 2.2945: real time 2.2961 MIXING: cpu time 0.0396: real time 0.0397 -------------------------------------------- LOOP: cpu time 94.0897: real time 94.1559 eigenvalue-minimisations : 10478 total energy-change (2. order) :-0.1008906E-03 (-0.1156454E-02) number of electron 511.9999979 magnetization augmentation part -7.8844648 magnetization Broyden mixing: rms(total) = 0.10724E-01 rms(broyden)= 0.10723E-01 rms(prec ) = 0.11650E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5525 2.5495 1.5233 1.5233 1.0371 1.1291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.80836454 -Hartree energ DENC = -2057.80315209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.08204152 PAW double counting = 65833.14418553 -64754.94105173 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.96240844 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.82413533 eV energy without entropy = -963.82413533 energy(sigma->0) = -963.82413533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.1329: real time 0.1330 SETDIJ: cpu time 0.0816: real time 0.0818 EDDAV: cpu time 92.9738: real time 93.0379 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 2.4226: real time 2.4234 MIXING: cpu time 0.0825: real time 0.0826 -------------------------------------------- LOOP: cpu time 95.6990: real time 95.7641 eigenvalue-minimisations : 10688 total energy-change (2. order) : 0.6042489E-04 (-0.1213036E-03) number of electron 511.9999979 magnetization augmentation part -7.8840851 magnetization Broyden mixing: rms(total) = 0.29193E-02 rms(broyden)= 0.29185E-02 rms(prec ) = 0.31993E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4841 2.5712 1.6435 1.6435 0.9061 1.0701 1.0701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.80836454 -Hartree energ DENC = -2057.62878563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.07030434 PAW double counting = 65870.46016897 -64792.25220469 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.79500910 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.82407490 eV energy without entropy = -963.82407490 energy(sigma->0) = -963.82407490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.1544: real time 0.1546 SETDIJ: cpu time 0.0812: real time 0.0813 EDDAV: cpu time 92.5654: real time 92.6265 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 2.3390: real time 2.3422 MIXING: cpu time 0.0402: real time 0.0403 -------------------------------------------- LOOP: cpu time 95.1856: real time 95.2502 eigenvalue-minimisations : 10632 total energy-change (2. order) :-0.2470088E-05 (-0.1105062E-04) number of electron 511.9999979 magnetization augmentation part -7.8839760 magnetization Broyden mixing: rms(total) = 0.15484E-02 rms(broyden)= 0.15483E-02 rms(prec ) = 0.16942E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4419 2.5522 1.6811 1.6811 0.9573 0.9573 1.1324 1.1324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.80836454 -Hartree energ DENC = -2057.61828325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.06988064 PAW double counting = 65871.24830327 -64793.03939862 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.78398758 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.82407737 eV energy without entropy = -963.82407737 energy(sigma->0) = -963.82407737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.1304: real time 0.1307 SETDIJ: cpu time 0.0808: real time 0.0810 EDDAV: cpu time 91.7997: real time 91.8878 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 2.3361: real time 2.3383 MIXING: cpu time 0.0513: real time 0.0514 -------------------------------------------- LOOP: cpu time 94.4039: real time 94.4947 eigenvalue-minimisations : 10520 total energy-change (2. order) : 0.7232757E-06 (-0.2632617E-05) number of electron 511.9999979 magnetization augmentation part -7.8836842 magnetization Broyden mixing: rms(total) = 0.70288E-03 rms(broyden)= 0.70271E-03 rms(prec ) = 0.73830E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4366 2.5590 1.8592 1.8592 0.9327 1.0532 1.0532 1.0880 1.0880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.80836454 -Hartree energ DENC = -2057.58617034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.06781806 PAW double counting = 65879.48116364 -64801.27135328 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.75303228 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.82407665 eV energy without entropy = -963.82407665 energy(sigma->0) = -963.82407665 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.1301: real time 0.1303 SETDIJ: cpu time 0.0814: real time 0.0814 EDDAV: cpu time 92.2397: real time 92.3167 DOS: cpu time 0.0056: real time 0.0056 CHARGE: cpu time 2.3209: real time 2.3208 MIXING: cpu time 0.0591: real time 0.0589 -------------------------------------------- LOOP: cpu time 94.8368: real time 94.9137 eigenvalue-minimisations : 10567 total energy-change (2. order) : 0.2542345E-06 (-0.2391264E-06) number of electron 511.9999979 magnetization augmentation part -7.8837230 magnetization Broyden mixing: rms(total) = 0.34119E-03 rms(broyden)= 0.34116E-03 rms(prec ) = 0.35740E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4633 2.5240 2.5240 1.5750 1.5750 1.0399 1.0399 0.9738 0.9738 0.9445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.80836454 -Hartree energ DENC = -2057.58630985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.06812168 PAW double counting = 65882.40036429 -64804.19006681 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.75238129 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.82407639 eV energy without entropy = -963.82407639 energy(sigma->0) = -963.82407639 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.1344: real time 0.1345 SETDIJ: cpu time 0.0808: real time 0.0808 EDDAV: cpu time 90.0880: real time 90.0977 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 2.3290: real time 2.3293 MIXING: cpu time 0.0567: real time 0.0569 -------------------------------------------- LOOP: cpu time 92.6945: real time 92.7048 eigenvalue-minimisations : 10287 total energy-change (2. order) :-0.5512311E-07 (-0.6286828E-07) number of electron 511.9999979 magnetization augmentation part -7.8836139 magnetization Broyden mixing: rms(total) = 0.71965E-04 rms(broyden)= 0.71934E-04 rms(prec ) = 0.81190E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4279 2.6030 2.6030 1.5933 1.5933 1.0286 1.0286 0.9181 0.9181 0.9963 0.9963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.80836454 -Hartree energ DENC = -2057.56958266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.06707669 PAW double counting = 65885.29730875 -64807.08660714 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.73629491 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.82407645 eV energy without entropy = -963.82407645 energy(sigma->0) = -963.82407645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.1394: real time 0.1393 SETDIJ: cpu time 0.0812: real time 0.0812 EDDAV: cpu time 90.1138: real time 90.1395 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 2.3050: real time 2.3055 MIXING: cpu time 0.0523: real time 0.0525 -------------------------------------------- LOOP: cpu time 92.6971: real time 92.7235 eigenvalue-minimisations : 10272 total energy-change (2. order) : 0.9304586E-07 (-0.3701063E-08) number of electron 511.9999979 magnetization augmentation part -7.8836257 magnetization Broyden mixing: rms(total) = 0.51477E-04 rms(broyden)= 0.51476E-04 rms(prec ) = 0.55197E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4850 2.7323 2.4649 2.1446 1.5277 1.5277 1.0296 1.0296 1.1296 0.9979 0.9609 0.7897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.80836454 -Hartree energ DENC = -2057.57313478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.06738134 PAW double counting = 65885.41636739 -64807.20565943 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.73953613 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.82407636 eV energy without entropy = -963.82407636 energy(sigma->0) = -963.82407636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.1326: real time 0.1327 SETDIJ: cpu time 0.0791: real time 0.0792 EDDAV: cpu time 88.7931: real time 88.8318 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 2.4151: real time 2.4156 MIXING: cpu time 0.0901: real time 0.0903 -------------------------------------------- LOOP: cpu time 91.5154: real time 91.5549 eigenvalue-minimisations : 10094 total energy-change (2. order) : 0.6014534E-07 (-0.2765275E-08) number of electron 511.9999979 magnetization augmentation part -7.8836569 magnetization Broyden mixing: rms(total) = 0.24123E-04 rms(broyden)= 0.24117E-04 rms(prec ) = 0.28872E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4374 2.6737 2.4627 2.1941 1.7182 1.0364 1.0364 1.2885 1.0142 1.0142 0.9609 0.9247 0.9247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.80836454 -Hartree energ DENC = -2057.57706459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.06769518 PAW double counting = 65885.20815646 -64806.99749870 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.74320236 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.82407630 eV energy without entropy = -963.82407630 energy(sigma->0) = -963.82407630 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.1550: real time 0.1550 SETDIJ: cpu time 0.0819: real time 0.0819 EDDAV: cpu time 86.7806: real time 86.8722 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 2.3755: real time 2.3776 MIXING: cpu time 0.0841: real time 0.0844 -------------------------------------------- LOOP: cpu time 89.4823: real time 89.5763 eigenvalue-minimisations : 9661 total energy-change (2. order) :-0.3136029E-07 (-0.7409514E-09) number of electron 511.9999979 magnetization augmentation part -7.8836444 magnetization Broyden mixing: rms(total) = 0.51727E-05 rms(broyden)= 0.51704E-05 rms(prec ) = 0.55179E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4663 2.5237 2.5237 2.2185 1.9811 1.4311 1.4311 1.0315 1.0315 1.1327 1.1327 0.9545 0.8348 0.8348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.80836454 -Hartree energ DENC = -2057.57535074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.06756336 PAW double counting = 65885.19806405 -64806.98740399 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.74161799 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.82407633 eV energy without entropy = -963.82407633 energy(sigma->0) = -963.82407633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 0.1337: real time 0.1338 SETDIJ: cpu time 0.0819: real time 0.0820 EDDAV: cpu time 59.5160: real time 59.5790 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 2.3797: real time 2.3818 MIXING: cpu time 0.0683: real time 0.0685 -------------------------------------------- LOOP: cpu time 62.1850: real time 62.2506 eigenvalue-minimisations : 5885 total energy-change (2. order) :-0.6339178E-08 (-0.1686185E-09) number of electron 511.9999979 magnetization augmentation part -7.8836411 magnetization Broyden mixing: rms(total) = 0.72909E-05 rms(broyden)= 0.72897E-05 rms(prec ) = 0.82945E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4831 2.8224 2.6497 2.5313 1.7560 1.7560 1.0521 1.0521 1.2447 1.0112 1.0112 1.1130 0.9034 0.9034 0.9569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.80836454 -Hartree energ DENC = -2057.57485435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.06752405 PAW double counting = 65885.18621462 -64806.97555554 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.74116190 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.82407633 eV energy without entropy = -963.82407633 energy(sigma->0) = -963.82407633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- POTLOK: cpu time 0.1549: real time 0.1548 SETDIJ: cpu time 0.0789: real time 0.0789 EDDAV: cpu time 57.9249: real time 58.0039 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 2.3648: real time 2.3673 MIXING: cpu time 0.0881: real time 0.0880 -------------------------------------------- LOOP: cpu time 60.6170: real time 60.6984 eigenvalue-minimisations : 5672 total energy-change (2. order) : 0.3432660E-08 (-0.2349448E-10) number of electron 511.9999979 magnetization augmentation part -7.8836413 magnetization Broyden mixing: rms(total) = 0.37371E-05 rms(broyden)= 0.37370E-05 rms(prec ) = 0.43450E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4460 2.8159 2.5011 2.5011 1.7248 1.7248 1.2849 1.2849 1.0180 1.0180 1.1329 1.1329 0.9354 0.8959 0.8959 0.8234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.80836454 -Hartree energ DENC = -2057.57508653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.06754407 PAW double counting = 65885.17738108 -64806.96672155 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.74137361 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.82407633 eV energy without entropy = -963.82407633 energy(sigma->0) = -963.82407633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- POTLOK: cpu time 0.1441: real time 0.1442 SETDIJ: cpu time 0.0805: real time 0.0807 EDDAV: cpu time 57.4873: real time 57.5421 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 2.3603: real time 2.3639 MIXING: cpu time 0.0742: real time 0.0744 -------------------------------------------- LOOP: cpu time 60.1519: real time 60.2109 eigenvalue-minimisations : 5613 total energy-change (2. order) : 0.4623644E-08 (-0.2238796E-10) number of electron 511.9999979 magnetization augmentation part -7.8836428 magnetization Broyden mixing: rms(total) = 0.10887E-05 rms(broyden)= 0.10884E-05 rms(prec ) = 0.11638E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4025 2.9140 2.4789 2.4789 1.6955 1.6955 1.3553 1.3553 1.0145 1.0145 0.9462 0.9462 1.0367 1.0367 0.9559 0.7577 0.7577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.80836454 -Hartree energ DENC = -2057.57524839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.06755668 PAW double counting = 65885.18544683 -64806.97478683 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.74152239 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.82407633 eV energy without entropy = -963.82407633 energy(sigma->0) = -963.82407633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- POTLOK: cpu time 0.1462: real time 0.1463 SETDIJ: cpu time 0.0796: real time 0.0797 EDDAV: cpu time 56.8259: real time 56.8885 DOS: cpu time 0.0056: real time 0.0055 -------------------------------------------- LOOP: cpu time 57.0573: real time 57.1199 eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.5729817E-10 (-0.6275192E-11) number of electron 511.9999979 magnetization augmentation part -7.8836428 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18160.80836454 -Hartree energ DENC = -2057.57524745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.06755678 PAW double counting = 65885.18735631 -64806.97669630 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.74152133 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.82407633 eV energy without entropy = -963.82407633 energy(sigma->0) = -963.82407633 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.6991 (the norm of the test charge is 1.0000) 1 -80.5147 2 -80.5146 3 -80.4782 4 -80.4782 5 -80.5147 6 -80.5147 7 -80.4783 8 -80.4783 9 -80.5146 10 -80.5146 11 -80.4782 12 -80.4782 13 -80.5146 14 -80.5146 15 -80.4782 16 -80.4782 17 -80.5147 18 -80.5146 19 -80.4782 20 -80.4782 21 -80.5147 22 -80.5147 23 -80.4783 24 -80.4783 25 -80.5146 26 -80.5146 27 -80.4782 28 -80.4782 29 -80.5146 30 -80.5146 31 -80.4782 32 -80.4782 33 -80.5147 34 -80.5146 35 -80.4782 36 -80.4782 37 -80.5147 38 -80.5147 39 -80.4783 40 -80.4783 41 -80.5146 42 -80.5146 43 -80.4782 44 -80.4782 45 -80.5146 46 -80.5146 47 -80.4782 48 -80.4782 49 -80.5147 50 -80.5146 51 -80.4782 52 -80.4782 53 -80.5147 54 -80.5147 55 -80.4783 56 -80.4783 57 -80.5146 58 -80.5146 59 -80.4782 60 -80.4782 61 -80.5146 62 -80.5146 63 -80.4782 64 -80.4782 65 -44.9045 66 -44.9045 67 -44.9608 68 -44.9609 69 -44.9045 70 -44.9045 71 -44.9609 72 -44.9609 73 -44.9045 74 -44.9044 75 -44.9609 76 -44.9609 77 -44.9044 78 -44.9044 79 -44.9608 80 -44.9608 81 -44.9045 82 -44.9045 83 -44.9608 84 -44.9609 85 -44.9045 86 -44.9045 87 -44.9609 88 -44.9609 89 -44.9045 90 -44.9044 91 -44.9609 92 -44.9609 93 -44.9044 94 -44.9044 95 -44.9608 96 -44.9608 97 -44.9045 98 -44.9045 99 -44.9608 100 -44.9609 101 -44.9045 102 -44.9045 103 -44.9609 104 -44.9609 105 -44.9045 106 -44.9044 107 -44.9609 108 -44.9609 109 -44.9044 110 -44.9044 111 -44.9608 112 -44.9608 113 -44.9045 114 -44.9045 115 -44.9608 116 -44.9609 117 -44.9045 118 -44.9045 119 -44.9609 120 -44.9609 121 -44.9045 122 -44.9044 123 -44.9609 124 -44.9609 125 -44.9044 126 -44.9044 127 -44.9608 128 -44.9608 E-fermi : 9.0203 XC(G=0): -11.3157 alpha+bet :-16.2924 Fermi energy: 9.0202993280 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -7.3370 2.00000 2 -6.5398 2.00000 3 -6.5398 2.00000 4 -6.2805 2.00000 5 -6.2805 2.00000 6 -6.1651 2.00000 7 -6.1278 2.00000 8 -5.5237 2.00000 9 -5.5237 2.00000 10 -5.5237 2.00000 11 -5.5237 2.00000 12 -5.3995 2.00000 13 -5.3995 2.00000 14 -5.3575 2.00000 15 -5.3575 2.00000 16 -5.1540 2.00000 17 -5.1540 2.00000 18 -5.1096 2.00000 19 -5.1096 2.00000 20 -4.4500 2.00000 21 -4.4500 2.00000 22 -4.4500 2.00000 23 -4.4500 2.00000 24 -4.3979 2.00000 25 -4.3979 2.00000 26 -4.3979 2.00000 27 -4.3979 2.00000 28 -4.3609 2.00000 29 -4.3609 2.00000 30 -3.9610 2.00000 31 -3.9610 2.00000 32 -3.9607 2.00000 33 -3.7659 2.00000 34 -3.4472 2.00000 35 -3.4472 2.00000 36 -3.4291 2.00000 37 -3.4290 2.00000 38 -3.4290 2.00000 39 -3.3817 2.00000 40 -3.3817 2.00000 41 -3.2971 2.00000 42 -3.2971 2.00000 43 -3.1788 2.00000 44 -3.1788 2.00000 45 -3.1786 2.00000 46 -3.1203 2.00000 47 -3.1203 2.00000 48 -2.9293 2.00000 49 -2.9292 2.00000 50 -2.9163 2.00000 51 -2.9163 2.00000 52 -2.7514 2.00000 53 -2.7514 2.00000 54 -2.4499 2.00000 55 -2.4499 2.00000 56 -2.4498 2.00000 57 -2.4498 2.00000 58 -2.4492 2.00000 59 -2.4492 2.00000 60 -2.4466 2.00000 61 -2.4461 2.00000 62 -2.4461 2.00000 63 -2.1380 2.00000 64 -2.1380 2.00000 65 -0.5799 2.00000 66 -0.3914 2.00000 67 -0.3914 2.00000 68 -0.3914 2.00000 69 -0.1069 2.00000 70 -0.1069 2.00000 71 -0.1064 2.00000 72 0.1215 2.00000 73 0.1215 2.00000 74 0.2466 2.00000 75 0.2466 2.00000 76 0.3226 2.00000 77 0.3226 2.00000 78 0.5396 2.00000 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0.004810 0.548390 10.80818 8.02311 1.87599 0.000000 -0.003607 0.481251 10.80818 8.02284 6.93089 -0.000000 0.003491 0.481217 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000001 0.001359 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -963.82407633 eV energy without entropy= -963.82407633 energy(sigma->0) = -963.82407633 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.2647: real time 0.2649 -------------------------------------------------------------------------------------------------------- stress matrix after NEB project (eV) -7.35072 0.00000 -0.00000 0.00000 -7.31225 -0.00166 -0.00000 -0.00166 17.86127 FORCES: max atom, RMS 0.548452 0.515488 FORCE total and by dimension 5.832078 0.548428 Stress total and by dimension 20.652531 17.861268 Linear response reoptimize wavefunctions Linear response G [H, r] |phi>, progress : Direction: 1 ----------------------------------------- Iteration 1( 1) --------------------------------------- HAMIL1: cpu time 581.5641: real time 582.5825 LRDIAG: cpu time 8.7495: real time 8.7550 LRDIIS: cpu time 108.1365: real time 108.2011 -------------------------------------------- LOOP: cpu time 698.4503: real time 699.5388 free energy TOTEN = -2798.11335199 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- HAMIL1: cpu time 586.2784: real time 587.3020 LRDIAG: cpu time 9.3459: real time 9.3564 LRDIIS: cpu time 64.0111: real time 64.0660 -------------------------------------------- LOOP: cpu time 659.6354: real time 660.7245 free energy TOTEN = -1860.00850009 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- HAMIL1: cpu time 857.1924: real time 860.2026 LRDIAG: cpu time 7.2808: real time 7.2834 LRDIIS: cpu time 66.3946: real time 66.4342 -------------------------------------------- LOOP: cpu time 930.8679: real time 933.9204 free energy TOTEN = -1864.48496234 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- LRDIAG: cpu time 7.2675: real time 7.2695 LRDIIS: cpu time 72.4036: real time 72.4372 -------------------------------------------- LOOP: cpu time 79.6709: real time 79.7064 free energy TOTEN = -1864.68283708 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- LRDIAG: cpu time 7.5695: real time 7.5712 LRDIIS: cpu time 74.8476: real time 74.8798 -------------------------------------------- LOOP: cpu time 82.4173: real time 82.4510 free energy TOTEN = -1864.65188062 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- LRDIAG: cpu time 7.6023: real time 7.6042 LRDIIS: cpu time 79.5572: real time 79.6031 -------------------------------------------- LOOP: cpu time 87.1594: real time 87.2072 free energy TOTEN = -1864.65811780 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- LRDIAG: cpu time 7.6130: real time 7.6156 LRDIIS: cpu time 85.5486: real time 85.5867 -------------------------------------------- LOOP: cpu time 93.1617: real time 93.2024 free energy TOTEN = -1864.63385868 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- LRDIAG: cpu time 7.5380: real time 7.5399 LRDIIS: cpu time 90.1645: real time 90.2137 -------------------------------------------- LOOP: cpu time 97.7024: real time 97.7535 free energy TOTEN = -1864.65679986 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- LRDIAG: cpu time 6.5020: real time 6.5048 LRDIIS: cpu time 93.8694: real time 93.9169 -------------------------------------------- LOOP: cpu time 100.3714: real time 100.4217 free energy TOTEN = -1864.64018442 eV --------------------------------------------------- ------------------------ aborting loop because EDIFF is reached ---------------------------------------- -------------------------------------------------------------------------------------------------------- Linear response G [H, r] |phi>, progress : Direction: 2 ----------------------------------------- Iteration 2( 1) --------------------------------------- HAMIL1: cpu time 586.2112: real time 586.9979 LRDIAG: cpu time 9.1778: real time 9.1820 LRDIIS: cpu time 110.2354: real time 110.3144 -------------------------------------------- LOOP: cpu time 705.6245: real time 706.4945 free energy TOTEN = -2786.33768786 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- HAMIL1: cpu time 609.0117: real time 609.8954 LRDIAG: cpu time 9.8906: real time 9.8985 LRDIIS: cpu time 66.4094: real time 66.4641 -------------------------------------------- LOOP: cpu time 685.3118: real time 686.2580 free energy TOTEN = -1861.53417092 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- HAMIL1: cpu time 616.4794: real time 617.4345 LRDIAG: cpu time 7.7399: real time 7.7454 LRDIIS: cpu time 68.8206: real time 68.8840 -------------------------------------------- LOOP: cpu time 693.0400: real time 694.0640 free energy TOTEN = -1865.76815950 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- LRDIAG: cpu time 7.4214: real time 7.4285 LRDIIS: cpu time 73.3889: real time 73.4731 -------------------------------------------- LOOP: cpu time 80.8101: real time 80.9014 free energy TOTEN = -1865.96613250 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- LRDIAG: cpu time 8.2362: real time 8.2410 LRDIIS: cpu time 73.9288: real time 74.0173 -------------------------------------------- LOOP: cpu time 82.1650: real time 82.2583 free energy TOTEN = -1865.96685327 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- LRDIAG: cpu time 6.6774: real time 6.6863 LRDIIS: cpu time 79.6562: real time 79.7501 -------------------------------------------- LOOP: cpu time 86.3336: real time 86.4364 free energy TOTEN = -1865.96073732 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 7) --------------------------------------- LRDIAG: cpu time 7.2642: real time 7.2685 LRDIIS: cpu time 86.3642: real time 86.4734 -------------------------------------------- LOOP: cpu time 93.6284: real time 93.7419 free energy TOTEN = -1865.96151233 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 8) --------------------------------------- LRDIAG: cpu time 7.3967: real time 7.4070 LRDIIS: cpu time 91.9869: real time 92.1343 -------------------------------------------- LOOP: cpu time 99.3835: real time 99.5412 free energy TOTEN = -1865.96182802 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 9) --------------------------------------- LRDIAG: cpu time 7.6023: real time 7.6117 LRDIIS: cpu time 95.7985: real time 95.9143 -------------------------------------------- LOOP: cpu time 103.4009: real time 103.5261 free energy TOTEN = -1865.96002766 eV --------------------------------------------------- ------------------------ aborting loop because EDIFF is reached ---------------------------------------- -------------------------------------------------------------------------------------------------------- Linear response G [H, r] |phi>, progress : Direction: 3 ----------------------------------------- Iteration 3( 1) --------------------------------------- HAMIL1: cpu time 599.5064: real time 600.7701 LRDIAG: cpu time 8.9953: real time 9.0011 LRDIIS: cpu time 112.9114: real time 112.9845 -------------------------------------------- LOOP: cpu time 721.4132: real time 722.7558 free energy TOTEN = -2791.49359849 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- HAMIL1: cpu time 605.1104: real time 606.4045 LRDIAG: cpu time 9.0240: real time 9.0408 LRDIIS: cpu time 64.9708: real time 65.0552 -------------------------------------------- LOOP: cpu time 679.1051: real time 680.5004 free energy TOTEN = -1869.30266951 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- HAMIL1: cpu time 582.0037: real time 583.1321 LRDIAG: cpu time 6.5513: real time 6.5666 LRDIIS: cpu time 66.3833: real time 66.4407 -------------------------------------------- LOOP: cpu time 654.9385: real time 656.1396 free energy TOTEN = -1872.47519874 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- LRDIAG: cpu time 6.9844: real time 6.9887 LRDIIS: cpu time 73.3069: real time 73.3466 -------------------------------------------- LOOP: cpu time 80.2911: real time 80.3352 free energy TOTEN = -1872.27534492 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- LRDIAG: cpu time 7.5950: real time 7.5994 LRDIIS: cpu time 75.1616: real time 75.1948 -------------------------------------------- LOOP: cpu time 82.7565: real time 82.7940 free energy TOTEN = -1872.24617336 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 6) --------------------------------------- LRDIAG: cpu time 7.0847: real time 7.0871 LRDIIS: cpu time 78.8912: real time 78.9482 -------------------------------------------- LOOP: cpu time 85.9760: real time 86.0354 free energy TOTEN = -1872.26808319 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 7) --------------------------------------- LRDIAG: cpu time 7.6596: real time 7.6622 LRDIIS: cpu time 84.9140: real time 84.9626 -------------------------------------------- LOOP: cpu time 92.5736: real time 92.6247 free energy TOTEN = -1872.29465491 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 8) --------------------------------------- LRDIAG: cpu time 7.3385: real time 7.3400 LRDIIS: cpu time 90.1663: real time 90.2351 -------------------------------------------- LOOP: cpu time 97.5049: real time 97.5751 free energy TOTEN = -1872.29246797 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 9) --------------------------------------- LRDIAG: cpu time 7.6757: real time 7.6775 LRDIIS: cpu time 93.8524: real time 93.9222 -------------------------------------------- LOOP: cpu time 101.5279: real time 101.5996 free energy TOTEN = -1872.28567767 eV --------------------------------------------------- ------------------------ aborting loop because EDIFF is reached ---------------------------------------- -------------------------------------------------------------------------------------------------------- Linear response to external field (no local field effect), progress : Direction: 1 ----------------------------------------- Iteration 1( 1) --------------------------------------- POT+DIJ: cpu time 4.8284: real time 4.8368 HAMIL1: cpu time 24.9832: real time 25.0002 LRDIAG: cpu time 8.3692: real time 8.3765 LRDIIS: cpu time 80.8847: real time 80.9280 LRDIAG: cpu time 9.9795: real time 9.9876 -------------------------------------------- LOOP: cpu time 129.0452: real time 129.1294 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 = -22.56393753 --------------------------------------------------- free energy TOTEN = -22.56393753 eV energy without entropy = -22.56393753 ----------------------------------------- Iteration 1( 2) --------------------------------------- POT+DIJ: cpu time 4.2576: real time 4.2655 HAMIL1: cpu time 26.0751: real time 26.0967 LRDIAG: cpu time 8.1951: real time 8.2037 LRDIIS: cpu time 68.9160: real time 68.9717 LRDIAG: cpu time 9.2636: real time 9.2715 -------------------------------------------- LOOP: cpu time 116.7077: real time 116.8094 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 = -23.16140744 --------------------------------------------------- free energy TOTEN = -23.16140744 eV energy without entropy = -23.16140744 ----------------------------------------- Iteration 1( 3) --------------------------------------- POT+DIJ: cpu time 4.6369: real time 4.6457 HAMIL1: cpu time 26.1105: real time 26.1389 LRDIAG: cpu time 8.0798: real time 8.0888 LRDIIS: cpu time 69.9575: real time 70.0424 LRDIAG: cpu time 7.3021: real time 7.3051 -------------------------------------------- LOOP: cpu time 116.0870: real time 116.2210 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 = -23.17073586 --------------------------------------------------- free energy TOTEN = -23.17073586 eV energy without entropy = -23.17073586 ----------------------------------------- Iteration 1( 4) --------------------------------------- POT+DIJ: cpu time 5.5349: real time 5.5407 HAMIL1: cpu time 26.1677: real time 26.1809 LRDIAG: cpu time 7.3083: real time 7.3124 LRDIIS: cpu time 71.9226: real time 71.9606 LRDIAG: cpu time 7.6611: real time 7.6628 -------------------------------------------- LOOP: cpu time 118.5950: real time 118.6577 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 = -23.17114662 --------------------------------------------------- free energy TOTEN = -23.17114662 eV energy without entropy = -23.17114662 ----------------------------------------- Iteration 1( 5) --------------------------------------- POT+DIJ: cpu time 4.6460: real time 4.6543 HAMIL1: cpu time 25.6172: real time 25.6266 LRDIAG: cpu time 7.3252: real time 7.3305 LRDIIS: cpu time 72.4620: real time 72.5391 LRDIAG: cpu time 7.7824: real time 7.7884 -------------------------------------------- LOOP: cpu time 117.8330: real time 117.9392 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 = -23.17117527 --------------------------------------------------- free energy TOTEN = -23.17117527 eV energy without entropy = -23.17117527 ----------------------------------------- Iteration 1( 6) --------------------------------------- POT+DIJ: cpu time 4.5844: real time 4.5928 HAMIL1: cpu time 26.1658: real time 26.1876 LRDIAG: cpu time 7.3481: real time 7.3526 LRDIIS: cpu time 75.4141: real time 75.4650 LRDIAG: cpu time 8.0004: real time 8.0042 -------------------------------------------- LOOP: cpu time 121.5131: real time 121.6025 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 = -23.17117706 --------------------------------------------------- free energy TOTEN = -23.17117706 eV energy without entropy = -23.17117706 ----------------------------------------- Iteration 1( 7) --------------------------------------- POT+DIJ: cpu time 4.6903: real time 4.6976 HAMIL1: cpu time 26.9827: real time 27.0025 LRDIAG: cpu time 7.3160: real time 7.3208 LRDIIS: cpu time 78.2675: real time 78.3740 LRDIAG: cpu time 7.5669: real time 7.5684 -------------------------------------------- LOOP: cpu time 124.8236: real time 124.9634 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 = -23.17117774 --------------------------------------------------- free energy TOTEN = -23.17117774 eV energy without entropy = -23.17117774 ----------------------------------------- Iteration 1( 8) --------------------------------------- POT+DIJ: cpu time 6.0627: real time 6.0672 HAMIL1: cpu time 26.2439: real time 26.2578 LRDIAG: cpu time 7.2053: real time 7.2085 LRDIIS: cpu time 79.5596: real time 79.6169 LRDIAG: cpu time 7.3313: real time 7.3346 -------------------------------------------- LOOP: cpu time 126.4031: real time 126.4853 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 = -23.17117875 --------------------------------------------------- free energy TOTEN = -23.17117875 eV energy without entropy = -23.17117875 ----------------------------------------- Iteration 1( 9) --------------------------------------- POT+DIJ: cpu time 4.3931: real time 4.3999 HAMIL1: cpu time 25.9090: real time 25.9237 LRDIAG: cpu time 7.1592: real time 7.1641 LRDIIS: cpu time 80.8026: real time 80.8823 LRDIAG: cpu time 7.4182: real time 7.4209 -------------------------------------------- LOOP: cpu time 125.6824: real time 125.7912 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 = -23.17117916 --------------------------------------------------- free energy TOTEN = -23.17117916 eV energy without entropy = -23.17117916 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 1 : 46.340 0.000 -0.000 dielectric tensor component 1 : 7.277 0.000 -0.000 -------------------------------------------------------------------------------------------------------- Linear response to external field (no local field effect), progress : Direction: 2 ----------------------------------------- Iteration 2( 1) --------------------------------------- POT+DIJ: cpu time 4.7097: real time 4.7141 HAMIL1: cpu time 26.2279: real time 26.2495 LRDIAG: cpu time 8.3072: real time 8.3107 LRDIIS: cpu time 81.2549: real time 81.3164 LRDIAG: cpu time 10.3902: real time 10.3971 -------------------------------------------- LOOP: cpu time 130.8902: real time 130.9882 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 = -22.55473975 --------------------------------------------------- free energy TOTEN = -22.55473975 eV energy without entropy = -22.55473975 ----------------------------------------- Iteration 2( 2) --------------------------------------- POT+DIJ: cpu time 4.5830: real time 4.5890 HAMIL1: cpu time 25.3902: real time 25.4069 LRDIAG: cpu time 7.7069: real time 7.7128 LRDIIS: cpu time 69.6458: real time 69.6888 LRDIAG: cpu time 9.9470: real time 9.9490 -------------------------------------------- LOOP: cpu time 117.2731: real time 117.3466 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 = -23.14628729 --------------------------------------------------- free energy TOTEN = -23.14628729 eV energy without entropy = -23.14628729 ----------------------------------------- Iteration 2( 3) --------------------------------------- POT+DIJ: cpu time 5.1366: real time 5.1422 HAMIL1: cpu time 26.3644: real time 26.3744 LRDIAG: cpu time 7.3593: real time 7.3655 LRDIIS: cpu time 70.4941: real time 70.5553 LRDIAG: cpu time 8.1143: real time 8.1193 -------------------------------------------- LOOP: cpu time 117.4687: real time 117.5568 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 = -23.15549289 --------------------------------------------------- free energy TOTEN = -23.15549289 eV energy without entropy = -23.15549289 ----------------------------------------- Iteration 2( 4) --------------------------------------- POT+DIJ: cpu time 5.0434: real time 5.0486 HAMIL1: cpu time 26.3038: real time 26.3256 LRDIAG: cpu time 7.5673: real time 7.5764 LRDIIS: cpu time 70.9657: real time 71.0434 LRDIAG: cpu time 6.8905: real time 6.8950 -------------------------------------------- LOOP: cpu time 116.7710: real time 116.8894 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 = -23.15589711 --------------------------------------------------- free energy TOTEN = -23.15589711 eV energy without entropy = -23.15589711 ----------------------------------------- Iteration 2( 5) --------------------------------------- POT+DIJ: cpu time 4.7221: real time 4.7300 HAMIL1: cpu time 27.2600: real time 27.2926 LRDIAG: cpu time 8.6876: real time 8.7005 LRDIIS: cpu time 73.2906: real time 73.3634 LRDIAG: cpu time 7.2141: real time 7.2214 -------------------------------------------- LOOP: cpu time 121.1749: real time 121.3083 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 = -23.15592606 --------------------------------------------------- free energy TOTEN = -23.15592606 eV energy without entropy = -23.15592606 ----------------------------------------- Iteration 2( 6) --------------------------------------- POT+DIJ: cpu time 4.5417: real time 4.5526 HAMIL1: cpu time 26.2228: real time 26.2546 LRDIAG: cpu time 7.1414: real time 7.1461 LRDIIS: cpu time 83.3798: real time 83.8731 LRDIAG: cpu time 6.5213: real time 6.5627 -------------------------------------------- LOOP: cpu time 127.8072: real time 128.3893 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 = -23.15592802 --------------------------------------------------- free energy TOTEN = -23.15592802 eV energy without entropy = -23.15592802 ----------------------------------------- Iteration 2( 7) --------------------------------------- POT+DIJ: cpu time 6.7866: real time 6.8162 HAMIL1: cpu time 25.8391: real time 25.8725 LRDIAG: cpu time 7.5444: real time 7.5517 LRDIIS: cpu time 79.2531: real time 79.3747 LRDIAG: cpu time 7.4387: real time 7.4465 -------------------------------------------- LOOP: cpu time 126.8621: real time 127.0619 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 = -23.15592823 --------------------------------------------------- free energy TOTEN = -23.15592823 eV energy without entropy = -23.15592823 ----------------------------------------- Iteration 2( 8) --------------------------------------- POT+DIJ: cpu time 5.1019: real time 5.1162 HAMIL1: cpu time 26.7273: real time 26.7572 LRDIAG: cpu time 7.9680: real time 7.9732 LRDIIS: cpu time 80.6933: real time 80.7943 LRDIAG: cpu time 6.3844: real time 6.3874 -------------------------------------------- LOOP: cpu time 126.8752: real time 127.0283 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 = -23.15592874 --------------------------------------------------- free energy TOTEN = -23.15592874 eV energy without entropy = -23.15592874 ----------------------------------------- Iteration 2( 9) --------------------------------------- POT+DIJ: cpu time 5.1327: real time 5.1453 HAMIL1: cpu time 26.7058: real time 26.7497 LRDIAG: cpu time 7.7650: real time 7.7751 LRDIIS: cpu time 82.0910: real time 82.1954 LRDIAG: cpu time 7.6236: real time 7.6271 -------------------------------------------- LOOP: cpu time 129.3184: real time 129.4929 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 = -23.15592929 --------------------------------------------------- free energy TOTEN = -23.15592929 eV energy without entropy = -23.15592929 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 2 : 0.000 46.311 -0.000 dielectric tensor component 2 : 0.000 7.273 -0.000 -------------------------------------------------------------------------------------------------------- Linear response to external field (no local field effect), progress : Direction: 3 ----------------------------------------- Iteration 3( 1) --------------------------------------- POT+DIJ: cpu time 5.2106: real time 5.2164 HAMIL1: cpu time 25.9778: real time 26.0056 LRDIAG: cpu time 7.3970: real time 7.4076 LRDIIS: cpu time 81.7340: real time 81.8529 LRDIAG: cpu time 9.7588: real time 9.7649 -------------------------------------------- LOOP: cpu time 130.0784: real time 130.2476 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 = -23.24522457 --------------------------------------------------- free energy TOTEN = -23.24522457 eV energy without entropy = -23.24522457 ----------------------------------------- Iteration 3( 2) --------------------------------------- POT+DIJ: cpu time 5.3932: real time 5.4007 HAMIL1: cpu time 26.9839: real time 26.9864 LRDIAG: cpu time 7.7795: real time 7.7815 LRDIIS: cpu time 69.0915: real time 69.1016 LRDIAG: cpu time 9.6450: real time 9.6475 -------------------------------------------- LOOP: cpu time 118.8934: real time 118.9180 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 = -23.95363804 --------------------------------------------------- free energy TOTEN = -23.95363804 eV energy without entropy = -23.95363804 ----------------------------------------- Iteration 3( 3) --------------------------------------- POT+DIJ: cpu time 5.1192: real time 5.1284 HAMIL1: cpu time 26.4745: real time 26.4774 LRDIAG: cpu time 6.6962: real time 6.6976 LRDIIS: cpu time 70.5453: real time 70.5577 LRDIAG: cpu time 7.5984: real time 7.5965 -------------------------------------------- LOOP: cpu time 116.4338: real time 116.4577 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 = -23.96449407 --------------------------------------------------- free energy TOTEN = -23.96449407 eV energy without entropy = -23.96449407 ----------------------------------------- Iteration 3( 4) --------------------------------------- POT+DIJ: cpu time 4.2689: real time 4.2732 HAMIL1: cpu time 26.6115: real time 26.6172 LRDIAG: cpu time 7.5735: real time 7.5772 LRDIIS: cpu time 71.9004: real time 71.9086 LRDIAG: cpu time 7.6175: real time 7.6182 -------------------------------------------- LOOP: cpu time 117.9722: real time 117.9947 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 = -23.96489877 --------------------------------------------------- free energy TOTEN = -23.96489877 eV energy without entropy = -23.96489877 ----------------------------------------- Iteration 3( 5) --------------------------------------- POT+DIJ: cpu time 4.3323: real time 4.3388 HAMIL1: cpu time 26.6301: real time 26.6404 LRDIAG: cpu time 7.6905: real time 7.6926 LRDIIS: cpu time 73.4856: real time 73.5100 LRDIAG: cpu time 7.3164: real time 7.3145 -------------------------------------------- LOOP: cpu time 119.4550: real time 119.4965 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 = -23.96492635 --------------------------------------------------- free energy TOTEN = -23.96492635 eV energy without entropy = -23.96492635 ----------------------------------------- Iteration 3( 6) --------------------------------------- POT+DIJ: cpu time 4.3032: real time 4.3074 HAMIL1: cpu time 25.6300: real time 25.6275 LRDIAG: cpu time 8.2661: real time 8.2666 LRDIIS: cpu time 76.1768: real time 76.1810 LRDIAG: cpu time 8.3853: real time 8.3821 -------------------------------------------- LOOP: cpu time 122.7616: real time 122.7649 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 = -23.96492796 --------------------------------------------------- free energy TOTEN = -23.96492796 eV energy without entropy = -23.96492796 ----------------------------------------- Iteration 3( 7) --------------------------------------- POT+DIJ: cpu time 4.4676: real time 4.4727 HAMIL1: cpu time 25.6971: real time 25.6923 LRDIAG: cpu time 8.9738: real time 8.9701 LRDIIS: cpu time 76.7698: real time 76.7309 LRDIAG: cpu time 8.5912: real time 8.5843 -------------------------------------------- LOOP: cpu time 124.4999: real time 124.4506 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 = -23.96493084 --------------------------------------------------- free energy TOTEN = -23.96493084 eV energy without entropy = -23.96493084 ----------------------------------------- Iteration 3( 8) --------------------------------------- POT+DIJ: cpu time 4.7060: real time 4.7094 HAMIL1: cpu time 26.0610: real time 26.0534 LRDIAG: cpu time 7.0995: real time 7.0953 LRDIIS: cpu time 78.2076: real time 78.2007 LRDIAG: cpu time 7.5613: real time 7.5602 -------------------------------------------- LOOP: cpu time 123.6356: real time 123.6191 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 = -23.96493203 --------------------------------------------------- free energy TOTEN = -23.96493203 eV energy without entropy = -23.96493203 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.000 47.928 dielectric tensor component 3 : -0.000 -0.000 7.492 -------------------------------------------------------------------------------------------------------- HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects) ------------------------------------------------------ 7.277177 0.000025 -0.000043 0.000033 7.273198 -0.000019 -0.000036 -0.000003 7.492276 ------------------------------------------------------ -------------------------------------------------------------------------------------------------------- Linear response to external field, progress : Direction: 1 ----------------------------------------- Iteration 1( 1) --------------------------------------- POT+DIJ: cpu time 4.5753: real time 4.5828 HAMIL1: cpu time 24.8189: real time 24.8101 LRDIAG: cpu time 8.0016: real time 8.0035 LRDIIS: cpu time 80.4886: real time 80.4553 LRDIAG: cpu time 10.0447: real time 10.0460 -------------------------------------------- LOOP: cpu time 127.9295: real time 127.8981 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 = -22.56393753 --------------------------------------------------- free energy TOTEN = -22.56393753 eV energy without entropy = -22.56393753 ----------------------------------------- Iteration 1( 2) --------------------------------------- POT+DIJ: cpu time 4.5127: real time 4.5157 HAMIL1: cpu time 25.7527: real time 25.7387 LRDIAG: cpu time 7.2138: real time 7.2113 LRDIIS: cpu time 69.7319: real time 69.6996 LRDIAG: cpu time 9.4904: real time 9.4889 MIXING: cpu time 0.1018: real time 0.1019 -------------------------------------------- LOOP: cpu time 124.0086: real time 123.9598 Broyden mixing: rms(total) = 0.69740E+00 rms(broyden)= 0.69728E+00 rms(prec ) = 0.82187E+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 = -23.16140744 --------------------------------------------------- free energy TOTEN = -23.16140744 eV energy without entropy = -23.16140744 ----------------------------------------- Iteration 1( 3) --------------------------------------- POT+DIJ: cpu time 4.1666: real time 4.1690 HAMIL1: cpu time 25.8187: real time 25.8119 LRDIAG: cpu time 7.1757: real time 7.1766 LRDIIS: cpu time 70.3536: real time 70.4067 LRDIAG: cpu time 8.2639: real time 8.2670 MIXING: cpu time 0.0727: real time 0.0728 -------------------------------------------- LOOP: cpu time 122.8028: real time 122.8600 Broyden mixing: rms(total) = 0.41210E+00 rms(broyden)= 0.41209E+00 rms(prec ) = 0.47942E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3618 2.3618 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.43979834 -V(xc)+E(xc) XCENC = 0.25423847 PAW double counting = 1.92530749 -1.92310026 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.33096183 --------------------------------------------------- free energy TOTEN = -22.51431446 eV energy without entropy = -22.51431446 ----------------------------------------- Iteration 1( 4) --------------------------------------- POT+DIJ: cpu time 4.5515: real time 4.5593 HAMIL1: cpu time 26.0919: real time 26.1087 LRDIAG: cpu time 7.5678: real time 7.5727 LRDIIS: cpu time 70.1386: real time 70.1948 LRDIAG: cpu time 7.2308: real time 7.2361 MIXING: cpu time 0.0799: real time 0.0801 -------------------------------------------- LOOP: cpu time 121.7767: real time 121.8744 Broyden mixing: rms(total) = 0.63938E-01 rms(broyden)= 0.63936E-01 rms(prec ) = 0.72656E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.2205 2.0608 2.3801 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.34390943 -V(xc)+E(xc) XCENC = 1.43071162 PAW double counting = 10.32454820 -10.31092817 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52510987 --------------------------------------------------- free energy TOTEN = -22.42468765 eV energy without entropy = -22.42468765 ----------------------------------------- Iteration 1( 5) --------------------------------------- POT+DIJ: cpu time 5.3195: real time 5.3287 HAMIL1: cpu time 26.7872: real time 26.8053 LRDIAG: cpu time 7.0160: real time 7.0181 LRDIIS: cpu time 69.7058: real time 69.7366 LRDIAG: cpu time 7.3201: real time 7.3228 MIXING: cpu time 0.0493: real time 0.0494 -------------------------------------------- LOOP: cpu time 122.3364: real time 122.4032 Broyden mixing: rms(total) = 0.75823E-02 rms(broyden)= 0.75813E-02 rms(prec ) = 0.82891E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0192 1.4898 2.4726 2.0953 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41904074 -V(xc)+E(xc) XCENC = 1.56152803 PAW double counting = 10.23379908 -10.21801226 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.61879300 --------------------------------------------------- free energy TOTEN = -22.46051888 eV energy without entropy = -22.46051888 ----------------------------------------- Iteration 1( 6) --------------------------------------- POT+DIJ: cpu time 3.8737: real time 3.8812 HAMIL1: cpu time 25.9864: real time 26.0141 LRDIAG: cpu time 7.9202: real time 7.9284 LRDIIS: cpu time 73.5160: real time 73.5669 LRDIAG: cpu time 7.5253: real time 7.5278 MIXING: cpu time 0.0752: real time 0.0755 -------------------------------------------- LOOP: cpu time 125.3610: real time 125.4622 Broyden mixing: rms(total) = 0.36810E-02 rms(broyden)= 0.36808E-02 rms(prec ) = 0.39559E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1187 1.0558 3.0448 1.8685 2.5055 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43174983 -V(xc)+E(xc) XCENC = 1.57534437 PAW double counting = 10.03957030 -10.02382160 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.62493372 --------------------------------------------------- free energy TOTEN = -22.46559047 eV energy without entropy = -22.46559047 ----------------------------------------- Iteration 1( 7) --------------------------------------- POT+DIJ: cpu time 4.7514: real time 4.7594 HAMIL1: cpu time 26.0215: real time 26.0409 LRDIAG: cpu time 7.3883: real time 7.3929 LRDIIS: cpu time 73.2514: real time 73.2870 LRDIAG: cpu time 7.3735: real time 7.3752 MIXING: cpu time 0.0746: real time 0.0747 -------------------------------------------- LOOP: cpu time 125.3103: real time 125.3819 Broyden mixing: rms(total) = 0.75950E-03 rms(broyden)= 0.75939E-03 rms(prec ) = 0.89390E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8676 2.8469 2.4405 1.9730 1.1566 0.9208 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43502615 -V(xc)+E(xc) XCENC = 1.58170730 PAW double counting = 9.84457690 -9.82892283 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.63136249 --------------------------------------------------- free energy TOTEN = -22.46902728 eV energy without entropy = -22.46902728 ----------------------------------------- Iteration 1( 8) --------------------------------------- POT+DIJ: cpu time 4.8539: real time 4.8652 HAMIL1: cpu time 26.3171: real time 26.3324 LRDIAG: cpu time 7.0002: real time 7.0064 LRDIIS: cpu time 75.4285: real time 75.4997 LRDIAG: cpu time 7.3496: real time 7.3539 MIXING: cpu time 0.0220: real time 0.0220 -------------------------------------------- LOOP: cpu time 127.3406: real time 127.4581 Broyden mixing: rms(total) = 0.19902E-03 rms(broyden)= 0.19898E-03 rms(prec ) = 0.23275E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8900 2.9075 2.4560 2.0111 2.0111 0.9772 0.9772 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43767954 -V(xc)+E(xc) XCENC = 1.58242033 PAW double counting = 9.86927720 -9.85361411 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.62927489 --------------------------------------------------- free energy TOTEN = -22.46887102 eV energy without entropy = -22.46887102 ----------------------------------------- Iteration 1( 9) --------------------------------------- POT+DIJ: cpu time 4.3076: real time 4.3177 HAMIL1: cpu time 26.3617: real time 26.3833 LRDIAG: cpu time 7.7655: real time 7.7707 LRDIIS: cpu time 76.7537: real time 76.8070 LRDIAG: cpu time 7.3563: real time 7.3579 MIXING: cpu time 0.0516: real time 0.0516 -------------------------------------------- LOOP: cpu time 127.6947: real time 127.7888 Broyden mixing: rms(total) = 0.41758E-04 rms(broyden)= 0.41747E-04 rms(prec ) = 0.47293E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8257 2.8883 2.5039 2.3240 1.9151 1.2017 1.0161 0.9310 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43725986 -V(xc)+E(xc) XCENC = 1.58238460 PAW double counting = 9.87144221 -9.85576903 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.62972751 --------------------------------------------------- free energy TOTEN = -22.46892959 eV energy without entropy = -22.46892959 ----------------------------------------- Iteration 1( 10) --------------------------------------- POT+DIJ: cpu time 4.6974: real time 4.7058 HAMIL1: cpu time 26.5931: real time 26.6213 LRDIAG: cpu time 7.9980: real time 8.0052 LRDIIS: cpu time 81.7688: real time 81.8574 LRDIAG: cpu time 7.4672: real time 7.4723 MIXING: cpu time 0.0727: real time 0.0729 -------------------------------------------- LOOP: cpu time 135.3046: real time 135.4504 Broyden mixing: rms(total) = 0.19184E-04 rms(broyden)= 0.19183E-04 rms(prec ) = 0.20686E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8812 2.9302 2.7084 2.4642 2.1531 1.8757 1.0097 0.9543 0.9543 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43726782 -V(xc)+E(xc) XCENC = 1.58236460 PAW double counting = 9.87148918 -9.85581669 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.62970339 --------------------------------------------------- free energy TOTEN = -22.46893413 eV energy without entropy = -22.46893413 ----------------------------------------- Iteration 1( 11) --------------------------------------- POT+DIJ: cpu time 5.0600: real time 5.0707 HAMIL1: cpu time 25.5001: real time 25.5209 LRDIAG: cpu time 7.5338: real time 7.5396 LRDIIS: cpu time 85.6795: real time 85.7364 LRDIAG: cpu time 7.6185: real time 7.6213 MIXING: cpu time 0.0619: real time 0.0619 -------------------------------------------- LOOP: cpu time 138.1526: real time 138.2531 Broyden mixing: rms(total) = 0.59973E-05 rms(broyden)= 0.59968E-05 rms(prec ) = 0.72185E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7842 2.9215 2.7407 2.4506 2.1521 1.9146 1.0335 1.0335 0.9497 0.8611 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43725309 -V(xc)+E(xc) XCENC = 1.58237043 PAW double counting = 9.87255939 -9.85688572 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.62972739 --------------------------------------------------- free energy TOTEN = -22.46893638 eV energy without entropy = -22.46893638 ----------------------------------------- Iteration 1( 12) --------------------------------------- POT+DIJ: cpu time 4.9821: real time 4.9913 HAMIL1: cpu time 26.2103: real time 26.2354 LRDIAG: cpu time 7.5210: real time 7.5269 LRDIIS: cpu time 89.7465: real time 89.8128 LRDIAG: cpu time 7.3886: real time 7.3835 MIXING: cpu time 0.0673: real time 0.0674 -------------------------------------------- LOOP: cpu time 142.9022: real time 143.0003 Broyden mixing: rms(total) = 0.13425E-05 rms(broyden)= 0.13421E-05 rms(prec ) = 0.14943E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7231 2.9277 2.7317 2.4446 2.1643 1.9066 1.2665 1.0780 0.9253 0.9253 0.8613 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43725984 -V(xc)+E(xc) XCENC = 1.58237030 PAW double counting = 9.87250161 -9.85682813 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.62972045 --------------------------------------------------- free energy TOTEN = -22.46893652 eV energy without entropy = -22.46893652 ----------------------------------------- Iteration 1( 13) --------------------------------------- POT+DIJ: cpu time 4.6477: real time 4.6503 HAMIL1: cpu time 25.9164: real time 25.9059 LRDIAG: cpu time 7.3181: real time 7.3155 LRDIIS: cpu time 92.9840: real time 92.9636 LRDIAG: cpu time 7.3178: real time 7.3152 MIXING: cpu time 0.0372: real time 0.0373 -------------------------------------------- LOOP: cpu time 144.8036: real time 144.7730 Broyden mixing: rms(total) = 0.94699E-06 rms(broyden)= 0.94681E-06 rms(prec ) = 0.10977E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6842 2.9424 2.7282 2.4514 2.1920 1.8503 1.7641 1.1004 0.9773 0.9773 0.9211 0.6221 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43726079 -V(xc)+E(xc) XCENC = 1.58237059 PAW double counting = 9.87249577 -9.85682236 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.62971975 --------------------------------------------------- free energy TOTEN = -22.46893654 eV energy without entropy = -22.46893654 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 1 : 44.536 0.000 -0.000 dielectric tensor component 1 : 7.033 0.000 -0.000 -------------------------------------------------------------------------------------------------------- FORLOC: cpu time 0.0387: real time 0.0390 FORNL : cpu time 33.7564: real time 33.7438 STRESS: cpu time 70.4684: real time 70.4804 FORCOR: cpu time 0.1425: real time 0.1425 OFIELD: cpu time 0.0134: real time 0.0134 FORLOC: cpu time 0.0375: real time 0.0378 FORNL : cpu time 35.4499: real time 35.4519 STRESS: cpu time 70.5859: real time 70.6291 FORCOR: cpu time 0.1425: real time 0.1425 OFIELD: cpu time 0.0069: real time 0.0069 FORNLD: cpu time 866.4180: real time 867.7659 PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst) ----------------------------------------------------------------------------- -0.00095 0.00023 50.27047 ( -0.00003 0.00001 1.98294) 0.00017 0.00113 0.00024 ( 0.00001 -0.00002 -0.00000) 50.27044 0.00027 0.00015 ( 1.98294 -0.00000 -0.00002) PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2) ----------------------------------------------------------------------------- -0.00001 0.00000 0.60292 0.00000 0.00001 0.00000 0.60292 0.00000 0.00000 POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic) ----------------------------------------------------------------------------------------- 1.54402 0.89138 2.53474 2.66940 -0.00009 -0.00006 ( 0.21287 4.00000) 1.54402 4.45728 7.58964 2.66934 0.00003 0.00002 ( 0.21287 4.00000) 0.00000 0.00011 0.00627 2.68049 0.00002 -0.00002 ( 0.21281 4.00000) 0.00000 10.69723 5.06117 2.68047 -0.00006 -0.00001 ( 0.21281 4.00000) 0.00000 3.56570 2.53474 2.66948 -0.00005 -0.00004 ( 0.21287 4.00000) 0.00000 1.78295 7.58964 2.66943 -0.00005 0.00005 ( 0.21287 4.00000) 1.54402 2.67440 0.00627 2.68055 0.00003 0.00004 ( 0.21281 4.00000) 1.54402 2.67425 5.06117 2.68062 -0.00002 0.00003 ( 0.21281 4.00000) 1.54402 6.24002 2.53474 2.66941 0.00005 0.00000 ( 0.21287 4.00000) 1.54402 9.80593 7.58964 2.66941 -0.00004 0.00000 ( 0.21287 4.00000) 0.00000 5.34872 0.00627 2.68056 -0.00003 0.00007 ( 0.21281 4.00000) 0.00000 5.34858 5.06117 2.68063 -0.00001 0.00006 ( 0.21281 4.00000) 0.00000 8.91435 2.53474 2.66940 0.00004 0.00005 ( 0.21287 4.00000) 0.00000 7.13160 7.58964 2.66937 0.00004 -0.00008 ( 0.21287 4.00000) 1.54402 8.02305 0.00627 2.68052 0.00003 0.00003 ( 0.21281 4.00000) 1.54402 8.02290 5.06117 2.68048 -0.00001 0.00001 ( 0.21281 4.00000) 4.63208 0.89138 2.53474 2.66940 -0.00001 0.00001 ( 0.21287 4.00000) 4.63208 4.45728 7.58964 2.66943 -0.00000 -0.00002 ( 0.21287 4.00000) 3.08805 0.00011 0.00627 2.68050 0.00006 0.00002 ( 0.21281 4.00000) 3.08805 10.69723 5.06117 2.68062 -0.00000 0.00004 ( 0.21281 4.00000) 3.08805 3.56570 2.53474 2.66944 0.00003 0.00000 ( 0.21287 4.00000) 3.08805 1.78295 7.58964 2.66940 -0.00003 -0.00004 ( 0.21287 4.00000) 4.63208 2.67440 0.00627 2.68053 -0.00001 -0.00002 ( 0.21281 4.00000) 4.63208 2.67425 5.06117 2.68046 0.00004 0.00001 ( 0.21281 4.00000) 4.63208 6.24002 2.53474 2.66935 -0.00002 -0.00002 ( 0.21287 4.00000) 4.63208 9.80593 7.58964 2.66936 -0.00002 -0.00003 ( 0.21287 4.00000) 3.08805 5.34872 0.00627 2.68053 -0.00005 0.00000 ( 0.21281 4.00000) 3.08805 5.34858 5.06117 2.68048 -0.00000 -0.00002 ( 0.21281 4.00000) 3.08805 8.91435 2.53474 2.66942 -0.00004 0.00002 ( 0.21287 4.00000) 3.08805 7.13160 7.58964 2.66942 0.00001 -0.00004 ( 0.21287 4.00000) 4.63208 8.02305 0.00627 2.68049 0.00002 0.00005 ( 0.21281 4.00000) 4.63208 8.02290 5.06117 2.68062 -0.00001 0.00002 ( 0.21281 4.00000) 7.72012 0.89138 2.53474 2.66943 0.00001 0.00003 ( 0.21287 4.00000) 7.72012 4.45728 7.58964 2.66931 0.00003 0.00000 ( 0.21287 4.00000) 6.17610 0.00011 0.00627 2.68046 -0.00002 -0.00005 ( 0.21281 4.00000) 6.17610 10.69723 5.06117 2.68048 -0.00002 0.00001 ( 0.21281 4.00000) 6.17610 3.56570 2.53474 2.66943 0.00003 0.00005 ( 0.21287 4.00000) 6.17610 1.78295 7.58964 2.66944 -0.00001 -0.00003 ( 0.21287 4.00000) 7.72012 2.67440 0.00627 2.68056 0.00008 0.00002 ( 0.21281 4.00000) 7.72012 2.67425 5.06117 2.68063 0.00003 0.00004 ( 0.21281 4.00000) 7.72012 6.24002 2.53474 2.66936 0.00006 0.00002 ( 0.21287 4.00000) 7.72012 9.80593 7.58964 2.66943 -0.00003 0.00001 ( 0.21287 4.00000) 6.17610 5.34872 0.00627 2.68055 -0.00000 0.00003 ( 0.21281 4.00000) 6.17610 5.34858 5.06117 2.68062 -0.00004 0.00003 ( 0.21281 4.00000) 6.17610 8.91435 2.53474 2.66932 0.00001 0.00007 ( 0.21287 4.00000) 6.17610 7.13160 7.58964 2.66934 0.00000 -0.00007 ( 0.21287 4.00000) 7.72012 8.02305 0.00627 2.68052 0.00002 -0.00008 ( 0.21281 4.00000) 7.72012 8.02290 5.06117 2.68042 -0.00001 -0.00001 ( 0.21281 4.00000) 10.80818 0.89138 2.53474 2.66943 -0.00003 0.00001 ( 0.21287 4.00000) 10.80818 4.45728 7.58964 2.66946 -0.00006 0.00003 ( 0.21287 4.00000) 9.26415 0.00011 0.00627 2.68052 0.00008 0.00001 ( 0.21281 4.00000) 9.26415 10.69723 5.06117 2.68061 0.00006 0.00004 ( 0.21281 4.00000) 9.26415 3.56570 2.53474 2.66945 0.00002 0.00002 ( 0.21287 4.00000) 9.26415 1.78295 7.58964 2.66934 0.00005 -0.00003 ( 0.21287 4.00000) 10.80818 2.67440 0.00627 2.68056 -0.00003 -0.00003 ( 0.21281 4.00000) 10.80818 2.67425 5.06117 2.68044 -0.00004 0.00004 ( 0.21281 4.00000) 10.80818 6.24002 2.53474 2.66942 -0.00002 -0.00002 ( 0.21287 4.00000) 10.80818 9.80593 7.58964 2.66936 0.00004 0.00001 ( 0.21287 4.00000) 9.26415 5.34872 0.00627 2.68057 -0.00008 -0.00002 ( 0.21281 4.00000) 9.26415 5.34858 5.06117 2.68041 -0.00007 -0.00006 ( 0.21281 4.00000) 9.26415 8.91435 2.53474 2.66942 -0.00000 0.00001 ( 0.21287 4.00000) 9.26415 7.13160 7.58964 2.66943 -0.00003 -0.00001 ( 0.21287 4.00000) 10.80818 8.02305 0.00627 2.68055 0.00004 0.00004 ( 0.21281 4.00000) 10.80818 8.02290 5.06117 2.68062 -0.00000 -0.00000 ( 0.21281 4.00000) 1.54402 0.89164 4.40750 -2.69691 0.00011 -0.00007 ( -0.08976 4.00000) 1.54402 4.45701 9.46240 -2.69718 -0.00009 0.00010 ( -0.08976 4.00000) 0.00000 0.00011 1.87599 -2.64991 -0.00002 0.00005 ( -0.08956 4.00000) 0.00000 10.69716 6.93089 -2.64990 0.00012 0.00004 ( -0.08956 4.00000) 0.00000 3.56597 4.40750 -2.69687 0.00010 -0.00011 ( -0.08976 4.00000) 0.00000 1.78268 9.46240 -2.69720 -0.00008 -0.00004 ( -0.08976 4.00000) 1.54402 2.67446 1.87599 -2.64996 0.00004 -0.00008 ( -0.08956 4.00000) 1.54402 2.67419 6.93089 -2.64980 -0.00008 -0.00006 ( -0.08956 4.00000) 1.54402 6.24029 4.40750 -2.69686 -0.00012 0.00004 ( -0.08976 4.00000) 1.54402 9.80566 9.46240 -2.69710 -0.00011 0.00001 ( -0.08976 4.00000) 0.00000 5.34879 1.87599 -2.64992 -0.00005 -0.00002 ( -0.08956 4.00000) 0.00000 5.34851 6.93089 -2.64995 -0.00012 0.00010 ( -0.08956 4.00000) 0.00000 8.91462 4.40750 -2.69675 -0.00017 0.00003 ( -0.08976 4.00000) 0.00000 7.13133 9.46240 -2.69703 -0.00003 0.00021 ( -0.08976 4.00000) 1.54402 8.02311 1.87599 -2.64978 -0.00002 0.00013 ( -0.08956 4.00000) 1.54402 8.02284 6.93089 -2.64987 0.00007 -0.00005 ( -0.08956 4.00000) 4.63208 0.89164 4.40750 -2.69685 -0.00014 0.00011 ( -0.08976 4.00000) 4.63208 4.45701 9.46240 -2.69718 -0.00002 -0.00004 ( -0.08976 4.00000) 3.08805 0.00011 1.87599 -2.65002 0.00006 0.00004 ( -0.08956 4.00000) 3.08805 10.69716 6.93089 -2.64997 0.00001 0.00002 ( -0.08956 4.00000) 3.08805 3.56597 4.40750 -2.69673 -0.00015 0.00005 ( -0.08976 4.00000) 3.08805 1.78268 9.46240 -2.69709 -0.00003 0.00007 ( -0.08976 4.00000) 4.63208 2.67446 1.87599 -2.64996 -0.00004 0.00010 ( -0.08956 4.00000) 4.63208 2.67419 6.93089 -2.64981 0.00001 0.00003 ( -0.08956 4.00000) 4.63208 6.24029 4.40750 -2.69690 0.00012 0.00003 ( -0.08976 4.00000) 4.63208 9.80566 9.46240 -2.69707 -0.00005 0.00006 ( -0.08976 4.00000) 3.08805 5.34879 1.87599 -2.64988 -0.00001 0.00004 ( -0.08956 4.00000) 3.08805 5.34851 6.93089 -2.64991 0.00009 0.00006 ( -0.08956 4.00000) 3.08805 8.91462 4.40750 -2.69686 0.00016 0.00002 ( -0.08976 4.00000) 3.08805 7.13133 9.46240 -2.69707 -0.00006 -0.00000 ( -0.08976 4.00000) 4.63208 8.02311 1.87599 -2.64991 -0.00001 0.00012 ( -0.08956 4.00000) 4.63208 8.02284 6.93089 -2.64988 -0.00005 -0.00001 ( -0.08956 4.00000) 7.72012 0.89164 4.40750 -2.69690 0.00019 -0.00005 ( -0.08976 4.00000) 7.72012 4.45701 9.46240 -2.69712 -0.00005 0.00007 ( -0.08976 4.00000) 6.17610 0.00011 1.87599 -2.65003 -0.00003 0.00007 ( -0.08956 4.00000) 6.17610 10.69716 6.93089 -2.64991 0.00006 0.00002 ( -0.08956 4.00000) 6.17610 3.56597 4.40750 -2.69691 0.00017 0.00003 ( -0.08976 4.00000) 6.17610 1.78268 9.46240 -2.69715 0.00000 -0.00007 ( -0.08976 4.00000) 7.72012 2.67446 1.87599 -2.64992 -0.00003 -0.00003 ( -0.08956 4.00000) 7.72012 2.67419 6.93089 -2.64979 -0.00005 -0.00004 ( -0.08956 4.00000) 7.72012 6.24029 4.40750 -2.69686 -0.00015 0.00012 ( -0.08976 4.00000) 7.72012 9.80566 9.46240 -2.69710 -0.00014 -0.00007 ( -0.08976 4.00000) 6.17610 5.34879 1.87599 -2.64994 -0.00010 -0.00001 ( -0.08956 4.00000) 6.17610 5.34851 6.93089 -2.65000 -0.00005 0.00004 ( -0.08956 4.00000) 6.17610 8.91462 4.40750 -2.69672 -0.00020 0.00011 ( -0.08976 4.00000) 6.17610 7.13133 9.46240 -2.69701 -0.00006 0.00007 ( -0.08976 4.00000) 7.72012 8.02311 1.87599 -2.64987 -0.00012 0.00017 ( -0.08956 4.00000) 7.72012 8.02284 6.93089 -2.64988 -0.00000 -0.00002 ( -0.08956 4.00000) 10.80818 0.89164 4.40750 -2.69688 -0.00015 0.00010 ( -0.08976 4.00000) 10.80818 4.45701 9.46240 -2.69725 -0.00004 -0.00000 ( -0.08976 4.00000) 9.26415 0.00011 1.87599 -2.64997 0.00000 -0.00002 ( -0.08956 4.00000) 9.26415 10.69716 6.93089 -2.64997 -0.00003 -0.00000 ( -0.08956 4.00000) 9.26415 3.56597 4.40750 -2.69681 -0.00013 0.00015 ( -0.08976 4.00000) 9.26415 1.78268 9.46240 -2.69707 -0.00004 0.00002 ( -0.08976 4.00000) 10.80818 2.67446 1.87599 -2.64991 -0.00013 0.00009 ( -0.08956 4.00000) 10.80818 2.67419 6.93089 -2.64988 0.00006 0.00001 ( -0.08956 4.00000) 10.80818 6.24029 4.40750 -2.69687 0.00013 -0.00008 ( -0.08976 4.00000) 10.80818 9.80566 9.46240 -2.69709 -0.00005 0.00005 ( -0.08976 4.00000) 9.26415 5.34879 1.87599 -2.64985 -0.00012 0.00001 ( -0.08956 4.00000) 9.26415 5.34851 6.93089 -2.64999 0.00010 0.00008 ( -0.08956 4.00000) 9.26415 8.91462 4.40750 -2.69683 0.00018 -0.00009 ( -0.08976 4.00000) 9.26415 7.13133 9.46240 -2.69713 0.00001 -0.00000 ( -0.08976 4.00000) 10.80818 8.02311 1.87599 -2.64983 0.00006 0.00003 ( -0.08956 4.00000) 10.80818 8.02284 6.93089 -2.64979 -0.00012 0.00002 ( -0.08956 4.00000) ----------------------------------------------------------------------------------------- total drift (improves with k-points): 0.09756 -0.00155 0.00202 -------------------------------------------------------------------------------------------------------- Linear response to external field, progress : Direction: 2 ----------------------------------------- Iteration 2( 1) --------------------------------------- POT+DIJ: cpu time 5.0661: real time 5.0754 HAMIL1: cpu time 24.6310: real time 24.6508 LRDIAG: cpu time 7.3628: real time 7.3693 LRDIIS: cpu time 77.9235: real time 77.9684 LRDIAG: cpu time 9.2837: real time 9.2869 -------------------------------------------- LOOP: cpu time 124.2674: real time 124.3511 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 = -22.55473975 --------------------------------------------------- free energy TOTEN = -22.55473975 eV energy without entropy = -22.55473975 ----------------------------------------- Iteration 2( 2) --------------------------------------- POT+DIJ: cpu time 4.9745: real time 4.9815 HAMIL1: cpu time 25.9003: real time 25.9222 LRDIAG: cpu time 7.3067: real time 7.3138 LRDIIS: cpu time 69.2424: real time 69.2863 LRDIAG: cpu time 9.4976: real time 9.5020 MIXING: cpu time 0.0726: real time 0.0727 -------------------------------------------- LOOP: cpu time 123.4780: real time 123.5670 Broyden mixing: rms(total) = 0.69734E+00 rms(broyden)= 0.69703E+00 rms(prec ) = 0.82161E+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 = -23.14628729 --------------------------------------------------- free energy TOTEN = -23.14628729 eV energy without entropy = -23.14628729 ----------------------------------------- Iteration 2( 3) --------------------------------------- POT+DIJ: cpu time 4.9761: real time 4.9835 HAMIL1: cpu time 25.9926: real time 26.0044 LRDIAG: cpu time 7.8643: real time 7.8661 LRDIIS: cpu time 69.5892: real time 69.6276 LRDIAG: cpu time 7.1367: real time 7.1384 MIXING: cpu time 0.0689: real time 0.0691 -------------------------------------------- LOOP: cpu time 122.2914: real time 122.3569 Broyden mixing: rms(total) = 0.41193E+00 rms(broyden)= 0.41191E+00 rms(prec ) = 0.47923E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3616 2.3616 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.43974634 -V(xc)+E(xc) XCENC = 0.25448872 PAW double counting = 1.92540539 -1.92319712 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.31583052 --------------------------------------------------- free energy TOTEN = -22.49887987 eV energy without entropy = -22.49887987 ----------------------------------------- Iteration 2( 4) --------------------------------------- POT+DIJ: cpu time 4.9879: real time 4.9944 HAMIL1: cpu time 26.2329: real time 26.2398 LRDIAG: cpu time 7.4135: real time 7.4164 LRDIIS: cpu time 70.4967: real time 70.5362 LRDIAG: cpu time 7.3144: real time 7.3157 MIXING: cpu time 0.0709: real time 0.0710 -------------------------------------------- LOOP: cpu time 122.9952: real time 123.0553 Broyden mixing: rms(total) = 0.63871E-01 rms(broyden)= 0.63865E-01 rms(prec ) = 0.72564E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.2190 2.0535 2.3845 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.34257043 -V(xc)+E(xc) XCENC = 1.43005011 PAW double counting = 10.32896583 -10.31533871 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.51098601 --------------------------------------------------- free energy TOTEN = -22.40987921 eV energy without entropy = -22.40987921 ----------------------------------------- Iteration 2( 5) --------------------------------------- POT+DIJ: cpu time 4.9019: real time 4.9082 HAMIL1: cpu time 26.2552: real time 26.2714 LRDIAG: cpu time 7.4039: real time 7.4100 LRDIIS: cpu time 71.1873: real time 71.2798 LRDIAG: cpu time 7.7348: real time 7.7393 MIXING: cpu time 0.0887: real time 0.0889 -------------------------------------------- LOOP: cpu time 122.8643: real time 122.9918 Broyden mixing: rms(total) = 0.76266E-02 rms(broyden)= 0.76248E-02 rms(prec ) = 0.83320E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0123 1.4671 2.4672 2.1026 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41915694 -V(xc)+E(xc) XCENC = 1.56148763 PAW double counting = 10.23865548 -10.22286053 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.60370205 --------------------------------------------------- free energy TOTEN = -22.44557642 eV energy without entropy = -22.44557642 ----------------------------------------- Iteration 2( 6) --------------------------------------- POT+DIJ: cpu time 5.5522: real time 5.5613 HAMIL1: cpu time 26.3427: real time 26.3592 LRDIAG: cpu time 7.3215: real time 7.3248 LRDIIS: cpu time 72.5936: real time 72.6389 LRDIAG: cpu time 7.2317: real time 7.2341 MIXING: cpu time 0.0646: real time 0.0647 -------------------------------------------- LOOP: cpu time 125.4330: real time 125.5130 Broyden mixing: rms(total) = 0.36868E-02 rms(broyden)= 0.36862E-02 rms(prec ) = 0.39677E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1012 1.0455 2.9843 1.8656 2.5096 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43088873 -V(xc)+E(xc) XCENC = 1.57483420 PAW double counting = 10.04002976 -10.02427887 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.61029899 --------------------------------------------------- free energy TOTEN = -22.45060264 eV energy without entropy = -22.45060264 ----------------------------------------- Iteration 2( 7) --------------------------------------- POT+DIJ: cpu time 4.5688: real time 4.5752 HAMIL1: cpu time 25.7861: real time 25.8082 LRDIAG: cpu time 7.5136: real time 7.5205 LRDIIS: cpu time 72.2256: real time 72.3009 LRDIAG: cpu time 7.2145: real time 7.2204 MIXING: cpu time 0.0624: real time 0.0624 -------------------------------------------- LOOP: cpu time 123.6805: real time 123.8031 Broyden mixing: rms(total) = 0.71729E-03 rms(broyden)= 0.71705E-03 rms(prec ) = 0.85325E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8688 2.8231 2.4321 1.9800 0.9430 1.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43439142 -V(xc)+E(xc) XCENC = 1.58122144 PAW double counting = 9.84676289 -9.83111033 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.61648764 --------------------------------------------------- free energy TOTEN = -22.45400505 eV energy without entropy = -22.45400505 ----------------------------------------- Iteration 2( 8) --------------------------------------- POT+DIJ: cpu time 4.9757: real time 4.9824 HAMIL1: cpu time 26.0280: real time 26.0472 LRDIAG: cpu time 7.1784: real time 7.1844 LRDIIS: cpu time 74.0856: real time 74.1560 LRDIAG: cpu time 6.8606: real time 6.8648 MIXING: cpu time 0.0874: real time 0.0876 -------------------------------------------- LOOP: cpu time 125.6404: real time 125.7515 Broyden mixing: rms(total) = 0.21242E-03 rms(broyden)= 0.21230E-03 rms(prec ) = 0.24837E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8530 2.9031 2.4583 1.8990 1.8990 0.9792 0.9792 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43715683 -V(xc)+E(xc) XCENC = 1.58208026 PAW double counting = 9.86925228 -9.85359060 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.61449049 --------------------------------------------------- free energy TOTEN = -22.45390538 eV energy without entropy = -22.45390538 ----------------------------------------- Iteration 2( 9) --------------------------------------- POT+DIJ: cpu time 4.6074: real time 4.6152 HAMIL1: cpu time 25.8548: real time 25.8708 LRDIAG: cpu time 7.5281: real time 7.5345 LRDIIS: cpu time 75.7789: real time 75.8430 LRDIAG: cpu time 6.4669: real time 6.4697 MIXING: cpu time 0.0550: real time 0.0553 -------------------------------------------- LOOP: cpu time 126.9246: real time 127.0348 Broyden mixing: rms(total) = 0.57055E-04 rms(broyden)= 0.57033E-04 rms(prec ) = 0.61902E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8207 2.8849 2.4944 2.3037 1.9090 1.1978 1.0256 0.9295 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43670322 -V(xc)+E(xc) XCENC = 1.58204368 PAW double counting = 9.86884939 -9.85318006 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.61498604 --------------------------------------------------- free energy TOTEN = -22.45397625 eV energy without entropy = -22.45397625 ----------------------------------------- Iteration 2( 10) --------------------------------------- POT+DIJ: cpu time 4.4785: real time 4.4866 HAMIL1: cpu time 27.3930: real time 27.4084 LRDIAG: cpu time 8.3726: real time 8.3725 LRDIIS: cpu time 81.9891: real time 81.9777 LRDIAG: cpu time 7.0002: real time 6.9937 MIXING: cpu time 0.0495: real time 0.0494 -------------------------------------------- LOOP: cpu time 134.9287: real time 134.9320 Broyden mixing: rms(total) = 0.19791E-04 rms(broyden)= 0.19787E-04 rms(prec ) = 0.21651E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8086 2.9092 2.5010 2.4684 2.0052 1.5720 0.9635 0.9635 1.0857 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43671719 -V(xc)+E(xc) XCENC = 1.58202769 PAW double counting = 9.87024676 -9.85457610 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.61496038 --------------------------------------------------- free energy TOTEN = -22.45397921 eV energy without entropy = -22.45397921 ----------------------------------------- Iteration 2( 11) --------------------------------------- POT+DIJ: cpu time 4.5187: real time 4.5224 HAMIL1: cpu time 27.3183: real time 27.3219 LRDIAG: cpu time 7.7296: real time 7.7306 LRDIIS: cpu time 85.7276: real time 85.7410 LRDIAG: cpu time 7.7725: real time 7.7712 MIXING: cpu time 0.0518: real time 0.0519 -------------------------------------------- LOOP: cpu time 139.5448: real time 139.5663 Broyden mixing: rms(total) = 0.81561E-05 rms(broyden)= 0.81550E-05 rms(prec ) = 0.96713E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7892 2.9173 2.7160 2.4451 2.0850 1.8938 1.1634 1.0350 0.9665 0.8805 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43670127 -V(xc)+E(xc) XCENC = 1.58203523 PAW double counting = 9.87112640 -9.85545451 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.61498770 --------------------------------------------------- free energy TOTEN = -22.45398186 eV energy without entropy = -22.45398186 ----------------------------------------- Iteration 2( 12) --------------------------------------- POT+DIJ: cpu time 5.2246: real time 5.2290 HAMIL1: cpu time 26.9745: real time 26.9663 LRDIAG: cpu time 7.6138: real time 7.6123 LRDIIS: cpu time 90.9119: real time 90.8874 LRDIAG: cpu time 7.7170: real time 7.7139 MIXING: cpu time 0.0554: real time 0.0555 -------------------------------------------- LOOP: cpu time 144.9091: real time 144.8759 Broyden mixing: rms(total) = 0.15688E-05 rms(broyden)= 0.15678E-05 rms(prec ) = 0.17375E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7313 2.9208 2.6902 2.4426 2.1737 1.8908 1.1794 1.1794 0.9406 0.9406 0.9554 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43670637 -V(xc)+E(xc) XCENC = 1.58203345 PAW double counting = 9.87119726 -9.85552557 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.61498104 --------------------------------------------------- free energy TOTEN = -22.45398226 eV energy without entropy = -22.45398226 ----------------------------------------- Iteration 2( 13) --------------------------------------- POT+DIJ: cpu time 5.4391: real time 5.4422 HAMIL1: cpu time 26.9964: real time 26.9862 LRDIAG: cpu time 7.3420: real time 7.3404 LRDIIS: cpu time 93.0665: real time 93.0471 LRDIAG: cpu time 7.3097: real time 7.3070 MIXING: cpu time 0.1230: real time 0.1233 -------------------------------------------- LOOP: cpu time 146.7296: real time 146.6976 Broyden mixing: rms(total) = 0.10911E-05 rms(broyden)= 0.10910E-05 rms(prec ) = 0.12716E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6804 2.9258 2.7136 2.4340 2.2092 1.8934 1.4318 1.2132 0.9832 0.9832 0.9394 0.7572 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43670749 -V(xc)+E(xc) XCENC = 1.58203408 PAW double counting = 9.87121665 -9.85554498 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.61498061 --------------------------------------------------- free energy TOTEN = -22.45398236 eV energy without entropy = -22.45398236 ----------------------------------------- Iteration 2( 14) --------------------------------------- POT+DIJ: cpu time 5.6214: real time 5.6272 HAMIL1: cpu time 27.2361: real time 27.2744 LRDIAG: cpu time 6.9048: real time 6.9306 LRDIIS: cpu time 96.2850: real time 96.3314 LRDIAG: cpu time 7.6613: real time 7.6630 MIXING: cpu time 0.0785: real time 0.0784 -------------------------------------------- LOOP: cpu time 150.2053: real time 150.3226 Broyden mixing: rms(total) = 0.48961E-06 rms(broyden)= 0.48950E-06 rms(prec ) = 0.54442E-06 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6309 2.9308 2.7206 2.4198 2.2579 1.8902 1.6310 1.2155 1.0218 1.0218 0.9466 0.8420 0.6723 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43670847 -V(xc)+E(xc) XCENC = 1.58203418 PAW double counting = 9.87121593 -9.85554431 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.61497972 --------------------------------------------------- free energy TOTEN = -22.45398238 eV energy without entropy = -22.45398238 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 2 : 0.000 44.507 -0.000 dielectric tensor component 2 : 0.000 7.029 -0.000 -------------------------------------------------------------------------------------------------------- FORLOC: cpu time 0.0382: real time 0.0379 FORNL : cpu time 35.6440: real time 35.6245 STRESS: cpu time 70.3912: real time 70.4092 FORCOR: cpu time 0.1400: real time 0.1401 OFIELD: cpu time 0.0092: real time 0.0092 FORLOC: cpu time 0.0452: real time 0.0451 FORNL : cpu time 35.8496: real time 35.8303 STRESS: cpu time 70.7750: real time 70.8053 FORCOR: cpu time 0.1380: real time 0.1381 OFIELD: cpu time 0.0077: real time 0.0078 FORNLD: cpu time 922.3333: real time 923.6026 PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst) ----------------------------------------------------------------------------- 0.00054 0.00057 0.00083 ( 0.00001 -0.00000 -0.00000) 0.00054 -0.00040 50.27355 ( -0.00000 0.00001 1.98320) 0.00081 50.27355 -0.00085 ( -0.00000 1.98320 0.00000) PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2) ----------------------------------------------------------------------------- 0.00001 0.00001 0.00001 0.00001 -0.00000 0.60296 0.00001 0.60296 -0.00001 POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic) ----------------------------------------------------------------------------------------- 1.54402 0.89138 2.53474 -0.00000 2.66944 -0.00000 ( 0.21287 4.00000) 1.54402 4.45728 7.58964 -0.00003 2.66952 0.00001 ( 0.21287 4.00000) 0.00000 0.00011 0.00627 -0.00002 2.68073 -0.00016 ( 0.21281 4.00000) 0.00000 10.69723 5.06117 -0.00002 2.68071 0.00016 ( 0.21281 4.00000) 0.00000 3.56570 2.53474 0.00002 2.66949 0.00005 ( 0.21287 4.00000) 0.00000 1.78295 7.58964 0.00004 2.66953 0.00001 ( 0.21287 4.00000) 1.54402 2.67440 0.00627 -0.00004 2.68072 -0.00024 ( 0.21281 4.00000) 1.54402 2.67425 5.06117 -0.00003 2.68074 0.00017 ( 0.21281 4.00000) 1.54402 6.24002 2.53474 -0.00002 2.66952 -0.00001 ( 0.21287 4.00000) 1.54402 9.80593 7.58964 0.00002 2.66957 -0.00001 ( 0.21287 4.00000) 0.00000 5.34872 0.00627 0.00001 2.68069 -0.00016 ( 0.21281 4.00000) 0.00000 5.34858 5.06117 0.00001 2.68072 0.00021 ( 0.21281 4.00000) 0.00000 8.91435 2.53474 -0.00001 2.66956 -0.00004 ( 0.21287 4.00000) 0.00000 7.13160 7.58964 -0.00003 2.66946 -0.00001 ( 0.21287 4.00000) 1.54402 8.02305 0.00627 0.00001 2.68068 -0.00021 ( 0.21281 4.00000) 1.54402 8.02290 5.06117 0.00000 2.68074 0.00016 ( 0.21281 4.00000) 4.63208 0.89138 2.53474 0.00000 2.66950 0.00004 ( 0.21287 4.00000) 4.63208 4.45728 7.58964 -0.00000 2.66952 0.00001 ( 0.21287 4.00000) 3.08805 0.00011 0.00627 -0.00001 2.68071 -0.00010 ( 0.21281 4.00000) 3.08805 10.69723 5.06117 0.00000 2.68075 0.00020 ( 0.21281 4.00000) 3.08805 3.56570 2.53474 0.00003 2.66956 -0.00001 ( 0.21287 4.00000) 3.08805 1.78295 7.58964 -0.00000 2.66949 0.00001 ( 0.21287 4.00000) 4.63208 2.67440 0.00627 -0.00000 2.68070 -0.00025 ( 0.21281 4.00000) 4.63208 2.67425 5.06117 0.00000 2.68067 0.00015 ( 0.21281 4.00000) 4.63208 6.24002 2.53474 0.00001 2.66947 -0.00007 ( 0.21287 4.00000) 4.63208 9.80593 7.58964 0.00003 2.66955 -0.00000 ( 0.21287 4.00000) 3.08805 5.34872 0.00627 0.00003 2.68071 -0.00019 ( 0.21281 4.00000) 3.08805 5.34858 5.06117 0.00004 2.68073 0.00013 ( 0.21281 4.00000) 3.08805 8.91435 2.53474 -0.00001 2.66955 -0.00002 ( 0.21287 4.00000) 3.08805 7.13160 7.58964 0.00001 2.66952 0.00003 ( 0.21287 4.00000) 4.63208 8.02305 0.00627 -0.00004 2.68074 -0.00024 ( 0.21281 4.00000) 4.63208 8.02290 5.06117 0.00000 2.68072 0.00021 ( 0.21281 4.00000) 7.72012 0.89138 2.53474 -0.00002 2.66943 0.00001 ( 0.21287 4.00000) 7.72012 4.45728 7.58964 -0.00004 2.66952 0.00002 ( 0.21287 4.00000) 6.17610 0.00011 0.00627 -0.00001 2.68072 -0.00018 ( 0.21281 4.00000) 6.17610 10.69723 5.06117 -0.00004 2.68070 0.00016 ( 0.21281 4.00000) 6.17610 3.56570 2.53474 -0.00001 2.66953 0.00006 ( 0.21287 4.00000) 6.17610 1.78295 7.58964 0.00003 2.66952 0.00001 ( 0.21287 4.00000) 7.72012 2.67440 0.00627 -0.00001 2.68069 -0.00026 ( 0.21281 4.00000) 7.72012 2.67425 5.06117 -0.00006 2.68071 0.00017 ( 0.21281 4.00000) 7.72012 6.24002 2.53474 0.00000 2.66951 -0.00001 ( 0.21287 4.00000) 7.72012 9.80593 7.58964 0.00001 2.66958 0.00002 ( 0.21287 4.00000) 6.17610 5.34872 0.00627 0.00001 2.68070 -0.00019 ( 0.21281 4.00000) 6.17610 5.34858 5.06117 0.00002 2.68071 0.00019 ( 0.21281 4.00000) 6.17610 8.91435 2.53474 0.00004 2.66955 0.00001 ( 0.21287 4.00000) 6.17610 7.13160 7.58964 0.00001 2.66949 -0.00002 ( 0.21287 4.00000) 7.72012 8.02305 0.00627 0.00005 2.68074 -0.00022 ( 0.21281 4.00000) 7.72012 8.02290 5.06117 -0.00001 2.68074 0.00016 ( 0.21281 4.00000) 10.80818 0.89138 2.53474 -0.00006 2.66948 0.00001 ( 0.21287 4.00000) 10.80818 4.45728 7.58964 -0.00000 2.66956 0.00000 ( 0.21287 4.00000) 9.26415 0.00011 0.00627 -0.00004 2.68065 -0.00009 ( 0.21281 4.00000) 9.26415 10.69723 5.06117 -0.00004 2.68073 0.00017 ( 0.21281 4.00000) 9.26415 3.56570 2.53474 0.00003 2.66955 -0.00003 ( 0.21287 4.00000) 9.26415 1.78295 7.58964 -0.00005 2.66948 0.00001 ( 0.21287 4.00000) 10.80818 2.67440 0.00627 -0.00002 2.68071 -0.00023 ( 0.21281 4.00000) 10.80818 2.67425 5.06117 -0.00001 2.68071 0.00016 ( 0.21281 4.00000) 10.80818 6.24002 2.53474 0.00001 2.66948 -0.00006 ( 0.21287 4.00000) 10.80818 9.80593 7.58964 -0.00005 2.66952 0.00002 ( 0.21287 4.00000) 9.26415 5.34872 0.00627 -0.00001 2.68073 -0.00021 ( 0.21281 4.00000) 9.26415 5.34858 5.06117 -0.00000 2.68076 0.00018 ( 0.21281 4.00000) 9.26415 8.91435 2.53474 -0.00007 2.66954 -0.00002 ( 0.21287 4.00000) 9.26415 7.13160 7.58964 -0.00001 2.66952 0.00006 ( 0.21287 4.00000) 10.80818 8.02305 0.00627 -0.00003 2.68073 -0.00021 ( 0.21281 4.00000) 10.80818 8.02290 5.06117 0.00000 2.68075 0.00023 ( 0.21281 4.00000) 1.54402 0.89164 4.40750 0.00003 -2.69650 -0.00007 ( -0.08976 4.00000) 1.54402 4.45701 9.46240 -0.00011 -2.69647 0.00019 ( -0.08976 4.00000) 0.00000 0.00011 1.87599 -0.00004 -2.64944 -0.00014 ( -0.08956 4.00000) 0.00000 10.69716 6.93089 -0.00007 -2.64941 0.00007 ( -0.08956 4.00000) 0.00000 3.56597 4.40750 0.00010 -2.69651 -0.00001 ( -0.08976 4.00000) 0.00000 1.78268 9.46240 0.00003 -2.69658 0.00001 ( -0.08976 4.00000) 1.54402 2.67446 1.87599 -0.00017 -2.64933 -0.00001 ( -0.08956 4.00000) 1.54402 2.67419 6.93089 0.00001 -2.64951 0.00014 ( -0.08956 4.00000) 1.54402 6.24029 4.40750 -0.00005 -2.69655 0.00005 ( -0.08976 4.00000) 1.54402 9.80566 9.46240 0.00006 -2.69647 0.00009 ( -0.08976 4.00000) 0.00000 5.34879 1.87599 -0.00009 -2.64939 -0.00004 ( -0.08956 4.00000) 0.00000 5.34851 6.93089 -0.00002 -2.64946 0.00013 ( -0.08956 4.00000) 0.00000 8.91462 4.40750 -0.00001 -2.69652 -0.00007 ( -0.08976 4.00000) 0.00000 7.13133 9.46240 -0.00005 -2.69659 0.00016 ( -0.08976 4.00000) 1.54402 8.02311 1.87599 0.00003 -2.64949 -0.00018 ( -0.08956 4.00000) 1.54402 8.02284 6.93089 -0.00004 -2.64941 0.00013 ( -0.08956 4.00000) 4.63208 0.89164 4.40750 0.00004 -2.69654 0.00000 ( -0.08976 4.00000) 4.63208 4.45701 9.46240 -0.00015 -2.69644 -0.00002 ( -0.08976 4.00000) 3.08805 0.00011 1.87599 -0.00014 -2.64934 -0.00009 ( -0.08956 4.00000) 3.08805 10.69716 6.93089 -0.00005 -2.64947 0.00008 ( -0.08956 4.00000) 3.08805 3.56597 4.40750 0.00003 -2.69649 -0.00000 ( -0.08976 4.00000) 3.08805 1.78268 9.46240 0.00006 -2.69651 0.00008 ( -0.08976 4.00000) 4.63208 2.67446 1.87599 -0.00001 -2.64941 -0.00010 ( -0.08956 4.00000) 4.63208 2.67419 6.93089 0.00005 -2.64949 0.00012 ( -0.08956 4.00000) 4.63208 6.24029 4.40750 0.00002 -2.69666 -0.00004 ( -0.08976 4.00000) 4.63208 9.80566 9.46240 -0.00001 -2.69652 0.00004 ( -0.08976 4.00000) 3.08805 5.34879 1.87599 0.00010 -2.64947 -0.00005 ( -0.08956 4.00000) 3.08805 5.34851 6.93089 -0.00002 -2.64945 0.00007 ( -0.08956 4.00000) 3.08805 8.91462 4.40750 0.00006 -2.69656 0.00003 ( -0.08976 4.00000) 3.08805 7.13133 9.46240 -0.00002 -2.69656 0.00001 ( -0.08976 4.00000) 4.63208 8.02311 1.87599 -0.00013 -2.64938 -0.00011 ( -0.08956 4.00000) 4.63208 8.02284 6.93089 -0.00002 -2.64949 0.00005 ( -0.08956 4.00000) 7.72012 0.89164 4.40750 0.00000 -2.69660 -0.00002 ( -0.08976 4.00000) 7.72012 4.45701 9.46240 -0.00012 -2.69639 0.00013 ( -0.08976 4.00000) 6.17610 0.00011 1.87599 -0.00006 -2.64947 0.00001 ( -0.08956 4.00000) 6.17610 10.69716 6.93089 0.00002 -2.64948 0.00010 ( -0.08956 4.00000) 6.17610 3.56597 4.40750 0.00010 -2.69656 -0.00011 ( -0.08976 4.00000) 6.17610 1.78268 9.46240 -0.00002 -2.69656 0.00003 ( -0.08976 4.00000) 7.72012 2.67446 1.87599 -0.00014 -2.64933 -0.00002 ( -0.08956 4.00000) 7.72012 2.67419 6.93089 0.00004 -2.64958 0.00019 ( -0.08956 4.00000) 7.72012 6.24029 4.40750 -0.00003 -2.69658 -0.00002 ( -0.08976 4.00000) 7.72012 9.80566 9.46240 0.00007 -2.69646 0.00009 ( -0.08976 4.00000) 6.17610 5.34879 1.87599 -0.00006 -2.64933 -0.00002 ( -0.08956 4.00000) 6.17610 5.34851 6.93089 0.00005 -2.64953 0.00013 ( -0.08956 4.00000) 6.17610 8.91462 4.40750 0.00001 -2.69654 -0.00002 ( -0.08976 4.00000) 6.17610 7.13133 9.46240 -0.00011 -2.69656 0.00007 ( -0.08976 4.00000) 7.72012 8.02311 1.87599 0.00008 -2.64945 -0.00014 ( -0.08956 4.00000) 7.72012 8.02284 6.93089 -0.00001 -2.64942 0.00016 ( -0.08956 4.00000) 10.80818 0.89164 4.40750 -0.00010 -2.69656 -0.00010 ( -0.08976 4.00000) 10.80818 4.45701 9.46240 -0.00000 -2.69645 0.00008 ( -0.08976 4.00000) 9.26415 0.00011 1.87599 -0.00014 -2.64941 -0.00017 ( -0.08956 4.00000) 9.26415 10.69716 6.93089 -0.00003 -2.64945 0.00013 ( -0.08956 4.00000) 9.26415 3.56597 4.40750 0.00002 -2.69650 -0.00004 ( -0.08976 4.00000) 9.26415 1.78268 9.46240 -0.00002 -2.69653 0.00007 ( -0.08976 4.00000) 10.80818 2.67446 1.87599 -0.00007 -2.64944 -0.00011 ( -0.08956 4.00000) 10.80818 2.67419 6.93089 -0.00001 -2.64945 0.00018 ( -0.08956 4.00000) 10.80818 6.24029 4.40750 0.00008 -2.69661 -0.00003 ( -0.08976 4.00000) 10.80818 9.80566 9.46240 -0.00007 -2.69654 0.00003 ( -0.08976 4.00000) 9.26415 5.34879 1.87599 0.00004 -2.64942 -0.00002 ( -0.08956 4.00000) 9.26415 5.34851 6.93089 0.00002 -2.64943 0.00010 ( -0.08956 4.00000) 9.26415 8.91462 4.40750 -0.00003 -2.69656 0.00002 ( -0.08976 4.00000) 9.26415 7.13133 9.46240 0.00005 -2.69652 0.00004 ( -0.08976 4.00000) 10.80818 8.02311 1.87599 -0.00008 -2.64935 -0.00019 ( -0.08956 4.00000) 10.80818 8.02284 6.93089 0.00002 -2.64939 0.00004 ( -0.08956 4.00000) ----------------------------------------------------------------------------------------- total drift (improves with k-points): -0.00143 0.13658 0.00086 -------------------------------------------------------------------------------------------------------- Linear response to external field, progress : Direction: 3 ----------------------------------------- Iteration 3( 1) --------------------------------------- POT+DIJ: cpu time 4.6501: real time 4.6635 HAMIL1: cpu time 25.2175: real time 25.2320 LRDIAG: cpu time 7.6133: real time 7.6193 LRDIIS: cpu time 79.9070: real time 79.9490 LRDIAG: cpu time 9.3040: real time 9.3101 -------------------------------------------- LOOP: cpu time 126.6922: real time 126.7742 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 = -23.24522457 --------------------------------------------------- free energy TOTEN = -23.24522457 eV energy without entropy = -23.24522457 ----------------------------------------- Iteration 3( 2) --------------------------------------- POT+DIJ: cpu time 4.6254: real time 4.6323 HAMIL1: cpu time 26.2043: real time 26.2216 LRDIAG: cpu time 7.7816: real time 7.7880 LRDIIS: cpu time 68.9363: real time 68.9660 LRDIAG: cpu time 8.7724: real time 8.7768 MIXING: cpu time 0.0552: real time 0.0554 -------------------------------------------- LOOP: cpu time 121.8797: real time 121.9466 Broyden mixing: rms(total) = 0.69897E+00 rms(broyden)= 0.69860E+00 rms(prec ) = 0.82183E+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 = -23.95363804 --------------------------------------------------- free energy TOTEN = -23.95363804 eV energy without entropy = -23.95363804 ----------------------------------------- Iteration 3( 3) --------------------------------------- POT+DIJ: cpu time 5.0135: real time 5.0191 HAMIL1: cpu time 26.2009: real time 26.2110 LRDIAG: cpu time 7.4400: real time 7.4451 LRDIIS: cpu time 69.0686: real time 69.0936 LRDIAG: cpu time 6.9466: real time 6.9475 MIXING: cpu time 0.0435: real time 0.0436 -------------------------------------------- LOOP: cpu time 120.3822: real time 120.4298 Broyden mixing: rms(total) = 0.41279E+00 rms(broyden)= 0.41277E+00 rms(prec ) = 0.47910E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3533 2.3533 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.43665722 -V(xc)+E(xc) XCENC = 0.25260909 PAW double counting = 2.02755881 -2.02528159 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -23.13136320 --------------------------------------------------- free energy TOTEN = -23.31313410 eV energy without entropy = -23.31313410 ----------------------------------------- Iteration 3( 4) --------------------------------------- POT+DIJ: cpu time 5.3563: real time 5.3619 HAMIL1: cpu time 25.8745: real time 25.8874 LRDIAG: cpu time 7.6887: real time 7.6927 LRDIIS: cpu time 70.8831: real time 70.9145 LRDIAG: cpu time 7.4363: real time 7.4472 MIXING: cpu time 0.0712: real time 0.0713 -------------------------------------------- LOOP: cpu time 123.1563: real time 123.2232 Broyden mixing: rms(total) = 0.64475E-01 rms(broyden)= 0.64471E-01 rms(prec ) = 0.73316E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1343 1.8684 2.4003 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.30684089 -V(xc)+E(xc) XCENC = 1.40864788 PAW double counting = 10.97284089 -10.95888821 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.34111938 --------------------------------------------------- free energy TOTEN = -23.22535972 eV energy without entropy = -23.22535972 ----------------------------------------- Iteration 3( 5) --------------------------------------- POT+DIJ: cpu time 5.0164: real time 5.0231 HAMIL1: cpu time 26.3172: real time 26.3377 LRDIAG: cpu time 7.2838: real time 7.2880 LRDIIS: cpu time 70.1380: real time 70.1870 LRDIAG: cpu time 7.1660: real time 7.1687 MIXING: cpu time 0.0504: real time 0.0506 -------------------------------------------- LOOP: cpu time 122.6117: real time 122.6962 Broyden mixing: rms(total) = 0.12061E-01 rms(broyden)= 0.12059E-01 rms(prec ) = 0.13467E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0057 1.4703 2.4368 2.1100 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.39562551 -V(xc)+E(xc) XCENC = 1.53940075 PAW double counting = 11.11640052 -11.10030839 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.41812492 --------------------------------------------------- free energy TOTEN = -23.25825755 eV energy without entropy = -23.25825755 ----------------------------------------- Iteration 3( 6) --------------------------------------- POT+DIJ: cpu time 3.7658: real time 3.7710 HAMIL1: cpu time 25.8509: real time 25.8692 LRDIAG: cpu time 7.1405: real time 7.1457 LRDIIS: cpu time 71.4553: real time 71.4990 LRDIAG: cpu time 6.5539: real time 6.5565 MIXING: cpu time 0.0596: real time 0.0598 -------------------------------------------- LOOP: cpu time 121.2507: real time 121.3280 Broyden mixing: rms(total) = 0.37194E-02 rms(broyden)= 0.37185E-02 rms(prec ) = 0.40556E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7843 2.3591 2.3591 1.5234 0.8956 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.40690636 -V(xc)+E(xc) XCENC = 1.55825253 PAW double counting = 10.83342870 -10.81726239 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.43272752 --------------------------------------------------- free energy TOTEN = -23.26521504 eV energy without entropy = -23.26521504 ----------------------------------------- Iteration 3( 7) --------------------------------------- POT+DIJ: cpu time 4.6412: real time 4.6487 HAMIL1: cpu time 25.7798: real time 25.7953 LRDIAG: cpu time 8.1852: real time 8.1902 LRDIIS: cpu time 73.2138: real time 73.2621 LRDIAG: cpu time 7.0200: real time 7.0218 MIXING: cpu time 0.0427: real time 0.0428 -------------------------------------------- LOOP: cpu time 124.4681: real time 124.5487 Broyden mixing: rms(total) = 0.18993E-02 rms(broyden)= 0.18992E-02 rms(prec ) = 0.21215E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8909 2.7734 2.4396 1.9149 0.9674 1.3594 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.40963278 -V(xc)+E(xc) XCENC = 1.56207598 PAW double counting = 10.72711811 -10.71098922 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.43549992 --------------------------------------------------- free energy TOTEN = -23.26692785 eV energy without entropy = -23.26692785 ----------------------------------------- Iteration 3( 8) --------------------------------------- POT+DIJ: cpu time 3.8142: real time 3.8212 HAMIL1: cpu time 25.8719: real time 25.8939 LRDIAG: cpu time 6.4608: real time 6.4640 LRDIIS: cpu time 72.8058: real time 72.8619 LRDIAG: cpu time 6.3391: real time 6.3407 MIXING: cpu time 0.0946: real time 0.0947 -------------------------------------------- LOOP: cpu time 121.1073: real time 121.2019 Broyden mixing: rms(total) = 0.15473E-03 rms(broyden)= 0.15450E-03 rms(prec ) = 0.17672E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7576 2.8430 2.4322 1.9540 1.3697 0.9736 0.9736 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41452635 -V(xc)+E(xc) XCENC = 1.56642327 PAW double counting = 10.63471591 -10.61863498 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.43654558 --------------------------------------------------- free energy TOTEN = -23.26856773 eV energy without entropy = -23.26856773 ----------------------------------------- Iteration 3( 9) --------------------------------------- POT+DIJ: cpu time 4.1909: real time 4.1954 HAMIL1: cpu time 25.8879: real time 25.9104 LRDIAG: cpu time 6.7770: real time 6.7800 LRDIIS: cpu time 77.0415: real time 77.1052 LRDIAG: cpu time 6.6377: real time 6.6406 MIXING: cpu time 0.0478: real time 0.0478 -------------------------------------------- LOOP: cpu time 126.4738: real time 126.5737 Broyden mixing: rms(total) = 0.92650E-04 rms(broyden)= 0.92617E-04 rms(prec ) = 0.10183E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8155 2.8870 2.4154 1.9968 1.9968 1.3397 0.9493 1.1233 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41466984 -V(xc)+E(xc) XCENC = 1.56657294 PAW double counting = 10.63151521 -10.61543465 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.43662928 --------------------------------------------------- free energy TOTEN = -23.26864562 eV energy without entropy = -23.26864562 ----------------------------------------- Iteration 3( 10) --------------------------------------- POT+DIJ: cpu time 4.0546: real time 4.0608 HAMIL1: cpu time 25.7211: real time 25.7431 LRDIAG: cpu time 7.1285: real time 7.1318 LRDIIS: cpu time 80.0086: real time 80.0429 LRDIAG: cpu time 6.8844: real time 6.8863 MIXING: cpu time 0.0623: real time 0.0624 -------------------------------------------- LOOP: cpu time 129.7931: real time 129.8643 Broyden mixing: rms(total) = 0.31312E-04 rms(broyden)= 0.31305E-04 rms(prec ) = 0.36119E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7966 2.8523 2.5093 2.4297 1.9084 1.3280 1.3280 0.9927 1.0244 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41469918 -V(xc)+E(xc) XCENC = 1.56662440 PAW double counting = 10.63335005 -10.61726577 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.43668048 --------------------------------------------------- free energy TOTEN = -23.26867097 eV energy without entropy = -23.26867097 ----------------------------------------- Iteration 3( 11) --------------------------------------- POT+DIJ: cpu time 4.0676: real time 4.0743 HAMIL1: cpu time 25.3976: real time 25.4161 LRDIAG: cpu time 7.0976: real time 7.1015 LRDIIS: cpu time 82.6164: real time 82.6737 LRDIAG: cpu time 6.5952: real time 6.5952 MIXING: cpu time 0.0503: real time 0.0502 -------------------------------------------- LOOP: cpu time 131.5908: real time 131.6772 Broyden mixing: rms(total) = 0.16307E-04 rms(broyden)= 0.16302E-04 rms(prec ) = 0.20216E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7166 2.9058 2.6949 2.4305 1.9451 1.3477 1.1666 1.1666 0.9683 0.8239 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41468562 -V(xc)+E(xc) XCENC = 1.56661158 PAW double counting = 10.63404776 -10.61796313 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.43668198 --------------------------------------------------- free energy TOTEN = -23.26867138 eV energy without entropy = -23.26867138 ----------------------------------------- Iteration 3( 12) --------------------------------------- POT+DIJ: cpu time 4.0978: real time 4.1029 HAMIL1: cpu time 25.6791: real time 25.6875 LRDIAG: cpu time 6.9929: real time 6.9951 LRDIIS: cpu time 86.0274: real time 86.0568 LRDIAG: cpu time 6.8722: real time 6.8736 MIXING: cpu time 0.0545: real time 0.0546 -------------------------------------------- LOOP: cpu time 135.6053: real time 135.6542 Broyden mixing: rms(total) = 0.39061E-05 rms(broyden)= 0.39028E-05 rms(prec ) = 0.43750E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7106 2.9372 2.6799 2.4365 1.9138 1.8841 1.3244 1.1143 0.9813 0.9693 0.8647 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41468296 -V(xc)+E(xc) XCENC = 1.56661457 PAW double counting = 10.63424613 -10.61816123 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.43669037 --------------------------------------------------- free energy TOTEN = -23.26867387 eV energy without entropy = -23.26867387 ----------------------------------------- Iteration 3( 13) --------------------------------------- POT+DIJ: cpu time 4.1705: real time 4.1785 HAMIL1: cpu time 25.4888: real time 25.5031 LRDIAG: cpu time 6.9600: real time 6.9654 LRDIIS: cpu time 90.7238: real time 90.7813 LRDIAG: cpu time 6.6534: real time 6.6561 MIXING: cpu time 0.0757: real time 0.0760 -------------------------------------------- LOOP: cpu time 139.7229: real time 139.8143 Broyden mixing: rms(total) = 0.20648E-05 rms(broyden)= 0.20645E-05 rms(prec ) = 0.25327E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6998 2.9828 2.7582 2.4559 2.2729 1.9348 1.2844 1.2844 1.0210 1.0210 0.9524 0.7308 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41468504 -V(xc)+E(xc) XCENC = 1.56661593 PAW double counting = 10.63434245 -10.61825762 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.43669007 --------------------------------------------------- free energy TOTEN = -23.26867434 eV energy without entropy = -23.26867434 ----------------------------------------- Iteration 3( 14) --------------------------------------- POT+DIJ: cpu time 4.1120: real time 4.1199 HAMIL1: cpu time 25.6344: real time 25.6544 LRDIAG: cpu time 7.0167: real time 7.0216 LRDIIS: cpu time 93.8625: real time 93.9348 LRDIAG: cpu time 6.7518: real time 6.7595 MIXING: cpu time 0.0645: real time 0.0647 -------------------------------------------- LOOP: cpu time 143.0497: real time 143.1654 Broyden mixing: rms(total) = 0.60618E-06 rms(broyden)= 0.60520E-06 rms(prec ) = 0.70364E-06 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6360 3.0345 2.7714 2.4275 2.3190 1.9305 1.3040 1.3040 1.0236 1.0236 0.9134 0.8933 0.6872 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41468489 -V(xc)+E(xc) XCENC = 1.56661592 PAW double counting = 10.63437377 -10.61828897 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.43669037 --------------------------------------------------- free energy TOTEN = -23.26867454 eV energy without entropy = -23.26867454 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.000 46.141 dielectric tensor component 3 : -0.000 -0.000 7.250 -------------------------------------------------------------------------------------------------------- FORLOC: cpu time 0.0350: real time 0.0350 FORNL : cpu time 34.3692: real time 34.3751 STRESS: cpu time 69.7714: real time 69.8478 FORCOR: cpu time 0.1390: real time 0.1391 OFIELD: cpu time 0.0096: real time 0.0096 FORLOC: cpu time 0.0340: real time 0.0340 FORNL : cpu time 35.5377: real time 35.5464 STRESS: cpu time 69.6361: real time 69.6933 FORCOR: cpu time 0.1344: real time 0.1345 OFIELD: cpu time 0.0030: real time 0.0030 FORNLD: cpu time 828.5991: real time 829.9558 PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst) ----------------------------------------------------------------------------- 42.22764 -0.00014 -0.00022 ( 2.01542 -0.00000 -0.00001) -0.00014 42.23557 -0.00192 ( -0.00000 2.01559 0.00001) -0.00024 -0.00187-82.89334 ( -0.00001 0.00001 -3.77975) PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2) ----------------------------------------------------------------------------- 0.50646 -0.00000 -0.00000 -0.00000 0.50656 -0.00002 -0.00000 -0.00002 -0.99419 POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic) ----------------------------------------------------------------------------------------- 1.54402 0.89138 2.53474 0.00002 0.00008 2.63835 ( 0.21287 4.00000) 1.54402 4.45728 7.58964 0.00000 -0.00004 2.63850 ( 0.21287 4.00000) 0.00000 0.00011 0.00627 0.00006 0.00012 2.89030 ( 0.21281 4.00000) 0.00000 10.69723 5.06117 0.00000 -0.00010 2.89038 ( 0.21281 4.00000) 0.00000 3.56570 2.53474 -0.00004 0.00014 2.63838 ( 0.21287 4.00000) 0.00000 1.78295 7.58964 -0.00001 -0.00013 2.63846 ( 0.21287 4.00000) 1.54402 2.67440 0.00627 -0.00004 0.00012 2.89037 ( 0.21281 4.00000) 1.54402 2.67425 5.06117 0.00000 -0.00008 2.89030 ( 0.21281 4.00000) 1.54402 6.24002 2.53474 -0.00000 -0.00000 2.63833 ( 0.21287 4.00000) 1.54402 9.80593 7.58964 0.00001 0.00000 2.63841 ( 0.21287 4.00000) 0.00000 5.34872 0.00627 -0.00003 0.00002 2.89040 ( 0.21281 4.00000) 0.00000 5.34858 5.06117 -0.00010 -0.00016 2.89032 ( 0.21281 4.00000) 0.00000 8.91435 2.53474 0.00008 0.00003 2.63836 ( 0.21287 4.00000) 0.00000 7.13160 7.58964 0.00002 -0.00010 2.63842 ( 0.21287 4.00000) 1.54402 8.02305 0.00627 0.00010 0.00018 2.89039 ( 0.21281 4.00000) 1.54402 8.02290 5.06117 0.00001 -0.00002 2.89028 ( 0.21281 4.00000) 4.63208 0.89138 2.53474 0.00001 0.00005 2.63844 ( 0.21287 4.00000) 4.63208 4.45728 7.58964 0.00011 0.00003 2.63849 ( 0.21287 4.00000) 3.08805 0.00011 0.00627 -0.00008 -0.00005 2.89038 ( 0.21281 4.00000) 3.08805 10.69723 5.06117 0.00005 -0.00010 2.89034 ( 0.21281 4.00000) 3.08805 3.56570 2.53474 -0.00002 0.00006 2.63833 ( 0.21287 4.00000) 3.08805 1.78295 7.58964 0.00000 -0.00017 2.63837 ( 0.21287 4.00000) 4.63208 2.67440 0.00627 0.00008 0.00022 2.89035 ( 0.21281 4.00000) 4.63208 2.67425 5.06117 0.00000 -0.00010 2.89028 ( 0.21281 4.00000) 4.63208 6.24002 2.53474 -0.00004 0.00004 2.63845 ( 0.21287 4.00000) 4.63208 9.80593 7.58964 -0.00003 -0.00006 2.63832 ( 0.21287 4.00000) 3.08805 5.34872 0.00627 0.00004 0.00005 2.89033 ( 0.21281 4.00000) 3.08805 5.34858 5.06117 0.00004 -0.00009 2.89027 ( 0.21281 4.00000) 3.08805 8.91435 2.53474 -0.00001 0.00006 2.63846 ( 0.21287 4.00000) 3.08805 7.13160 7.58964 -0.00005 -0.00009 2.63838 ( 0.21287 4.00000) 4.63208 8.02305 0.00627 -0.00004 0.00005 2.89037 ( 0.21281 4.00000) 4.63208 8.02290 5.06117 -0.00002 -0.00005 2.89023 ( 0.21281 4.00000) 7.72012 0.89138 2.53474 -0.00000 0.00008 2.63837 ( 0.21287 4.00000) 7.72012 4.45728 7.58964 -0.00002 -0.00003 2.63846 ( 0.21287 4.00000) 6.17610 0.00011 0.00627 0.00003 0.00011 2.89027 ( 0.21281 4.00000) 6.17610 10.69723 5.06117 -0.00004 -0.00010 2.89035 ( 0.21281 4.00000) 6.17610 3.56570 2.53474 -0.00001 0.00015 2.63842 ( 0.21287 4.00000) 6.17610 1.78295 7.58964 0.00003 -0.00014 2.63842 ( 0.21287 4.00000) 7.72012 2.67440 0.00627 0.00005 0.00018 2.89041 ( 0.21281 4.00000) 7.72012 2.67425 5.06117 0.00004 -0.00008 2.89029 ( 0.21281 4.00000) 7.72012 6.24002 2.53474 -0.00003 0.00007 2.63832 ( 0.21287 4.00000) 7.72012 9.80593 7.58964 0.00002 0.00001 2.63837 ( 0.21287 4.00000) 6.17610 5.34872 0.00627 0.00000 0.00002 2.89039 ( 0.21281 4.00000) 6.17610 5.34858 5.06117 0.00002 -0.00017 2.89027 ( 0.21281 4.00000) 6.17610 8.91435 2.53474 0.00008 0.00007 2.63838 ( 0.21287 4.00000) 6.17610 7.13160 7.58964 -0.00005 -0.00012 2.63833 ( 0.21287 4.00000) 7.72012 8.02305 0.00627 -0.00005 0.00012 2.89029 ( 0.21281 4.00000) 7.72012 8.02290 5.06117 -0.00008 -0.00004 2.89029 ( 0.21281 4.00000) 10.80818 0.89138 2.53474 0.00003 0.00002 2.63834 ( 0.21287 4.00000) 10.80818 4.45728 7.58964 0.00009 -0.00001 2.63846 ( 0.21287 4.00000) 9.26415 0.00011 0.00627 -0.00002 0.00005 2.89038 ( 0.21281 4.00000) 9.26415 10.69723 5.06117 0.00001 -0.00013 2.89033 ( 0.21281 4.00000) 9.26415 3.56570 2.53474 0.00000 0.00008 2.63834 ( 0.21287 4.00000) 9.26415 1.78295 7.58964 -0.00004 -0.00014 2.63845 ( 0.21287 4.00000) 10.80818 2.67440 0.00627 0.00007 0.00018 2.89032 ( 0.21281 4.00000) 10.80818 2.67425 5.06117 0.00004 -0.00005 2.89032 ( 0.21281 4.00000) 10.80818 6.24002 2.53474 0.00004 0.00000 2.63840 ( 0.21287 4.00000) 10.80818 9.80593 7.58964 -0.00006 -0.00003 2.63841 ( 0.21287 4.00000) 9.26415 5.34872 0.00627 0.00000 0.00003 2.89032 ( 0.21281 4.00000) 9.26415 5.34858 5.06117 0.00007 -0.00012 2.89036 ( 0.21281 4.00000) 9.26415 8.91435 2.53474 0.00007 0.00008 2.63845 ( 0.21287 4.00000) 9.26415 7.13160 7.58964 -0.00001 -0.00012 2.63842 ( 0.21287 4.00000) 10.80818 8.02305 0.00627 -0.00000 0.00009 2.89033 ( 0.21281 4.00000) 10.80818 8.02290 5.06117 -0.00016 -0.00013 2.89020 ( 0.21281 4.00000) 1.54402 0.89164 4.40750 -0.00002 -0.00010 -2.73418 ( -0.08976 4.00000) 1.54402 4.45701 9.46240 0.00002 0.00015 -2.73394 ( -0.08976 4.00000) 0.00000 0.00011 1.87599 0.00006 -0.00000 -2.79161 ( -0.08956 4.00000) 0.00000 10.69716 6.93089 0.00012 0.00012 -2.79152 ( -0.08956 4.00000) 0.00000 3.56597 4.40750 -0.00009 -0.00005 -2.73410 ( -0.08976 4.00000) 0.00000 1.78268 9.46240 -0.00004 -0.00000 -2.73398 ( -0.08976 4.00000) 1.54402 2.67446 1.87599 0.00009 -0.00005 -2.79149 ( -0.08956 4.00000) 1.54402 2.67419 6.93089 0.00003 0.00004 -2.79150 ( -0.08956 4.00000) 1.54402 6.24029 4.40750 0.00019 0.00004 -2.73415 ( -0.08976 4.00000) 1.54402 9.80566 9.46240 0.00019 0.00007 -2.73384 ( -0.08976 4.00000) 0.00000 5.34879 1.87599 0.00009 -0.00009 -2.79162 ( -0.08956 4.00000) 0.00000 5.34851 6.93089 -0.00001 -0.00004 -2.79148 ( -0.08956 4.00000) 0.00000 8.91462 4.40750 0.00023 -0.00015 -2.73409 ( -0.08976 4.00000) 0.00000 7.13133 9.46240 -0.00006 0.00021 -2.73393 ( -0.08976 4.00000) 1.54402 8.02311 1.87599 0.00009 -0.00000 -2.79158 ( -0.08956 4.00000) 1.54402 8.02284 6.93089 0.00002 0.00014 -2.79159 ( -0.08956 4.00000) 4.63208 0.89164 4.40750 -0.00010 -0.00011 -2.73407 ( -0.08976 4.00000) 4.63208 4.45701 9.46240 0.00012 0.00012 -2.73396 ( -0.08976 4.00000) 3.08805 0.00011 1.87599 0.00007 -0.00006 -2.79164 ( -0.08956 4.00000) 3.08805 10.69716 6.93089 -0.00005 0.00017 -2.79152 ( -0.08956 4.00000) 3.08805 3.56597 4.40750 -0.00000 -0.00002 -2.73401 ( -0.08976 4.00000) 3.08805 1.78268 9.46240 0.00001 0.00019 -2.73404 ( -0.08976 4.00000) 4.63208 2.67446 1.87599 0.00003 0.00002 -2.79135 ( -0.08956 4.00000) 4.63208 2.67419 6.93089 -0.00000 0.00010 -2.79164 ( -0.08956 4.00000) 4.63208 6.24029 4.40750 0.00001 -0.00008 -2.73412 ( -0.08976 4.00000) 4.63208 9.80566 9.46240 0.00013 0.00011 -2.73393 ( -0.08976 4.00000) 3.08805 5.34879 1.87599 0.00009 -0.00010 -2.79171 ( -0.08956 4.00000) 3.08805 5.34851 6.93089 0.00004 0.00021 -2.79147 ( -0.08956 4.00000) 3.08805 8.91462 4.40750 -0.00001 -0.00016 -2.73405 ( -0.08976 4.00000) 3.08805 7.13133 9.46240 -0.00004 0.00020 -2.73398 ( -0.08976 4.00000) 4.63208 8.02311 1.87599 -0.00013 -0.00008 -2.79162 ( -0.08956 4.00000) 4.63208 8.02284 6.93089 0.00002 0.00013 -2.79165 ( -0.08956 4.00000) 7.72012 0.89164 4.40750 0.00017 -0.00003 -2.73405 ( -0.08976 4.00000) 7.72012 4.45701 9.46240 -0.00002 0.00012 -2.73401 ( -0.08976 4.00000) 6.17610 0.00011 1.87599 0.00003 0.00005 -2.79149 ( -0.08956 4.00000) 6.17610 10.69716 6.93089 -0.00000 0.00016 -2.79156 ( -0.08956 4.00000) 6.17610 3.56597 4.40750 0.00008 0.00007 -2.73396 ( -0.08976 4.00000) 6.17610 1.78268 9.46240 -0.00002 0.00002 -2.73402 ( -0.08976 4.00000) 7.72012 2.67446 1.87599 0.00012 -0.00001 -2.79159 ( -0.08956 4.00000) 7.72012 2.67419 6.93089 0.00011 0.00000 -2.79151 ( -0.08956 4.00000) 7.72012 6.24029 4.40750 -0.00010 0.00004 -2.73413 ( -0.08976 4.00000) 7.72012 9.80566 9.46240 0.00020 0.00011 -2.73384 ( -0.08976 4.00000) 6.17610 5.34879 1.87599 0.00004 -0.00013 -2.79167 ( -0.08956 4.00000) 6.17610 5.34851 6.93089 0.00001 0.00003 -2.79144 ( -0.08956 4.00000) 6.17610 8.91462 4.40750 0.00007 -0.00005 -2.73418 ( -0.08976 4.00000) 6.17610 7.13133 9.46240 0.00005 0.00022 -2.73411 ( -0.08976 4.00000) 7.72012 8.02311 1.87599 -0.00017 -0.00008 -2.79155 ( -0.08956 4.00000) 7.72012 8.02284 6.93089 -0.00016 0.00017 -2.79171 ( -0.08956 4.00000) 10.80818 0.89164 4.40750 -0.00010 -0.00023 -2.73408 ( -0.08976 4.00000) 10.80818 4.45701 9.46240 0.00019 0.00007 -2.73391 ( -0.08976 4.00000) 9.26415 0.00011 1.87599 0.00010 -0.00004 -2.79162 ( -0.08956 4.00000) 9.26415 10.69716 6.93089 0.00008 -0.00004 -2.79147 ( -0.08956 4.00000) 9.26415 3.56597 4.40750 -0.00008 -0.00015 -2.73399 ( -0.08976 4.00000) 9.26415 1.78268 9.46240 -0.00011 0.00012 -2.73406 ( -0.08976 4.00000) 10.80818 2.67446 1.87599 0.00008 -0.00003 -2.79144 ( -0.08956 4.00000) 10.80818 2.67419 6.93089 0.00008 0.00011 -2.79161 ( -0.08956 4.00000) 10.80818 6.24029 4.40750 0.00013 -0.00012 -2.73410 ( -0.08976 4.00000) 10.80818 9.80566 9.46240 -0.00001 0.00003 -2.73388 ( -0.08976 4.00000) 9.26415 5.34879 1.87599 0.00005 -0.00018 -2.79164 ( -0.08956 4.00000) 9.26415 5.34851 6.93089 0.00001 0.00019 -2.79154 ( -0.08956 4.00000) 9.26415 8.91462 4.40750 0.00018 -0.00013 -2.73403 ( -0.08976 4.00000) 9.26415 7.13133 9.46240 0.00001 0.00008 -2.73395 ( -0.08976 4.00000) 10.80818 8.02311 1.87599 -0.00008 -0.00003 -2.79145 ( -0.08956 4.00000) 10.80818 8.02284 6.93089 -0.00009 -0.00001 -2.79156 ( -0.08956 4.00000) ----------------------------------------------------------------------------------------- total drift (improves with k-points): 0.00224 0.00110 0.10067 -------------------------------------------------------------------------------------------------------- MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT) ------------------------------------------------------ 7.032791 0.000026 -0.000041 0.000032 7.028882 -0.000017 -0.000036 -0.000002 7.250185 ------------------------------------------------------ -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT) ------------------------------------------------------ 7.032791 0.000026 -0.000041 0.000032 7.028882 -0.000017 -0.000036 -0.000002 7.250185 ------------------------------------------------------ PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst) XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------- x -0.00095 0.00113 0.00015 0.00017 0.00027 50.27047 y 0.00054 -0.00040 -0.00085 0.00054 50.27355 0.00083 z 42.22764 42.23557 -82.89334 -0.00014 -0.00187 -0.00022 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 0.00000 0.60292 y 0.00001 -0.00000 -0.00001 0.00001 0.60296 0.00001 z 0.50646 0.50656 -0.99419 -0.00000 -0.00002 -0.00000 BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output) --------------------------------------------------------------------------------- ion 1 1 2.66863 -0.00008 -0.00007 2 0.00001 2.66837 -0.00001 3 0.00000 0.00007 2.63757 ion 2 1 2.66858 0.00004 0.00000 2 -0.00002 2.66845 -0.00000 3 -0.00001 -0.00005 2.63772 ion 3 1 2.67972 0.00003 -0.00004 2 -0.00001 2.67967 -0.00017 3 0.00004 0.00011 2.88951 ion 4 1 2.67971 -0.00004 -0.00003 2 -0.00001 2.67964 0.00016 3 -0.00001 -0.00011 2.88959 ion 5 1 2.66871 -0.00003 -0.00005 2 0.00003 2.66842 0.00004 3 -0.00005 0.00013 2.63759 ion 6 1 2.66866 -0.00004 0.00003 2 0.00005 2.66846 -0.00000 3 -0.00003 -0.00014 2.63767 ion 7 1 2.67979 0.00005 0.00003 2 -0.00003 2.67965 -0.00025 3 -0.00006 0.00012 2.88958 ion 8 1 2.67986 -0.00001 0.00001 2 -0.00002 2.67968 0.00016 3 -0.00001 -0.00009 2.88952 ion 9 1 2.66864 0.00007 -0.00001 2 -0.00001 2.66845 -0.00001 3 -0.00002 -0.00001 2.63754 ion 10 1 2.66865 -0.00003 -0.00001 2 0.00003 2.66850 -0.00002 3 -0.00001 -0.00001 2.63763 ion 11 1 2.67980 -0.00001 0.00006 2 0.00002 2.67962 -0.00016 3 -0.00005 0.00001 2.88962 ion 12 1 2.67987 0.00001 0.00004 2 0.00002 2.67965 0.00020 3 -0.00012 -0.00017 2.88953 ion 13 1 2.66864 0.00005 0.00003 2 0.00000 2.66849 -0.00005 3 0.00006 0.00003 2.63758 ion 14 1 2.66861 0.00005 -0.00010 2 -0.00002 2.66839 -0.00001 3 0.00001 -0.00011 2.63764 ion 15 1 2.67976 0.00005 0.00002 2 0.00002 2.67961 -0.00021 3 0.00008 0.00017 2.88960 ion 16 1 2.67972 0.00000 -0.00001 2 0.00001 2.67967 0.00015 3 -0.00000 -0.00003 2.88950 ion 17 1 2.66864 0.00000 -0.00000 2 0.00001 2.66843 0.00003 3 -0.00001 0.00004 2.63765 ion 18 1 2.66867 0.00001 -0.00004 2 0.00001 2.66846 0.00000 3 0.00009 0.00002 2.63770 ion 19 1 2.67974 0.00007 0.00001 2 0.00000 2.67964 -0.00010 3 -0.00010 -0.00006 2.88959 ion 20 1 2.67986 0.00001 0.00002 2 0.00001 2.67968 0.00019 3 0.00003 -0.00011 2.88955 ion 21 1 2.66867 0.00004 -0.00001 2 0.00004 2.66849 -0.00001 3 -0.00004 0.00005 2.63754 ion 22 1 2.66863 -0.00002 -0.00005 2 0.00001 2.66843 0.00001 3 -0.00001 -0.00018 2.63758 ion 23 1 2.67977 -0.00000 -0.00003 2 0.00001 2.67963 -0.00025 3 0.00006 0.00022 2.88957 ion 24 1 2.67970 0.00005 -0.00000 2 0.00001 2.67960 0.00014 3 -0.00002 -0.00011 2.88949 ion 25 1 2.66859 -0.00001 -0.00003 2 0.00002 2.66841 -0.00007 3 -0.00006 0.00003 2.63767 ion 26 1 2.66860 -0.00001 -0.00004 2 0.00004 2.66848 -0.00001 3 -0.00005 -0.00007 2.63754 ion 27 1 2.67977 -0.00003 -0.00001 2 0.00004 2.67964 -0.00019 3 0.00003 0.00005 2.88954 ion 28 1 2.67972 0.00001 -0.00003 2 0.00005 2.67967 0.00012 3 0.00002 -0.00009 2.88949 ion 29 1 2.66865 -0.00003 -0.00000 2 -0.00000 2.66848 -0.00003 3 -0.00003 0.00006 2.63768 ion 30 1 2.66865 0.00002 -0.00006 2 0.00002 2.66845 0.00003 3 -0.00006 -0.00010 2.63759 ion 31 1 2.67973 0.00003 0.00003 2 -0.00003 2.67967 -0.00025 3 -0.00006 0.00004 2.88959 ion 32 1 2.67986 0.00000 0.00000 2 0.00001 2.67966 0.00020 3 -0.00004 -0.00006 2.88944 ion 33 1 2.66867 0.00002 0.00002 2 -0.00001 2.66837 0.00000 3 -0.00002 0.00007 2.63758 ion 34 1 2.66854 0.00004 -0.00001 2 -0.00003 2.66845 0.00002 3 -0.00004 -0.00004 2.63768 ion 35 1 2.67970 -0.00001 -0.00007 2 -0.00000 2.67966 -0.00018 3 0.00001 0.00010 2.88948 ion 36 1 2.67972 -0.00001 -0.00000 2 -0.00003 2.67964 0.00015 3 -0.00006 -0.00011 2.88957 ion 37 1 2.66866 0.00004 0.00003 2 0.00000 2.66847 0.00005 3 -0.00003 0.00014 2.63763 ion 38 1 2.66868 0.00000 -0.00004 2 0.00004 2.66845 0.00000 3 0.00001 -0.00015 2.63764 ion 39 1 2.67980 0.00009 0.00000 2 0.00000 2.67962 -0.00027 3 0.00004 0.00017 2.88962 ion 40 1 2.67987 0.00004 0.00003 2 -0.00005 2.67964 0.00017 3 0.00002 -0.00009 2.88951 ion 41 1 2.66860 0.00007 0.00001 2 0.00001 2.66844 -0.00002 3 -0.00005 0.00006 2.63754 ion 42 1 2.66866 -0.00002 -0.00000 2 0.00002 2.66851 0.00001 3 0.00001 0.00000 2.63759 ion 43 1 2.67979 0.00001 0.00001 2 0.00002 2.67963 -0.00020 3 -0.00001 0.00001 2.88960 ion 44 1 2.67986 -0.00003 0.00002 2 0.00003 2.67965 0.00018 3 0.00000 -0.00018 2.88948 ion 45 1 2.66856 0.00002 0.00005 2 0.00005 2.66849 -0.00000 3 0.00006 0.00006 2.63759 ion 46 1 2.66857 0.00001 -0.00008 2 0.00002 2.66842 -0.00002 3 -0.00006 -0.00013 2.63754 ion 47 1 2.67976 0.00003 -0.00010 2 0.00006 2.67967 -0.00023 3 -0.00007 0.00011 2.88950 ion 48 1 2.67965 -0.00000 -0.00002 2 -0.00000 2.67968 0.00015 3 -0.00010 -0.00005 2.88950 ion 49 1 2.66866 -0.00002 -0.00000 2 -0.00005 2.66841 -0.00000 3 0.00001 0.00001 2.63755 ion 50 1 2.66870 -0.00005 0.00002 2 0.00001 2.66850 -0.00000 3 0.00007 -0.00002 2.63767 ion 51 1 2.67976 0.00009 -0.00000 2 -0.00003 2.67958 -0.00010 3 -0.00004 0.00004 2.88959 ion 52 1 2.67985 0.00007 0.00002 2 -0.00003 2.67967 0.00017 3 -0.00001 -0.00014 2.88954 ion 53 1 2.66868 0.00003 0.00000 2 0.00004 2.66848 -0.00004 3 -0.00002 0.00008 2.63755 ion 54 1 2.66858 0.00006 -0.00004 2 -0.00004 2.66841 0.00000 3 -0.00006 -0.00015 2.63766 ion 55 1 2.67980 -0.00002 -0.00005 2 -0.00001 2.67964 -0.00024 3 0.00005 0.00017 2.88954 ion 56 1 2.67968 -0.00003 0.00003 2 0.00000 2.67964 0.00016 3 0.00002 -0.00006 2.88954 ion 57 1 2.66866 -0.00001 -0.00004 2 0.00002 2.66841 -0.00007 3 0.00002 -0.00000 2.63762 ion 58 1 2.66859 0.00005 -0.00001 2 -0.00004 2.66845 0.00001 3 -0.00008 -0.00004 2.63763 ion 59 1 2.67980 -0.00007 -0.00003 2 0.00000 2.67967 -0.00022 3 -0.00001 0.00002 2.88954 ion 60 1 2.67965 -0.00006 -0.00007 2 0.00001 2.67969 0.00017 3 0.00005 -0.00012 2.88957 ion 61 1 2.66866 0.00001 -0.00000 2 -0.00006 2.66847 -0.00003 3 0.00006 0.00008 2.63766 ion 62 1 2.66867 -0.00002 -0.00003 2 -0.00000 2.66845 0.00006 3 -0.00002 -0.00013 2.63764 ion 63 1 2.67979 0.00005 0.00002 2 -0.00002 2.67966 -0.00022 3 -0.00002 0.00008 2.88954 ion 64 1 2.67986 0.00001 -0.00002 2 0.00001 2.67968 0.00022 3 -0.00017 -0.00014 2.88941 ion 65 1 -2.69767 0.00013 -0.00008 2 0.00004 -2.69757 -0.00007 3 -0.00003 -0.00011 -2.73497 ion 66 1 -2.69794 -0.00008 0.00008 2 -0.00010 -2.69754 0.00018 3 0.00000 0.00014 -2.73472 ion 67 1 -2.65068 -0.00001 0.00003 2 -0.00003 -2.65050 -0.00014 3 0.00005 -0.00001 -2.79240 ion 68 1 -2.65067 0.00013 0.00003 2 -0.00006 -2.65048 0.00007 3 0.00010 0.00011 -2.79230 ion 69 1 -2.69763 0.00011 -0.00012 2 0.00012 -2.69758 -0.00002 3 -0.00010 -0.00006 -2.73489 ion 70 1 -2.69797 -0.00007 -0.00005 2 0.00004 -2.69765 0.00001 3 -0.00005 -0.00001 -2.73476 ion 71 1 -2.65073 0.00005 -0.00009 2 -0.00016 -2.65040 -0.00002 3 0.00007 -0.00006 -2.79228 ion 72 1 -2.65056 -0.00006 -0.00007 2 0.00003 -2.65057 0.00014 3 0.00001 0.00004 -2.79229 ion 73 1 -2.69762 -0.00011 0.00003 2 -0.00004 -2.69762 0.00004 3 0.00017 0.00003 -2.73494 ion 74 1 -2.69786 -0.00010 -0.00000 2 0.00007 -2.69753 0.00008 3 0.00017 0.00006 -2.73463 ion 75 1 -2.65069 -0.00004 -0.00004 2 -0.00008 -2.65046 -0.00005 3 0.00007 -0.00010 -2.79240 ion 76 1 -2.65071 -0.00011 0.00008 2 -0.00001 -2.65053 0.00013 3 -0.00003 -0.00005 -2.79227 ion 77 1 -2.69752 -0.00016 0.00001 2 0.00001 -2.69758 -0.00008 3 0.00021 -0.00015 -2.73487 ion 78 1 -2.69779 -0.00002 0.00020 2 -0.00004 -2.69765 0.00015 3 -0.00008 0.00020 -2.73472 ion 79 1 -2.65054 -0.00001 0.00011 2 0.00004 -2.65055 -0.00019 3 0.00007 -0.00001 -2.79236 ion 80 1 -2.65063 0.00008 -0.00007 2 -0.00003 -2.65048 0.00012 3 -0.00000 0.00013 -2.79238 ion 81 1 -2.69761 -0.00013 0.00010 2 0.00005 -2.69761 -0.00001 3 -0.00012 -0.00012 -2.73486 ion 82 1 -2.69794 -0.00001 -0.00006 2 -0.00014 -2.69751 -0.00002 3 0.00010 0.00011 -2.73475 ion 83 1 -2.65078 0.00008 0.00002 2 -0.00013 -2.65040 -0.00010 3 0.00005 -0.00007 -2.79243 ion 84 1 -2.65073 0.00002 0.00000 2 -0.00004 -2.65054 0.00007 3 -0.00007 0.00016 -2.79231 ion 85 1 -2.69749 -0.00014 0.00003 2 0.00004 -2.69755 -0.00001 3 -0.00002 -0.00003 -2.73480 ion 86 1 -2.69785 -0.00002 0.00006 2 0.00007 -2.69758 0.00007 3 -0.00001 0.00018 -2.73483 ion 87 1 -2.65072 -0.00003 0.00009 2 0.00001 -2.65048 -0.00011 3 0.00001 0.00001 -2.79213 ion 88 1 -2.65057 0.00002 0.00001 2 0.00006 -2.65055 0.00012 3 -0.00002 0.00009 -2.79243 ion 89 1 -2.69766 0.00013 0.00001 2 0.00003 -2.69772 -0.00005 3 -0.00001 -0.00009 -2.73491 ion 90 1 -2.69783 -0.00004 0.00004 2 0.00001 -2.69759 0.00003 3 0.00011 0.00011 -2.73471 ion 91 1 -2.65065 0.00000 0.00002 2 0.00011 -2.65054 -0.00006 3 0.00007 -0.00011 -2.79249 ion 92 1 -2.65068 0.00010 0.00005 2 -0.00001 -2.65052 0.00007 3 0.00002 0.00020 -2.79226 ion 93 1 -2.69763 0.00017 0.00001 2 0.00007 -2.69762 0.00002 3 -0.00002 -0.00016 -2.73484 ion 94 1 -2.69784 -0.00005 -0.00002 2 -0.00000 -2.69763 0.00000 3 -0.00006 0.00019 -2.73477 ion 95 1 -2.65068 -0.00000 0.00010 2 -0.00012 -2.65045 -0.00012 3 -0.00015 -0.00009 -2.79241 ion 96 1 -2.65064 -0.00004 -0.00003 2 -0.00001 -2.65055 0.00005 3 0.00000 0.00012 -2.79244 ion 97 1 -2.69766 0.00020 -0.00007 2 0.00001 -2.69767 -0.00003 3 0.00015 -0.00004 -2.73483 ion 98 1 -2.69788 -0.00004 0.00006 2 -0.00010 -2.69746 0.00012 3 -0.00003 0.00011 -2.73480 ion 99 1 -2.65079 -0.00002 0.00005 2 -0.00005 -2.65054 0.00000 3 0.00002 0.00004 -2.79228 ion 100 1 -2.65068 0.00007 0.00001 2 0.00003 -2.65055 0.00010 3 -0.00002 0.00015 -2.79235 ion 101 1 -2.69767 0.00019 0.00002 2 0.00011 -2.69763 -0.00011 3 0.00006 0.00006 -2.73475 ion 102 1 -2.69791 0.00001 -0.00009 2 -0.00001 -2.69763 0.00003 3 -0.00003 0.00001 -2.73481 ion 103 1 -2.65068 -0.00002 -0.00005 2 -0.00013 -2.65040 -0.00003 3 0.00010 -0.00002 -2.79238 ion 104 1 -2.65055 -0.00004 -0.00006 2 0.00005 -2.65065 0.00018 3 0.00009 -0.00000 -2.79230 ion 105 1 -2.69763 -0.00014 0.00011 2 -0.00002 -2.69764 -0.00003 3 -0.00012 0.00003 -2.73492 ion 106 1 -2.69787 -0.00013 -0.00009 2 0.00008 -2.69752 0.00009 3 0.00018 0.00010 -2.73463 ion 107 1 -2.65071 -0.00009 -0.00003 2 -0.00005 -2.65040 -0.00003 3 0.00002 -0.00014 -2.79246 ion 108 1 -2.65076 -0.00004 0.00003 2 0.00006 -2.65060 0.00012 3 -0.00001 0.00002 -2.79223 ion 109 1 -2.69748 -0.00019 0.00009 2 0.00002 -2.69761 -0.00003 3 0.00006 -0.00006 -2.73497 ion 110 1 -2.69778 -0.00005 0.00006 2 -0.00010 -2.69763 0.00006 3 0.00003 0.00021 -2.73489 ion 111 1 -2.65063 -0.00010 0.00016 2 0.00009 -2.65051 -0.00014 3 -0.00018 -0.00009 -2.79234 ion 112 1 -2.65064 0.00001 -0.00004 2 -0.00000 -2.65049 0.00016 3 -0.00018 0.00016 -2.79250 ion 113 1 -2.69764 -0.00013 0.00009 2 -0.00009 -2.69763 -0.00010 3 -0.00012 -0.00024 -2.73487 ion 114 1 -2.69801 -0.00002 -0.00002 2 0.00001 -2.69751 0.00008 3 0.00017 0.00007 -2.73470 ion 115 1 -2.65073 0.00001 -0.00004 2 -0.00013 -2.65048 -0.00018 3 0.00008 -0.00004 -2.79241 ion 116 1 -2.65073 -0.00002 -0.00002 2 -0.00002 -2.65052 0.00012 3 0.00006 -0.00004 -2.79225 ion 117 1 -2.69758 -0.00012 0.00013 2 0.00003 -2.69756 -0.00004 3 -0.00009 -0.00016 -2.73478 ion 118 1 -2.69784 -0.00003 0.00000 2 -0.00001 -2.69760 0.00006 3 -0.00013 0.00011 -2.73485 ion 119 1 -2.65067 -0.00012 0.00007 2 -0.00006 -2.65051 -0.00012 3 0.00006 -0.00004 -2.79223 ion 120 1 -2.65064 0.00007 -0.00001 2 -0.00000 -2.65052 0.00017 3 0.00006 0.00010 -2.79240 ion 121 1 -2.69764 0.00014 -0.00009 2 0.00009 -2.69768 -0.00004 3 0.00011 -0.00013 -2.73488 ion 122 1 -2.69785 -0.00004 0.00003 2 -0.00006 -2.69761 0.00003 3 -0.00002 0.00002 -2.73467 ion 123 1 -2.65061 -0.00011 -0.00001 2 0.00005 -2.65049 -0.00003 3 0.00004 -0.00019 -2.79242 ion 124 1 -2.65075 0.00011 0.00006 2 0.00004 -2.65049 0.00009 3 -0.00001 0.00019 -2.79232 ion 125 1 -2.69759 0.00019 -0.00011 2 -0.00002 -2.69763 0.00001 3 0.00016 -0.00013 -2.73482 ion 126 1 -2.69789 0.00003 -0.00002 2 0.00006 -2.69759 0.00003 3 -0.00001 0.00008 -2.73473 ion 127 1 -2.65059 0.00007 0.00001 2 -0.00007 -2.65042 -0.00020 3 -0.00009 -0.00004 -2.79223 ion 128 1 -2.65056 -0.00011 0.00000 2 0.00004 -2.65046 0.00003 3 -0.00010 -0.00002 -2.79235 -------------------------------------------------------------------------------------------------------- LOOP+: cpu time 21800.1678: real time 21825.0701 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): 21841.947 User time (sec): 21542.164 System time (sec): 299.783 Elapsed time (sec): 21866.923 Maximum memory used (kb): 11745136. Average memory used (kb): N/A Minor page faults: 24569394 Major page faults: 0 Voluntary context switches: 421533