vasp.6.4.2 20Jul23 (build Jun 11 2024 05:00:41) complex executed on LinuxNV date 2024.11.23 20:24:56 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 0.124 0.083 0.250- 67 1.87 71 1.89 65 1.90 83 1.91 3 3.09 21 3.09 5 3.09 17 3.09 49 3.09 29 3.09 13 3.09 4 3.09 8 3.09 20 3.09 7 3.09 19 3.10 2 0.126 0.417 0.750- 92 1.87 72 1.89 66 1.90 76 1.91 28 3.09 14 3.09 6 3.09 22 3.09 30 3.09 18 3.09 50 3.09 27 3.09 7 3.09 11 3.09 8 3.09 12 3.10 3 0.001 0.000 1.000- 74 1.87 70 1.89 67 1.90 122 1.91 1 3.09 7 3.09 15 3.09 19 3.09 55 3.09 63 3.09 51 3.09 58 3.09 6 3.09 10 3.09 13 3.09 49 3.10 4 0.999 0.000 0.500- 113 1.87 77 1.89 68 1.90 65 1.91 58 3.09 56 3.09 64 3.09 52 3.09 8 3.09 16 3.09 20 3.09 1 3.09 13 3.09 49 3.09 6 3.09 10 3.10 5 0.999 0.333 0.250- 119 1.87 75 1.89 69 1.90 71 1.91 55 3.09 49 3.09 1 3.09 57 3.09 53 3.09 9 3.09 21 3.09 56 3.09 12 3.09 8 3.09 11 3.09 7 3.10 6 0.001 0.167 0.750- 72 1.87 68 1.89 70 1.90 120 1.91 8 3.09 2 3.09 10 3.09 22 3.09 50 3.09 58 3.09 54 3.09 7 3.09 3 3.09 55 3.09 4 3.09 56 3.10 7 0.126 0.250 1.000- 86 1.87 66 1.89 71 1.90 70 1.91 21 3.09 11 3.09 3 3.09 19 3.09 27 3.09 23 3.09 55 3.09 6 3.09 2 3.09 22 3.09 1 3.09 5 3.10 8 0.124 0.250 0.500- 69 1.87 65 1.89 72 1.90 85 1.91 6 3.09 20 3.09 28 3.09 4 3.09 12 3.09 24 3.09 56 3.09 21 3.09 1 3.09 5 3.09 2 3.09 22 3.10 9 0.124 0.583 0.250- 75 1.87 79 1.89 73 1.90 91 1.91 11 3.09 21 3.09 29 3.09 5 3.09 13 3.09 25 3.09 57 3.09 12 3.09 16 3.09 28 3.09 15 3.09 27 3.10 10 0.126 0.917 0.750- 84 1.87 80 1.89 74 1.90 68 1.91 20 3.09 14 3.09 6 3.09 22 3.09 30 3.09 26 3.09 58 3.09 19 3.09 15 3.09 3 3.09 16 3.09 4 3.10 11 0.001 0.500 1.000- 66 1.87 78 1.89 75 1.90 114 1.91 9 3.09 7 3.09 15 3.09 27 3.09 55 3.09 63 3.09 59 3.09 50 3.09 14 3.09 2 3.09 5 3.09 57 3.10 12 0.999 0.500 0.500- 121 1.87 69 1.89 76 1.90 73 1.91 50 3.09 56 3.09 64 3.09 60 3.09 8 3.09 16 3.09 28 3.09 9 3.09 5 3.09 57 3.09 14 3.09 2 3.10 13 0.999 0.833 0.250- 127 1.87 67 1.89 77 1.90 79 1.91 63 3.09 57 3.09 61 3.09 9 3.09 49 3.09 1 3.09 29 3.09 64 3.09 4 3.09 16 3.09 3 3.09 15 3.10 14 0.001 0.667 0.750- 80 1.87 76 1.89 78 1.90 128 1.91 16 3.09 10 3.09 2 3.09 30 3.09 50 3.09 58 3.09 62 3.09 15 3.09 11 3.09 63 3.09 12 3.09 64 3.10 15 0.126 0.750 1.000- 94 1.87 74 1.89 79 1.90 78 1.91 29 3.09 11 3.09 3 3.09 27 3.09 19 3.09 31 3.09 63 3.09 14 3.09 10 3.09 30 3.09 9 3.09 13 3.10 16 0.124 0.750 0.500- 77 1.87 73 1.89 80 1.90 93 1.91 14 3.09 28 3.09 20 3.09 12 3.09 4 3.09 32 3.09 64 3.09 29 3.09 9 3.09 13 3.09 10 3.09 30 3.10 17 0.374 0.083 0.250- 83 1.87 87 1.89 81 1.90 99 1.91 19 3.09 21 3.09 37 3.09 33 3.09 1 3.09 29 3.09 45 3.09 20 3.09 24 3.09 36 3.09 23 3.09 35 3.10 18 0.376 0.417 0.750- 108 1.87 88 1.89 82 1.90 92 1.91 44 3.09 30 3.09 38 3.09 22 3.09 46 3.09 34 3.09 2 3.09 43 3.09 23 3.09 27 3.09 24 3.09 28 3.10 19 0.251 0.000 1.000- 90 1.87 86 1.89 83 1.90 74 1.91 17 3.09 15 3.09 7 3.09 23 3.09 31 3.09 3 3.09 35 3.09 10 3.09 22 3.09 26 3.09 29 3.09 1 3.10 20 0.249 0.000 0.500- 65 1.87 93 1.89 84 1.90 81 1.91 10 3.09 8 3.09 24 3.09 16 3.09 32 3.09 36 3.09 4 3.09 17 3.09 29 3.09 1 3.09 22 3.09 26 3.10 21 0.249 0.333 0.250- 71 1.87 91 1.89 85 1.90 87 1.91 7 3.09 1 3.09 17 3.09 9 3.09 25 3.09 37 3.09 5 3.09 8 3.09 28 3.09 24 3.09 27 3.09 23 3.10 22 0.251 0.167 0.750- 88 1.87 84 1.89 86 1.90 72 1.91 24 3.09 10 3.09 18 3.09 2 3.09 26 3.09 6 3.09 38 3.09 23 3.09 19 3.09 7 3.09 20 3.09 8 3.10 23 0.376 0.250 1.000- 102 1.87 82 1.89 87 1.90 86 1.91 37 3.09 27 3.09 35 3.09 19 3.09 43 3.09 39 3.09 7 3.09 22 3.09 18 3.09 38 3.09 17 3.09 21 3.10 24 0.374 0.250 0.500- 85 1.87 81 1.89 88 1.90 101 1.91 22 3.09 20 3.09 36 3.09 28 3.09 44 3.09 40 3.09 8 3.09 37 3.09 17 3.09 21 3.09 18 3.09 38 3.10 25 0.374 0.583 0.250- 91 1.87 95 1.89 89 1.90 107 1.91 27 3.09 21 3.09 29 3.09 37 3.09 45 3.09 41 3.09 9 3.09 28 3.09 32 3.09 44 3.09 31 3.09 43 3.10 26 0.376 0.917 0.750- 100 1.87 96 1.89 90 1.90 84 1.91 36 3.09 30 3.09 22 3.09 38 3.09 46 3.09 42 3.09 10 3.09 35 3.09 31 3.09 19 3.09 32 3.09 20 3.10 27 0.251 0.500 1.000- 82 1.87 94 1.89 91 1.90 66 1.91 25 3.09 15 3.09 23 3.09 7 3.09 31 3.09 11 3.09 43 3.09 2 3.09 30 3.09 18 3.09 21 3.09 9 3.10 28 0.249 0.500 0.500- 73 1.87 85 1.89 92 1.90 89 1.91 2 3.09 8 3.09 16 3.09 24 3.09 32 3.09 44 3.09 12 3.09 25 3.09 21 3.09 9 3.09 30 3.09 18 3.10 29 0.249 0.833 0.250- 79 1.87 83 1.89 93 1.90 95 1.91 15 3.09 9 3.09 25 3.09 45 3.09 1 3.09 17 3.09 13 3.09 16 3.09 20 3.09 32 3.09 19 3.09 31 3.10 30 0.251 0.667 0.750- 96 1.87 92 1.89 94 1.90 80 1.91 32 3.09 10 3.09 18 3.09 26 3.09 2 3.09 14 3.09 46 3.09 31 3.09 27 3.09 15 3.09 28 3.09 16 3.10 31 0.376 0.750 1.000- 110 1.87 90 1.89 95 1.90 94 1.91 45 3.09 27 3.09 35 3.09 43 3.09 19 3.09 15 3.09 47 3.09 30 3.09 26 3.09 46 3.09 25 3.09 29 3.10 32 0.374 0.750 0.500- 93 1.87 89 1.89 96 1.90 109 1.91 30 3.09 28 3.09 44 3.09 36 3.09 20 3.09 16 3.09 48 3.09 45 3.09 25 3.09 29 3.09 26 3.09 46 3.10 33 0.624 0.083 0.250- 99 1.87 103 1.89 97 1.90 115 1.91 35 3.09 37 3.09 53 3.09 49 3.09 17 3.09 45 3.09 61 3.09 36 3.09 40 3.09 52 3.09 39 3.09 51 3.10 34 0.626 0.417 0.750- 124 1.87 104 1.89 98 1.90 108 1.91 60 3.09 46 3.09 54 3.09 38 3.09 62 3.09 50 3.09 18 3.09 59 3.09 39 3.09 43 3.09 40 3.09 44 3.10 35 0.501 0.000 1.000- 106 1.87 102 1.89 99 1.90 90 1.91 33 3.09 31 3.09 23 3.09 39 3.09 47 3.09 19 3.09 51 3.09 26 3.09 38 3.09 42 3.09 45 3.09 17 3.10 36 0.499 0.000 0.500- 81 1.87 109 1.89 100 1.90 97 1.91 26 3.09 24 3.09 40 3.09 32 3.09 48 3.09 20 3.09 52 3.09 33 3.09 45 3.09 17 3.09 38 3.09 42 3.10 37 0.499 0.333 0.250- 87 1.87 107 1.89 101 1.90 103 1.91 23 3.09 17 3.09 33 3.09 25 3.09 41 3.09 21 3.09 53 3.09 24 3.09 44 3.09 40 3.09 43 3.09 39 3.10 38 0.501 0.167 0.750- 104 1.87 100 1.89 102 1.90 88 1.91 40 3.09 26 3.09 34 3.09 18 3.09 42 3.09 22 3.09 54 3.09 39 3.09 35 3.09 23 3.09 36 3.09 24 3.10 39 0.626 0.250 1.000- 118 1.87 98 1.89 103 1.90 102 1.91 53 3.09 43 3.09 51 3.09 35 3.09 59 3.09 55 3.09 23 3.09 38 3.09 34 3.09 54 3.09 33 3.09 37 3.10 40 0.624 0.250 0.500- 101 1.87 97 1.89 104 1.90 117 1.91 38 3.09 36 3.09 52 3.09 44 3.09 60 3.09 56 3.09 24 3.09 53 3.09 33 3.09 37 3.09 34 3.09 54 3.10 41 0.624 0.583 0.250- 107 1.87 111 1.89 105 1.90 123 1.91 43 3.09 37 3.09 45 3.09 53 3.09 61 3.09 57 3.09 25 3.09 44 3.09 48 3.09 60 3.09 47 3.09 59 3.10 42 0.626 0.917 0.750- 116 1.87 112 1.89 106 1.90 100 1.91 52 3.09 46 3.09 38 3.09 54 3.09 62 3.09 58 3.09 26 3.09 51 3.09 47 3.09 35 3.09 48 3.09 36 3.10 43 0.501 0.500 1.000- 98 1.87 110 1.89 107 1.90 82 1.91 41 3.09 31 3.09 39 3.09 23 3.09 47 3.09 27 3.09 59 3.09 18 3.09 46 3.09 34 3.09 37 3.09 25 3.10 44 0.499 0.500 0.500- 89 1.87 101 1.89 108 1.90 105 1.91 18 3.09 24 3.09 32 3.09 40 3.09 48 3.09 28 3.09 60 3.09 41 3.09 37 3.09 25 3.09 46 3.09 34 3.10 45 0.499 0.833 0.250- 95 1.87 99 1.89 109 1.90 111 1.91 31 3.09 25 3.09 41 3.09 29 3.09 61 3.09 17 3.09 33 3.09 32 3.09 36 3.09 48 3.09 35 3.09 47 3.10 46 0.501 0.667 0.750- 112 1.87 108 1.89 110 1.90 96 1.91 48 3.09 26 3.09 34 3.09 42 3.09 18 3.09 30 3.09 62 3.09 47 3.09 43 3.09 31 3.09 44 3.09 32 3.10 47 0.626 0.750 1.000- 126 1.87 106 1.89 111 1.90 110 1.91 61 3.09 43 3.09 51 3.09 59 3.09 35 3.09 31 3.09 63 3.09 46 3.09 42 3.09 62 3.09 41 3.09 45 3.10 48 0.624 0.750 0.500- 109 1.87 105 1.89 112 1.90 125 1.91 46 3.09 44 3.09 60 3.09 52 3.09 36 3.09 32 3.09 64 3.09 61 3.09 41 3.09 45 3.09 42 3.09 62 3.10 49 0.874 0.083 0.250- 115 1.87 119 1.89 113 1.90 67 1.91 51 3.09 5 3.09 53 3.09 13 3.09 1 3.09 33 3.09 61 3.09 52 3.09 56 3.09 4 3.09 55 3.09 3 3.10 50 0.876 0.417 0.750- 76 1.87 120 1.89 114 1.90 124 1.91 12 3.09 54 3.09 62 3.09 6 3.09 14 3.09 2 3.09 34 3.09 11 3.09 55 3.09 59 3.09 56 3.09 60 3.10 51 0.751 0.000 1.000- 122 1.87 118 1.89 115 1.90 106 1.91 49 3.09 47 3.09 39 3.09 55 3.09 63 3.09 35 3.09 3 3.09 42 3.09 54 3.09 58 3.09 61 3.09 33 3.10 52 0.749 0.000 0.500- 97 1.87 125 1.89 116 1.90 113 1.91 42 3.09 40 3.09 56 3.09 4 3.09 48 3.09 64 3.09 36 3.09 49 3.09 61 3.09 33 3.09 54 3.09 58 3.10 53 0.749 0.333 0.250- 103 1.87 123 1.89 117 1.90 119 1.91 39 3.09 33 3.09 49 3.09 41 3.09 57 3.09 5 3.09 37 3.09 40 3.09 60 3.09 56 3.09 59 3.09 55 3.10 54 0.751 0.167 0.750- 120 1.87 116 1.89 118 1.90 104 1.91 56 3.09 42 3.09 50 3.09 34 3.09 58 3.09 38 3.09 6 3.09 55 3.09 51 3.09 39 3.09 52 3.09 40 3.10 55 0.876 0.250 1.000- 70 1.87 114 1.89 119 1.90 118 1.91 5 3.09 51 3.09 59 3.09 3 3.09 11 3.09 7 3.09 39 3.09 54 3.09 50 3.09 6 3.09 49 3.09 53 3.10 56 0.874 0.250 0.500- 117 1.87 113 1.89 120 1.90 69 1.91 54 3.09 4 3.09 12 3.09 52 3.09 60 3.09 40 3.09 8 3.09 5 3.09 49 3.09 53 3.09 50 3.09 6 3.10 57 0.874 0.583 0.250- 123 1.87 127 1.89 121 1.90 75 1.91 59 3.09 13 3.09 5 3.09 53 3.09 61 3.09 41 3.09 9 3.09 60 3.09 64 3.09 12 3.09 63 3.09 11 3.10 58 0.876 0.917 0.750- 68 1.87 128 1.89 122 1.90 116 1.91 4 3.09 54 3.09 62 3.09 6 3.09 14 3.09 10 3.09 42 3.09 3 3.09 63 3.09 51 3.09 64 3.09 52 3.10 59 0.751 0.500 1.000- 114 1.87 126 1.89 123 1.90 98 1.91 57 3.09 47 3.09 55 3.09 39 3.09 63 3.09 43 3.09 11 3.09 34 3.09 62 3.09 50 3.09 53 3.09 41 3.10 60 0.749 0.500 0.500- 105 1.87 117 1.89 124 1.90 121 1.91 34 3.09 40 3.09 48 3.09 56 3.09 64 3.09 12 3.09 44 3.09 57 3.09 53 3.09 41 3.09 62 3.09 50 3.10 61 0.749 0.833 0.250- 111 1.87 115 1.89 125 1.90 127 1.91 47 3.09 41 3.09 57 3.09 13 3.09 45 3.09 49 3.09 33 3.09 48 3.09 52 3.09 64 3.09 51 3.09 63 3.10 62 0.751 0.667 0.750- 128 1.87 124 1.89 126 1.90 112 1.91 64 3.09 42 3.09 50 3.09 58 3.09 34 3.09 46 3.09 14 3.09 63 3.09 59 3.09 47 3.09 60 3.09 48 3.10 63 0.876 0.750 1.000- 78 1.87 122 1.89 127 1.90 126 1.91 13 3.09 51 3.09 59 3.09 11 3.09 3 3.09 15 3.09 47 3.09 62 3.09 58 3.09 14 3.09 57 3.09 61 3.10 64 0.874 0.750 0.500- 125 1.87 121 1.89 128 1.90 77 1.91 62 3.09 12 3.09 4 3.09 60 3.09 52 3.09 48 3.09 16 3.09 13 3.09 57 3.09 61 3.09 58 3.09 14 3.10 65 0.127 0.083 0.438- 20 1.87 8 1.89 1 1.90 4 1.91 66 0.123 0.417 0.938- 11 1.87 7 1.89 2 1.90 27 1.91 67 0.001 0.000 0.187- 1 1.87 13 1.89 3 1.90 49 1.91 68 0.999 0.000 0.687- 58 1.87 6 1.89 4 1.90 10 1.91 69 0.002 0.333 0.438- 8 1.87 12 1.89 5 1.90 56 1.91 70 0.998 0.167 0.938- 55 1.87 3 1.89 6 1.90 7 1.91 71 0.126 0.250 0.187- 21 1.87 1 1.89 7 1.90 5 1.91 72 0.124 0.250 0.687- 6 1.87 2 1.89 8 1.90 22 1.91 73 0.127 0.583 0.438- 28 1.87 16 1.89 9 1.90 12 1.91 74 0.123 0.917 0.938- 3 1.87 15 1.89 10 1.90 19 1.91 75 0.001 0.500 0.187- 9 1.87 5 1.89 11 1.90 57 1.91 76 0.999 0.500 0.687- 50 1.87 14 1.89 12 1.90 2 1.91 77 0.002 0.833 0.438- 16 1.87 4 1.89 13 1.90 64 1.91 78 0.998 0.667 0.938- 63 1.87 11 1.89 14 1.90 15 1.91 79 0.126 0.750 0.187- 29 1.87 9 1.89 15 1.90 13 1.91 80 0.124 0.750 0.687- 14 1.87 10 1.89 16 1.90 30 1.91 81 0.377 0.083 0.438- 36 1.87 24 1.89 17 1.90 20 1.91 82 0.373 0.417 0.938- 27 1.87 23 1.89 18 1.90 43 1.91 83 0.251 0.000 0.187- 17 1.87 29 1.89 19 1.90 1 1.91 84 0.249 0.000 0.687- 10 1.87 22 1.89 20 1.90 26 1.91 85 0.252 0.333 0.438- 24 1.87 28 1.89 21 1.90 8 1.91 86 0.248 0.167 0.938- 7 1.87 19 1.89 22 1.90 23 1.91 87 0.376 0.250 0.187- 37 1.87 17 1.89 23 1.90 21 1.91 88 0.374 0.250 0.687- 22 1.87 18 1.89 24 1.90 38 1.91 89 0.377 0.583 0.438- 44 1.87 32 1.89 25 1.90 28 1.91 90 0.373 0.917 0.938- 19 1.87 31 1.89 26 1.90 35 1.91 91 0.251 0.500 0.187- 25 1.87 21 1.89 27 1.90 9 1.91 92 0.249 0.500 0.687- 2 1.87 30 1.89 28 1.90 18 1.91 93 0.252 0.833 0.438- 32 1.87 20 1.89 29 1.90 16 1.91 94 0.248 0.667 0.938- 15 1.87 27 1.89 30 1.90 31 1.91 95 0.376 0.750 0.187- 45 1.87 25 1.89 31 1.90 29 1.91 96 0.374 0.750 0.687- 30 1.87 26 1.89 32 1.90 46 1.91 97 0.627 0.083 0.438- 52 1.87 40 1.89 33 1.90 36 1.91 98 0.623 0.417 0.938- 43 1.87 39 1.89 34 1.90 59 1.91 99 0.501 0.000 0.187- 33 1.87 45 1.89 35 1.90 17 1.91 100 0.499 0.000 0.687- 26 1.87 38 1.89 36 1.90 42 1.91 101 0.502 0.333 0.438- 40 1.87 44 1.89 37 1.90 24 1.91 102 0.498 0.167 0.938- 23 1.87 35 1.89 38 1.90 39 1.91 103 0.626 0.250 0.187- 53 1.87 33 1.89 39 1.90 37 1.91 104 0.624 0.250 0.687- 38 1.87 34 1.89 40 1.90 54 1.91 105 0.627 0.583 0.438- 60 1.87 48 1.89 41 1.90 44 1.91 106 0.623 0.917 0.938- 35 1.87 47 1.89 42 1.90 51 1.91 107 0.501 0.500 0.187- 41 1.87 37 1.89 43 1.90 25 1.91 108 0.499 0.500 0.687- 18 1.87 46 1.89 44 1.90 34 1.91 109 0.502 0.833 0.438- 48 1.87 36 1.89 45 1.90 32 1.91 110 0.498 0.667 0.938- 31 1.87 43 1.89 46 1.90 47 1.91 111 0.626 0.750 0.187- 61 1.87 41 1.89 47 1.90 45 1.91 112 0.624 0.750 0.687- 46 1.87 42 1.89 48 1.90 62 1.91 113 0.877 0.083 0.438- 4 1.87 56 1.89 49 1.90 52 1.91 114 0.873 0.417 0.938- 59 1.87 55 1.89 50 1.90 11 1.91 115 0.751 0.000 0.187- 49 1.87 61 1.89 51 1.90 33 1.91 116 0.749 0.000 0.687- 42 1.87 54 1.89 52 1.90 58 1.91 117 0.752 0.333 0.438- 56 1.87 60 1.89 53 1.90 40 1.91 118 0.748 0.167 0.938- 39 1.87 51 1.89 54 1.90 55 1.91 119 0.876 0.250 0.187- 5 1.87 49 1.89 55 1.90 53 1.91 120 0.874 0.250 0.687- 54 1.87 50 1.89 56 1.90 6 1.91 121 0.877 0.583 0.438- 12 1.87 64 1.89 57 1.90 60 1.91 122 0.873 0.917 0.938- 51 1.87 63 1.89 58 1.90 3 1.91 123 0.751 0.500 0.187- 57 1.87 53 1.89 59 1.90 41 1.91 124 0.749 0.500 0.687- 34 1.87 62 1.89 60 1.90 50 1.91 125 0.752 0.833 0.438- 64 1.87 52 1.89 61 1.90 48 1.91 126 0.748 0.667 0.938- 47 1.87 59 1.89 62 1.90 63 1.91 127 0.876 0.750 0.187- 13 1.87 57 1.89 63 1.90 61 1.91 128 0.874 0.750 0.687- 62 1.87 58 1.89 64 1.90 14 1.91 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) 0.124402000 0.083333500 0.249905000 0.125598000 0.416667000 0.749905000 0.000575319 0.000000000 0.999848000 0.999424681 0.000000130 0.499848000 0.999401727 0.333333000 0.249905000 0.000598273 0.166667000 0.749905000 0.125575000 0.250000000 0.999848000 0.124425000 0.250000000 0.499848000 0.124402000 0.583333000 0.249905000 0.125598000 0.916667000 0.749905000 0.000575319 0.500000000 0.999848000 0.999424681 0.500000000 0.499848000 0.999401727 0.833333000 0.249905000 0.000598273 0.666667000 0.749905000 0.125575000 0.750000000 0.999848000 0.124425000 0.750000000 0.499848000 0.374402000 0.083333500 0.249905000 0.375598000 0.416667000 0.749905000 0.250575000 0.000000000 0.999848000 0.249425000 0.000000130 0.499848000 0.249402000 0.333333000 0.249905000 0.250598000 0.166667000 0.749905000 0.375575000 0.250000000 0.999848000 0.374425000 0.250000000 0.499848000 0.374402000 0.583333000 0.249905000 0.375598000 0.916667000 0.749905000 0.250575000 0.500000000 0.999848000 0.249425000 0.500000000 0.499848000 0.249402000 0.833333000 0.249905000 0.250598000 0.666667000 0.749905000 0.375575000 0.750000000 0.999848000 0.374425000 0.750000000 0.499848000 0.624402000 0.083333500 0.249905000 0.625598000 0.416667000 0.749905000 0.500575000 0.000000000 0.999848000 0.499425000 0.000000130 0.499848000 0.499402000 0.333333000 0.249905000 0.500598000 0.166667000 0.749905000 0.625575000 0.250000000 0.999848000 0.624425000 0.250000000 0.499848000 0.624402000 0.583333000 0.249905000 0.625598000 0.916667000 0.749905000 0.500575000 0.500000000 0.999848000 0.499425000 0.500000000 0.499848000 0.499402000 0.833333000 0.249905000 0.500598000 0.666667000 0.749905000 0.625575000 0.750000000 0.999848000 0.624425000 0.750000000 0.499848000 0.874402000 0.083333500 0.249905000 0.875598000 0.416667000 0.749905000 0.750575000 0.000000000 0.999848000 0.749425000 0.000000130 0.499848000 0.749402000 0.333333000 0.249905000 0.750598000 0.166667000 0.749905000 0.875575000 0.250000000 0.999848000 0.874425000 0.250000000 0.499848000 0.874402000 0.583333000 0.249905000 0.875598000 0.916667000 0.749905000 0.750575000 0.500000000 0.999848000 0.749425000 0.500000000 0.499848000 0.749402000 0.833333000 0.249905000 0.750598000 0.666667000 0.749905000 0.875575000 0.750000000 0.999848000 0.874425000 0.750000000 0.499848000 0.126619000 0.083333500 0.437941000 0.123381000 0.416667000 0.937941000 0.001303240 0.000000000 0.187296000 0.998696760 0.000000006 0.687296000 0.001619150 0.333333000 0.437941000 0.998380850 0.166667000 0.937941000 0.126303000 0.250000000 0.187296000 0.123697000 0.250000000 0.687296000 0.126619000 0.583333000 0.437941000 0.123381000 0.916667000 0.937941000 0.001303240 0.500000000 0.187296000 0.998696760 0.500000000 0.687296000 0.001619150 0.833333000 0.437941000 0.998380850 0.666667000 0.937941000 0.126303000 0.750000000 0.187296000 0.123697000 0.750000000 0.687296000 0.376619000 0.083333500 0.437941000 0.373381000 0.416667000 0.937941000 0.251303000 0.000000000 0.187296000 0.248697000 0.000000006 0.687296000 0.251619000 0.333333000 0.437941000 0.248381000 0.166667000 0.937941000 0.376303000 0.250000000 0.187296000 0.373697000 0.250000000 0.687296000 0.376619000 0.583333000 0.437941000 0.373381000 0.916667000 0.937941000 0.251303000 0.500000000 0.187296000 0.248697000 0.500000000 0.687296000 0.251619000 0.833333000 0.437941000 0.248381000 0.666667000 0.937941000 0.376303000 0.750000000 0.187296000 0.373697000 0.750000000 0.687296000 0.626619000 0.083333500 0.437941000 0.623381000 0.416667000 0.937941000 0.501303000 0.000000000 0.187296000 0.498697000 0.000000006 0.687296000 0.501619000 0.333333000 0.437941000 0.498381000 0.166667000 0.937941000 0.626303000 0.250000000 0.187296000 0.623697000 0.250000000 0.687296000 0.626619000 0.583333000 0.437941000 0.623381000 0.916667000 0.937941000 0.501303000 0.500000000 0.187296000 0.498697000 0.500000000 0.687296000 0.501619000 0.833333000 0.437941000 0.498381000 0.666667000 0.937941000 0.626303000 0.750000000 0.187296000 0.623697000 0.750000000 0.687296000 0.876619000 0.083333500 0.437941000 0.873381000 0.416667000 0.937941000 0.751303000 0.000000000 0.187296000 0.748697000 0.000000006 0.687296000 0.751619000 0.333333000 0.437941000 0.748381000 0.166667000 0.937941000 0.876303000 0.250000000 0.187296000 0.873697000 0.250000000 0.687296000 0.876619000 0.583333000 0.437941000 0.873381000 0.916667000 0.937941000 0.751303000 0.500000000 0.187296000 0.748697000 0.500000000 0.687296000 0.751619000 0.833333000 0.437941000 0.748381000 0.666667000 0.937941000 0.876303000 0.750000000 0.187296000 0.873697000 0.750000000 0.687296000 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 ---------------------------------------------------------------------------------------- KPOINTS: some comment make VASP happy Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 3 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.026985746 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.031160511 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.032971308 0.000000000 0.000000000 0.333333333 Length of vectors 0.026985746 0.031160511 0.032971308 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 14 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 0.000000 0.000000 0.333333 2.000000 0.333333 0.000000 0.333333 2.000000 -0.333333 0.000000 0.333333 2.000000 0.000000 0.333333 0.333333 2.000000 0.000000 -0.333333 0.333333 2.000000 0.333333 0.333333 0.333333 2.000000 -0.333333 -0.333333 0.333333 2.000000 -0.333333 0.333333 -0.333333 2.000000 0.333333 -0.333333 -0.333333 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.026986 0.000000 0.000000 2.000000 0.000000 0.031161 0.000000 2.000000 0.026986 0.031161 0.000000 2.000000 -0.026986 0.031161 0.000000 2.000000 0.000000 0.000000 0.032971 2.000000 0.026986 0.000000 0.032971 2.000000 -0.026986 0.000000 0.032971 2.000000 0.000000 0.031161 0.032971 2.000000 0.000000 -0.031161 0.032971 2.000000 0.026986 0.031161 0.032971 2.000000 -0.026986 -0.031161 0.032971 2.000000 -0.026986 0.031161 -0.032971 2.000000 0.026986 -0.031161 -0.032971 2.000000 Subroutine IBZKPT_HF returns following result: ============================================== Found 27 k-points in 1st BZ the following 27 k-points will be used (e.g. in the exchange kernel) Following reciprocal coordinates: # in IRBZ 0.000000 0.000000 0.000000 0.03703704 1 t-inv F 0.333333 0.000000 0.000000 0.03703704 2 t-inv F 0.000000 0.333333 0.000000 0.03703704 3 t-inv F 0.333333 0.333333 0.000000 0.03703704 4 t-inv F -0.333333 0.333333 0.000000 0.03703704 5 t-inv F 0.000000 0.000000 0.333333 0.03703704 6 t-inv F 0.333333 0.000000 0.333333 0.03703704 7 t-inv F -0.333333 0.000000 0.333333 0.03703704 8 t-inv F 0.000000 0.333333 0.333333 0.03703704 9 t-inv F 0.000000 -0.333333 0.333333 0.03703704 10 t-inv F 0.333333 0.333333 0.333333 0.03703704 11 t-inv F -0.333333 -0.333333 0.333333 0.03703704 12 t-inv F -0.333333 0.333333 -0.333333 0.03703704 13 t-inv F 0.333333 -0.333333 -0.333333 0.03703704 14 t-inv F -0.333333 -0.000000 -0.000000 0.03703704 2 t-inv T -0.000000 -0.333333 -0.000000 0.03703704 3 t-inv T -0.333333 -0.333333 -0.000000 0.03703704 4 t-inv T 0.333333 -0.333333 -0.000000 0.03703704 5 t-inv T -0.000000 -0.000000 -0.333333 0.03703704 6 t-inv T -0.333333 -0.000000 -0.333333 0.03703704 7 t-inv T 0.333333 -0.000000 -0.333333 0.03703704 8 t-inv T -0.000000 -0.333333 -0.333333 0.03703704 9 t-inv T -0.000000 0.333333 -0.333333 0.03703704 10 t-inv T -0.333333 -0.333333 -0.333333 0.03703704 11 t-inv T 0.333333 0.333333 -0.333333 0.03703704 12 t-inv T 0.333333 -0.333333 0.333333 0.03703704 13 t-inv T -0.333333 0.333333 0.333333 0.03703704 14 t-inv T -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 14 k-points in BZ NKDIM = 14 number of bands NBANDS= 321 number of dos NEDOS = 301 number of ions NIONS = 128 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 411600 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 10500 dimension x,y,z NGX = 84 NGY = 70 NGZ = 70 dimension x,y,z NGXF= 168 NGYF= 140 NGZF= 140 support grid NGXF= 168 NGYF= 140 NGZF= 140 ions per type = 64 64 NGX,Y,Z is equivalent to a cutoff of 11.31, 10.88, 11.51 a.u. NGXF,Y,Z is equivalent to a cutoff of 22.61, 21.76, 23.02 a.u. SYSTEM = unknown system POSCAR = some random comment to make VASP happy Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 1 job : 0-new 1-cont 2-samecut ICHARG = 0 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 20.14 17.44 16.49*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps EDIFF = 0.1E-08 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 Ionic relaxation EDIFFG = 0.1E-07 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 3 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.349E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 28.09 12.01 Ionic Valenz ZVAL = 4.00 4.00 Atomic Wigner-Seitz radii RWIGS = -1.00 -1.00 virtual crystal weights VCA = 1.00 1.00 NELECT = 512.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 0; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.78E-12 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 10.44 70.43 Fermi-wavevector in a.u.,A,eV,Ry = 1.189171 2.247208 19.240389 1.414129 Thomas-Fermi vector in A = 2.325285 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= T determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 65 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1335.86 direct lattice vectors reciprocal lattice vectors 12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000 0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000 0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925 length of vectors 12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925 old parameters found on file WAVECAR: energy-cutoff : 400.00 volume of cell : 1325.19 direct lattice vectors reciprocal lattice vectors 12.319600105 0.000000000 0.000000000 0.081171466 0.000000000 0.000000000 0.000000000 10.669086456 0.000000000 0.000000000 0.093728737 0.000000000 0.000000000 0.000000000 10.082200050 0.000000000 0.000000000 0.099184701 length of vectors k-points in units of 2pi/SCALE and weight: some comment make VASP happy 0.00000000 0.00000000 0.00000000 0.037 0.02698575 0.00000000 0.00000000 0.074 0.00000000 0.03116051 0.00000000 0.074 0.02698575 0.03116051 0.00000000 0.074 -0.02698575 0.03116051 0.00000000 0.074 0.00000000 0.00000000 0.03297131 0.074 0.02698575 0.00000000 0.03297131 0.074 -0.02698575 0.00000000 0.03297131 0.074 0.00000000 0.03116051 0.03297131 0.074 0.00000000 -0.03116051 0.03297131 0.074 0.02698575 0.03116051 0.03297131 0.074 -0.02698575 -0.03116051 0.03297131 0.074 -0.02698575 0.03116051 -0.03297131 0.074 0.02698575 -0.03116051 -0.03297131 0.074 k-points in reciprocal lattice and weights: some comment make VASP happy 0.00000000 0.00000000 0.00000000 0.037 0.33333333 0.00000000 0.00000000 0.074 0.00000000 0.33333333 0.00000000 0.074 0.33333333 0.33333333 0.00000000 0.074 -0.33333333 0.33333333 0.00000000 0.074 0.00000000 0.00000000 0.33333333 0.074 0.33333333 0.00000000 0.33333333 0.074 -0.33333333 0.00000000 0.33333333 0.074 0.00000000 0.33333333 0.33333333 0.074 0.00000000 -0.33333333 0.33333333 0.074 0.33333333 0.33333333 0.33333333 0.074 -0.33333333 -0.33333333 0.33333333 0.074 -0.33333333 0.33333333 -0.33333333 0.074 0.33333333 -0.33333333 -0.33333333 0.074 position of ions in fractional coordinates (direct lattice) 0.12440200 0.08333350 0.24990500 0.12559800 0.41666700 0.74990500 0.00057532 0.00000000 0.99984800 0.99942468 0.00000013 0.49984800 0.99940173 0.33333300 0.24990500 0.00059827 0.16666700 0.74990500 0.12557500 0.25000000 0.99984800 0.12442500 0.25000000 0.49984800 0.12440200 0.58333300 0.24990500 0.12559800 0.91666700 0.74990500 0.00057532 0.50000000 0.99984800 0.99942468 0.50000000 0.49984800 0.99940173 0.83333300 0.24990500 0.00059827 0.66666700 0.74990500 0.12557500 0.75000000 0.99984800 0.12442500 0.75000000 0.49984800 0.37440200 0.08333350 0.24990500 0.37559800 0.41666700 0.74990500 0.25057500 0.00000000 0.99984800 0.24942500 0.00000013 0.49984800 0.24940200 0.33333300 0.24990500 0.25059800 0.16666700 0.74990500 0.37557500 0.25000000 0.99984800 0.37442500 0.25000000 0.49984800 0.37440200 0.58333300 0.24990500 0.37559800 0.91666700 0.74990500 0.25057500 0.50000000 0.99984800 0.24942500 0.50000000 0.49984800 0.24940200 0.83333300 0.24990500 0.25059800 0.66666700 0.74990500 0.37557500 0.75000000 0.99984800 0.37442500 0.75000000 0.49984800 0.62440200 0.08333350 0.24990500 0.62559800 0.41666700 0.74990500 0.50057500 0.00000000 0.99984800 0.49942500 0.00000013 0.49984800 0.49940200 0.33333300 0.24990500 0.50059800 0.16666700 0.74990500 0.62557500 0.25000000 0.99984800 0.62442500 0.25000000 0.49984800 0.62440200 0.58333300 0.24990500 0.62559800 0.91666700 0.74990500 0.50057500 0.50000000 0.99984800 0.49942500 0.50000000 0.49984800 0.49940200 0.83333300 0.24990500 0.50059800 0.66666700 0.74990500 0.62557500 0.75000000 0.99984800 0.62442500 0.75000000 0.49984800 0.87440200 0.08333350 0.24990500 0.87559800 0.41666700 0.74990500 0.75057500 0.00000000 0.99984800 0.74942500 0.00000013 0.49984800 0.74940200 0.33333300 0.24990500 0.75059800 0.16666700 0.74990500 0.87557500 0.25000000 0.99984800 0.87442500 0.25000000 0.49984800 0.87440200 0.58333300 0.24990500 0.87559800 0.91666700 0.74990500 0.75057500 0.50000000 0.99984800 0.74942500 0.50000000 0.49984800 0.74940200 0.83333300 0.24990500 0.75059800 0.66666700 0.74990500 0.87557500 0.75000000 0.99984800 0.87442500 0.75000000 0.49984800 0.12661900 0.08333350 0.43794100 0.12338100 0.41666700 0.93794100 0.00130324 0.00000000 0.18729600 0.99869676 0.00000001 0.68729600 0.00161915 0.33333300 0.43794100 0.99838085 0.16666700 0.93794100 0.12630300 0.25000000 0.18729600 0.12369700 0.25000000 0.68729600 0.12661900 0.58333300 0.43794100 0.12338100 0.91666700 0.93794100 0.00130324 0.50000000 0.18729600 0.99869676 0.50000000 0.68729600 0.00161915 0.83333300 0.43794100 0.99838085 0.66666700 0.93794100 0.12630300 0.75000000 0.18729600 0.12369700 0.75000000 0.68729600 0.37661900 0.08333350 0.43794100 0.37338100 0.41666700 0.93794100 0.25130300 0.00000000 0.18729600 0.24869700 0.00000001 0.68729600 0.25161900 0.33333300 0.43794100 0.24838100 0.16666700 0.93794100 0.37630300 0.25000000 0.18729600 0.37369700 0.25000000 0.68729600 0.37661900 0.58333300 0.43794100 0.37338100 0.91666700 0.93794100 0.25130300 0.50000000 0.18729600 0.24869700 0.50000000 0.68729600 0.25161900 0.83333300 0.43794100 0.24838100 0.66666700 0.93794100 0.37630300 0.75000000 0.18729600 0.37369700 0.75000000 0.68729600 0.62661900 0.08333350 0.43794100 0.62338100 0.41666700 0.93794100 0.50130300 0.00000000 0.18729600 0.49869700 0.00000001 0.68729600 0.50161900 0.33333300 0.43794100 0.49838100 0.16666700 0.93794100 0.62630300 0.25000000 0.18729600 0.62369700 0.25000000 0.68729600 0.62661900 0.58333300 0.43794100 0.62338100 0.91666700 0.93794100 0.50130300 0.50000000 0.18729600 0.49869700 0.50000000 0.68729600 0.50161900 0.83333300 0.43794100 0.49838100 0.66666700 0.93794100 0.62630300 0.75000000 0.18729600 0.62369700 0.75000000 0.68729600 0.87661900 0.08333350 0.43794100 0.87338100 0.41666700 0.93794100 0.75130300 0.00000000 0.18729600 0.74869700 0.00000001 0.68729600 0.75161900 0.33333300 0.43794100 0.74838100 0.16666700 0.93794100 0.87630300 0.25000000 0.18729600 0.87369700 0.25000000 0.68729600 0.87661900 0.58333300 0.43794100 0.87338100 0.91666700 0.93794100 0.75130300 0.50000000 0.18729600 0.74869700 0.50000000 0.68729600 0.75161900 0.83333300 0.43794100 0.74838100 0.66666700 0.93794100 0.87630300 0.75000000 0.18729600 0.87369700 0.75000000 0.68729600 position of ions in cartesian coordinates (Angst): 1.53663838 0.89144345 2.52648957 1.55141162 4.45721190 7.58138957 0.00710646 0.00000000 10.10826331 12.34509354 0.00000139 5.05336331 12.34481001 3.56576310 2.52648957 0.00738999 1.78288690 7.58138957 1.55112751 2.67432500 10.10826331 1.53692249 2.67432500 5.05336331 1.53663838 6.24008810 2.52648957 1.55141162 9.80586190 7.58138957 0.00710646 5.34865000 10.10826331 12.34509354 5.34865000 5.05336331 12.34481001 8.91441310 2.52648957 0.00738999 7.13153690 7.58138957 1.55112751 8.02297500 10.10826331 1.53692249 8.02297500 5.05336331 4.62468838 0.89144345 2.52648957 4.63946162 4.45721190 7.58138957 3.09515251 0.00000000 10.10826331 3.08094749 0.00000139 5.05336331 3.08066338 3.56576310 2.52648957 3.09543662 1.78288690 7.58138957 4.63917751 2.67432500 10.10826331 4.62497249 2.67432500 5.05336331 4.62468838 6.24008810 2.52648957 4.63946162 9.80586190 7.58138957 3.09515251 5.34865000 10.10826331 3.08094749 5.34865000 5.05336331 3.08066338 8.91441310 2.52648957 3.09543662 7.13153690 7.58138957 4.63917751 8.02297500 10.10826331 4.62497249 8.02297500 5.05336331 7.71273838 0.89144345 2.52648957 7.72751162 4.45721190 7.58138957 6.18320251 0.00000000 10.10826331 6.16899749 0.00000139 5.05336331 6.16871338 3.56576310 2.52648957 6.18348662 1.78288690 7.58138957 7.72722751 2.67432500 10.10826331 7.71302249 2.67432500 5.05336331 7.71273838 6.24008810 2.52648957 7.72751162 9.80586190 7.58138957 6.18320251 5.34865000 10.10826331 6.16899749 5.34865000 5.05336331 6.16871338 8.91441310 2.52648957 6.18348662 7.13153690 7.58138957 7.72722751 8.02297500 10.10826331 7.71302249 8.02297500 5.05336331 10.80078838 0.89144345 2.52648957 10.81556162 4.45721190 7.58138957 9.27125251 0.00000000 10.10826331 9.25704749 0.00000139 5.05336331 9.25676338 3.56576310 2.52648957 9.27153662 1.78288690 7.58138957 10.81527751 2.67432500 10.10826331 10.80107249 2.67432500 5.05336331 10.80078838 6.24008810 2.52648957 10.81556162 9.80586190 7.58138957 9.27125251 5.34865000 10.10826331 9.25704749 5.34865000 5.05336331 9.25676338 8.91441310 2.52648957 9.27153662 7.13153690 7.58138957 10.81527751 8.02297500 10.10826331 10.80107249 8.02297500 5.05336331 1.56402321 0.89144345 4.42749592 1.52402679 4.45721190 9.48239592 0.01609788 0.00000000 1.89352510 12.33610212 0.00000007 6.94842510 0.02000006 3.56576310 4.42749592 12.33219994 1.78288690 9.48239592 1.56011992 2.67432500 1.89352510 1.52793008 2.67432500 6.94842510 1.56402321 6.24008810 4.42749592 1.52402679 9.80586190 9.48239592 0.01609788 5.34865000 1.89352510 12.33610212 5.34865000 6.94842510 0.02000006 8.91441310 4.42749592 12.33219994 7.13153690 9.48239592 1.56011992 8.02297500 1.89352510 1.52793008 8.02297500 6.94842510 4.65207321 0.89144345 4.42749592 4.61207679 4.45721190 9.48239592 3.10414492 0.00000000 1.89352510 3.07195508 0.00000007 6.94842510 3.10804821 3.56576310 4.42749592 3.06805179 1.78288690 9.48239592 4.64816992 2.67432500 1.89352510 4.61598008 2.67432500 6.94842510 4.65207321 6.24008810 4.42749592 4.61207679 9.80586190 9.48239592 3.10414492 5.34865000 1.89352510 3.07195508 5.34865000 6.94842510 3.10804821 8.91441310 4.42749592 3.06805179 7.13153690 9.48239592 4.64816992 8.02297500 1.89352510 4.61598008 8.02297500 6.94842510 7.74012321 0.89144345 4.42749592 7.70012679 4.45721190 9.48239592 6.19219492 0.00000000 1.89352510 6.16000508 0.00000007 6.94842510 6.19609821 3.56576310 4.42749592 6.15610179 1.78288690 9.48239592 7.73621992 2.67432500 1.89352510 7.70403008 2.67432500 6.94842510 7.74012321 6.24008810 4.42749592 7.70012679 9.80586190 9.48239592 6.19219492 5.34865000 1.89352510 6.16000508 5.34865000 6.94842510 6.19609821 8.91441310 4.42749592 6.15610179 7.13153690 9.48239592 7.73621992 8.02297500 1.89352510 7.70403008 8.02297500 6.94842510 10.82817321 0.89144345 4.42749592 10.78817679 4.45721190 9.48239592 9.28024492 0.00000000 1.89352510 9.24805508 0.00000007 6.94842510 9.28414821 3.56576310 4.42749592 9.24415179 1.78288690 9.48239592 10.82426992 2.67432500 1.89352510 10.79208008 2.67432500 6.94842510 10.82817321 6.24008810 4.42749592 10.78817679 9.80586190 9.48239592 9.28024492 5.34865000 1.89352510 9.24805508 5.34865000 6.94842510 9.28414821 8.91441310 4.42749592 9.24415179 7.13153690 9.48239592 10.82426992 8.02297500 1.89352510 10.79208008 8.02297500 6.94842510 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 24247 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 24248 k-point 3 : 0.0000 0.3333 0.0000 plane waves: 24261 k-point 4 : 0.3333 0.3333 0.0000 plane waves: 24297 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 24297 k-point 6 : 0.0000 0.0000 0.3333 plane waves: 24299 k-point 7 : 0.3333 0.0000 0.3333 plane waves: 24272 k-point 8 : -0.3333 0.0000 0.3333 plane waves: 24272 k-point 9 : 0.0000 0.3333 0.3333 plane waves: 24251 k-point 10 : 0.0000-0.3333 0.3333 plane waves: 24251 k-point 11 : 0.3333 0.3333 0.3333 plane waves: 24258 k-point 12 : -0.3333-0.3333 0.3333 plane waves: 24258 k-point 13 : -0.3333 0.3333-0.3333 plane waves: 24258 k-point 14 : 0.3333-0.3333-0.3333 plane waves: 24258 maximum and minimum number of plane-waves per node : 24299 24247 maximum number of plane-waves: 24299 maximum index in each direction: IXMAX= 20 IYMAX= 17 IZMAX= 16 IXMIN= -20 IYMIN= -17 IZMIN= -16 serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 2261005. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 93308. kBytes fftplans : 113644. kBytes grid : 202836. kBytes one-center: 393. kBytes wavefun : 1820824. kBytes INWAV: cpu time 0.9520: real time 3.3363 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 10009 (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 0.0755: real time 0.0755 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.0730: real time 0.0731 SETDIJ: cpu time 0.0789: real time 0.0790 EDDAV: cpu time 17.9667: real time 18.0169 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 0.9099: real time 0.9107 MIXING: cpu time 0.0726: real time 0.0727 -------------------------------------------- LOOP: cpu time 19.1066: real time 19.1580 eigenvalue-minimisations : 10494 total energy-change (2. order) :-0.9533263E+03 (-0.1185444E+03) number of electron 512.0000033 magnetization augmentation part -8.0573224 magnetization Broyden mixing: rms(total) = 0.21765E+01 rms(broyden)= 0.21764E+01 rms(prec ) = 0.22202E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.25325252 -Hartree energ DENC = -2058.28633508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.02439379 PAW double counting = 85174.14292565 -84095.47983981 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1103.98605510 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.32625533 eV energy without entropy = -953.32625533 energy(sigma->0) = -953.32625533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- POTLOK: cpu time 0.0666: real time 0.0667 SETDIJ: cpu time 0.0826: real time 0.0827 EDDAV: cpu time 17.9095: real time 17.9568 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.7742: real time 0.7749 MIXING: cpu time 0.0692: real time 0.0693 -------------------------------------------- LOOP: cpu time 18.9075: real time 18.9559 eigenvalue-minimisations : 10646 total energy-change (2. order) :-0.1091411E+02 (-0.1231422E+02) number of electron 512.0000035 magnetization augmentation part -7.7959275 magnetization Broyden mixing: rms(total) = 0.16348E+01 rms(broyden)= 0.16348E+01 rms(prec ) = 0.16564E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7256 1.7256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.25325252 -Hartree energ DENC = -2039.97522509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.75359277 PAW double counting = 80488.38099041 -79409.58453203 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1075.89826284 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.24036608 eV energy without entropy = -964.24036608 energy(sigma->0) = -964.24036608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- POTLOK: cpu time 0.0636: real time 0.0637 SETDIJ: cpu time 0.0810: real time 0.0811 EDDAV: cpu time 17.7621: real time 17.8057 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 0.7806: real time 0.7814 MIXING: cpu time 0.0499: real time 0.0499 -------------------------------------------- LOOP: cpu time 18.7425: real time 18.7872 eigenvalue-minimisations : 10574 total energy-change (2. order) : 0.3970618E+00 (-0.3605581E+00) number of electron 512.0000035 magnetization augmentation part -7.8994681 magnetization Broyden mixing: rms(total) = 0.55368E+00 rms(broyden)= 0.55368E+00 rms(prec ) = 0.55488E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7333 0.9833 2.4834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.25325252 -Hartree energ DENC = -2061.97513467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.37968885 PAW double counting = 70773.70861530 -69695.33032999 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1097.08731124 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.84330426 eV energy without entropy = -963.84330426 energy(sigma->0) = -963.84330426 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- POTLOK: cpu time 0.0552: real time 0.0553 SETDIJ: cpu time 0.0812: real time 0.0812 EDDAV: cpu time 18.1961: real time 18.2417 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.7380: real time 0.7394 MIXING: cpu time 0.0458: real time 0.0458 -------------------------------------------- LOOP: cpu time 19.1217: real time 19.1689 eigenvalue-minimisations : 10935 total energy-change (2. order) :-0.5918350E-01 (-0.6011118E-01) number of electron 512.0000034 magnetization augmentation part -7.9156869 magnetization Broyden mixing: rms(total) = 0.10425E+00 rms(broyden)= 0.10424E+00 rms(prec ) = 0.11896E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6073 2.4897 0.9982 1.3341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.25325252 -Hartree energ DENC = -2062.71240540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.43019666 PAW double counting = 66201.90238030 -65123.70802397 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1097.89881964 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.90248776 eV energy without entropy = -963.90248776 energy(sigma->0) = -963.90248776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- POTLOK: cpu time 0.0527: real time 0.0528 SETDIJ: cpu time 0.0778: real time 0.0779 EDDAV: cpu time 17.5279: real time 17.5686 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.7698: real time 0.7702 MIXING: cpu time 0.0557: real time 0.0557 -------------------------------------------- LOOP: cpu time 18.4892: real time 18.5306 eigenvalue-minimisations : 10495 total energy-change (2. order) : 0.2296231E-01 (-0.9236368E-02) number of electron 512.0000034 magnetization augmentation part -7.8789850 magnetization Broyden mixing: rms(total) = 0.38424E-01 rms(broyden)= 0.38419E-01 rms(prec ) = 0.40357E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6202 2.6077 0.9711 1.4510 1.4510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.25325252 -Hartree energ DENC = -2057.90660371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.06273106 PAW double counting = 65972.23950727 -64894.03255141 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1093.47084633 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.87952545 eV energy without entropy = -963.87952545 energy(sigma->0) = -963.87952545 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.0608: real time 0.0608 SETDIJ: cpu time 0.0791: real time 0.0792 EDDAV: cpu time 17.6962: real time 17.7356 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.8081: real time 0.8089 MIXING: cpu time 0.0675: real time 0.0677 -------------------------------------------- LOOP: cpu time 18.7171: real time 18.7577 eigenvalue-minimisations : 10447 total energy-change (2. order) :-0.3858287E-03 (-0.1237840E-02) number of electron 512.0000034 magnetization augmentation part -7.8840543 magnetization Broyden mixing: rms(total) = 0.12229E-01 rms(broyden)= 0.12228E-01 rms(prec ) = 0.13270E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5471 2.5526 1.5353 1.5353 1.0561 1.0561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.25325252 -Hartree energ DENC = -2059.10263148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.15176613 PAW double counting = 65827.07756760 -64748.87496180 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.58180325 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.87991128 eV energy without entropy = -963.87991128 energy(sigma->0) = -963.87991128 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.0705: real time 0.0707 SETDIJ: cpu time 0.0840: real time 0.0841 EDDAV: cpu time 18.0522: real time 18.0931 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 0.7482: real time 0.7492 MIXING: cpu time 0.0485: real time 0.0486 -------------------------------------------- LOOP: cpu time 19.0089: real time 19.0512 eigenvalue-minimisations : 10680 total energy-change (2. order) : 0.1156905E-03 (-0.1249051E-03) number of electron 512.0000034 magnetization augmentation part -7.8827463 magnetization Broyden mixing: rms(total) = 0.30268E-02 rms(broyden)= 0.30263E-02 rms(prec ) = 0.32247E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4939 2.5725 1.6657 1.6657 0.9218 1.0687 1.0687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.25325252 -Hartree energ DENC = -2058.81965486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.13166591 PAW double counting = 65884.48498576 -64806.27638517 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.31304775 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.87979559 eV energy without entropy = -963.87979559 energy(sigma->0) = -963.87979559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.0487: real time 0.0487 SETDIJ: cpu time 0.0818: real time 0.0820 EDDAV: cpu time 17.5661: real time 17.6098 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 0.8505: real time 0.8511 MIXING: cpu time 0.0886: real time 0.0887 -------------------------------------------- LOOP: cpu time 18.6412: real time 18.6859 eigenvalue-minimisations : 10424 total energy-change (2. order) :-0.9597680E-05 (-0.1425319E-04) number of electron 512.0000034 magnetization augmentation part -7.8827179 magnetization Broyden mixing: rms(total) = 0.15695E-02 rms(broyden)= 0.15694E-02 rms(prec ) = 0.17027E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4436 2.5480 1.6486 1.6486 0.9938 0.9938 1.1362 1.1362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.25325252 -Hartree energ DENC = -2058.82465233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.13243121 PAW double counting = 65885.53838429 -64807.32871272 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.31619935 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.87980519 eV energy without entropy = -963.87980519 energy(sigma->0) = -963.87980519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.0604: real time 0.0604 SETDIJ: cpu time 0.0802: real time 0.0803 EDDAV: cpu time 17.8454: real time 17.8843 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.7526: real time 0.7535 MIXING: cpu time 0.0690: real time 0.0691 -------------------------------------------- LOOP: cpu time 18.8131: real time 18.8530 eigenvalue-minimisations : 10576 total energy-change (2. order) : 0.8009042E-06 (-0.2257130E-05) number of electron 512.0000034 magnetization augmentation part -7.8822897 magnetization Broyden mixing: rms(total) = 0.66509E-03 rms(broyden)= 0.66494E-03 rms(prec ) = 0.69163E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4719 2.5523 1.9010 1.9010 0.9589 1.0424 1.1647 1.1275 1.1275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.25325252 -Hartree energ DENC = -2058.77781256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.12924709 PAW double counting = 65894.96815893 -64816.75752478 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.27158191 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.87980439 eV energy without entropy = -963.87980439 energy(sigma->0) = -963.87980439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.0624: real time 0.0624 SETDIJ: cpu time 0.0819: real time 0.0820 EDDAV: cpu time 17.6512: real time 17.6923 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 0.7906: real time 0.7912 MIXING: cpu time 0.0601: real time 0.0599 -------------------------------------------- LOOP: cpu time 18.6515: real time 18.6932 eigenvalue-minimisations : 10408 total energy-change (2. order) : 0.3415962E-06 (-0.3147777E-06) number of electron 512.0000034 magnetization augmentation part -7.8824110 magnetization Broyden mixing: rms(total) = 0.25318E-03 rms(broyden)= 0.25316E-03 rms(prec ) = 0.27206E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4739 2.5277 2.5277 1.6036 1.6036 1.0591 1.0591 0.9658 0.9594 0.9594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.25325252 -Hartree energ DENC = -2058.78832731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.13037216 PAW double counting = 65898.67521508 -64820.46398908 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.28038008 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.87980405 eV energy without entropy = -963.87980405 energy(sigma->0) = -963.87980405 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.0565: real time 0.0565 SETDIJ: cpu time 0.0807: real time 0.0808 EDDAV: cpu time 17.4246: real time 17.4724 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 0.7540: real time 0.7561 MIXING: cpu time 0.0508: real time 0.0513 -------------------------------------------- LOOP: cpu time 18.3722: real time 18.4226 eigenvalue-minimisations : 10320 total energy-change (2. order) :-0.1137507E-06 (-0.4652711E-07) number of electron 512.0000034 magnetization augmentation part -7.8823253 magnetization Broyden mixing: rms(total) = 0.72615E-04 rms(broyden)= 0.72597E-04 rms(prec ) = 0.77298E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4511 2.6087 2.6087 1.6415 1.6415 1.0533 1.0533 0.9252 0.9252 1.0268 1.0268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.25325252 -Hartree energ DENC = -2058.77237453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.12931961 PAW double counting = 65900.58158243 -64822.37006613 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.26518945 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.87980416 eV energy without entropy = -963.87980416 energy(sigma->0) = -963.87980416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.0516: real time 0.0517 SETDIJ: cpu time 0.0798: real time 0.0799 EDDAV: cpu time 18.0982: real time 18.1415 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 0.7572: real time 0.7595 MIXING: cpu time 0.0586: real time 0.0588 -------------------------------------------- LOOP: cpu time 19.0509: real time 19.0969 eigenvalue-minimisations : 10799 total energy-change (2. order) : 0.4654748E-07 (-0.5110607E-08) number of electron 512.0000034 magnetization augmentation part -7.8823122 magnetization Broyden mixing: rms(total) = 0.59086E-04 rms(broyden)= 0.59082E-04 rms(prec ) = 0.63421E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4803 2.7114 2.5577 1.9161 1.5519 1.5519 1.0441 1.0441 1.1866 0.9635 0.9635 0.7919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.25325252 -Hartree energ DENC = -2058.77394242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.12947083 PAW double counting = 65900.63811208 -64822.42659105 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.26660142 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.87980411 eV energy without entropy = -963.87980411 energy(sigma->0) = -963.87980411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.0448: real time 0.0448 SETDIJ: cpu time 0.0820: real time 0.0820 EDDAV: cpu time 17.6348: real time 17.6835 DOS: cpu time 0.0056: real time 0.0056 CHARGE: cpu time 0.8131: real time 0.8133 MIXING: cpu time 0.0256: real time 0.0256 -------------------------------------------- LOOP: cpu time 18.6058: real time 18.6548 eigenvalue-minimisations : 10166 total energy-change (2. order) : 0.8093366E-07 (-0.2952834E-08) number of electron 512.0000034 magnetization augmentation part -7.8823435 magnetization Broyden mixing: rms(total) = 0.18896E-04 rms(broyden)= 0.18891E-04 rms(prec ) = 0.21516E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4492 2.6194 2.4581 2.1344 1.7646 1.0155 1.0155 1.2797 1.2797 1.0443 0.9708 0.9708 0.8377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.25325252 -Hartree energ DENC = -2058.77816352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.12980319 PAW double counting = 65900.50706852 -64822.29558583 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.27052859 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.87980403 eV energy without entropy = -963.87980403 energy(sigma->0) = -963.87980403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.0323: real time 0.0324 SETDIJ: cpu time 0.0762: real time 0.0762 EDDAV: cpu time 16.1922: real time 16.2274 DOS: cpu time 0.0056: real time 0.0056 CHARGE: cpu time 0.7582: real time 0.7592 MIXING: cpu time 0.0466: real time 0.0466 -------------------------------------------- LOOP: cpu time 17.1111: real time 17.1473 eigenvalue-minimisations : 9139 total energy-change (2. order) :-0.3196624E-07 (-0.5750269E-09) number of electron 512.0000034 magnetization augmentation part -7.8823334 magnetization Broyden mixing: rms(total) = 0.53694E-05 rms(broyden)= 0.53684E-05 rms(prec ) = 0.62976E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4825 2.6496 2.6496 2.4662 1.6151 1.6151 1.2271 1.2271 1.0326 1.0326 1.0342 0.9351 0.9351 0.8535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.25325252 -Hartree energ DENC = -2058.77670987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.12969069 PAW double counting = 65900.40054346 -64822.18906948 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.26919613 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.87980406 eV energy without entropy = -963.87980406 energy(sigma->0) = -963.87980406 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 0.0514: real time 0.0516 SETDIJ: cpu time 0.0798: real time 0.0799 EDDAV: cpu time 11.5389: real time 11.5691 DOS: cpu time 0.0056: real time 0.0056 CHARGE: cpu time 0.7479: real time 0.7488 MIXING: cpu time 0.0605: real time 0.0605 -------------------------------------------- LOOP: cpu time 12.4840: real time 12.5155 eigenvalue-minimisations : 5709 total energy-change (2. order) : 0.1084027E-07 (-0.4287130E-10) number of electron 512.0000034 magnetization augmentation part -7.8823333 magnetization Broyden mixing: rms(total) = 0.32298E-05 rms(broyden)= 0.32296E-05 rms(prec ) = 0.37888E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4744 2.6975 2.5296 2.4317 1.7569 1.7569 1.3250 1.3250 1.0331 1.0331 1.0010 0.9745 0.9745 0.9013 0.9013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.25325252 -Hartree energ DENC = -2058.77693211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.12970959 PAW double counting = 65900.41172977 -64822.20025838 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.26940205 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.87980405 eV energy without entropy = -963.87980405 energy(sigma->0) = -963.87980405 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- POTLOK: cpu time 0.0476: real time 0.0477 SETDIJ: cpu time 0.0804: real time 0.0805 EDDAV: cpu time 11.8358: real time 11.8651 DOS: cpu time 0.0057: real time 0.0057 CHARGE: cpu time 0.9133: real time 0.9135 MIXING: cpu time 0.1448: real time 0.1451 -------------------------------------------- LOOP: cpu time 13.0275: real time 13.0576 eigenvalue-minimisations : 5726 total energy-change (2. order) : 0.1565923E-08 (-0.1887695E-10) number of electron 512.0000034 magnetization augmentation part -7.8823334 magnetization Broyden mixing: rms(total) = 0.12834E-05 rms(broyden)= 0.12832E-05 rms(prec ) = 0.14781E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4602 2.5726 2.5726 2.4917 1.6704 1.4443 1.4443 1.3975 1.2779 1.2779 1.0154 1.0154 1.0051 0.8462 0.9355 0.9355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.25325252 -Hartree energ DENC = -2058.77696548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.12971220 PAW double counting = 65900.40760196 -64822.19612947 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.26943173 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.87980405 eV energy without entropy = -963.87980405 energy(sigma->0) = -963.87980405 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- POTLOK: cpu time 0.0797: real time 0.0799 SETDIJ: cpu time 0.0847: real time 0.0848 EDDAV: cpu time 11.8373: real time 11.8725 DOS: cpu time 0.0056: real time 0.0056 -------------------------------------------- LOOP: cpu time 12.0073: real time 12.0427 eigenvalue-minimisations : 5687 total energy-change (2. order) :-0.8360530E-09 (-0.8090899E-11) number of electron 512.0000034 magnetization augmentation part -7.8823334 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.25325252 -Hartree energ DENC = -2058.77693800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.12971017 PAW double counting = 65900.40704889 -64822.19557596 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.26940584 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.87980405 eV energy without entropy = -963.87980405 energy(sigma->0) = -963.87980405 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.6991 (the norm of the test charge is 1.0000) 1 -80.5180 2 -80.5180 3 -80.4755 4 -80.4755 5 -80.5180 6 -80.5180 7 -80.4755 8 -80.4755 9 -80.5180 10 -80.5180 11 -80.4755 12 -80.4755 13 -80.5180 14 -80.5180 15 -80.4755 16 -80.4755 17 -80.5180 18 -80.5180 19 -80.4755 20 -80.4755 21 -80.5180 22 -80.5180 23 -80.4755 24 -80.4755 25 -80.5180 26 -80.5180 27 -80.4755 28 -80.4755 29 -80.5180 30 -80.5180 31 -80.4755 32 -80.4755 33 -80.5180 34 -80.5180 35 -80.4755 36 -80.4755 37 -80.5180 38 -80.5180 39 -80.4755 40 -80.4755 41 -80.5180 42 -80.5180 43 -80.4755 44 -80.4755 45 -80.5180 46 -80.5180 47 -80.4755 48 -80.4755 49 -80.5180 50 -80.5180 51 -80.4755 52 -80.4755 53 -80.5180 54 -80.5180 55 -80.4755 56 -80.4755 57 -80.5180 58 -80.5180 59 -80.4755 60 -80.4755 61 -80.5180 62 -80.5180 63 -80.4755 64 -80.4755 65 -44.9023 66 -44.9024 67 -44.9632 68 -44.9632 69 -44.9023 70 -44.9023 71 -44.9632 72 -44.9632 73 -44.9023 74 -44.9024 75 -44.9632 76 -44.9632 77 -44.9024 78 -44.9023 79 -44.9632 80 -44.9632 81 -44.9023 82 -44.9024 83 -44.9632 84 -44.9632 85 -44.9023 86 -44.9024 87 -44.9632 88 -44.9632 89 -44.9023 90 -44.9023 91 -44.9632 92 -44.9632 93 -44.9023 94 -44.9024 95 -44.9632 96 -44.9632 97 -44.9023 98 -44.9023 99 -44.9632 100 -44.9632 101 -44.9023 102 -44.9023 103 -44.9632 104 -44.9632 105 -44.9023 106 -44.9023 107 -44.9632 108 -44.9632 109 -44.9024 110 -44.9023 111 -44.9632 112 -44.9632 113 -44.9024 114 -44.9023 115 -44.9632 116 -44.9632 117 -44.9023 118 -44.9023 119 -44.9633 120 -44.9632 121 -44.9024 122 -44.9023 123 -44.9632 124 -44.9632 125 -44.9024 126 -44.9023 127 -44.9632 128 -44.9632 E-fermi : 8.9799 XC(G=0): -11.3152 alpha+bet :-16.2924 Fermi energy: 8.9798696662 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -7.3381 2.00000 2 -6.5400 2.00000 3 -6.5400 2.00000 4 -6.2803 2.00000 5 -6.2803 2.00000 6 -6.1698 2.00000 7 -6.1338 2.00000 8 -5.5233 2.00000 9 -5.5233 2.00000 10 -5.5210 2.00000 11 -5.5210 2.00000 12 -5.4027 2.00000 13 -5.4027 2.00000 14 -5.3623 2.00000 15 -5.3623 2.00000 16 -5.1565 2.00000 17 -5.1565 2.00000 18 -5.1140 2.00000 19 -5.1140 2.00000 20 -4.4559 2.00000 21 -4.4559 2.00000 22 -4.4451 2.00000 23 -4.4451 2.00000 24 -4.4066 2.00000 25 -4.4066 2.00000 26 -4.3936 2.00000 27 -4.3936 2.00000 28 -4.3564 2.00000 29 -4.3564 2.00000 30 -3.9667 2.00000 31 -3.9535 2.00000 32 -3.9395 2.00000 33 -3.8069 2.00000 34 -3.4420 2.00000 35 -3.4420 2.00000 36 -3.4349 2.00000 37 -3.4197 2.00000 38 -3.4149 2.00000 39 -3.3791 2.00000 40 -3.3791 2.00000 41 -3.2897 2.00000 42 -3.2897 2.00000 43 -3.1800 2.00000 44 -3.1737 2.00000 45 -3.1561 2.00000 46 -3.1561 2.00000 47 -3.1553 2.00000 48 -2.9626 2.00000 49 -2.9626 2.00000 50 -2.9019 2.00000 51 -2.9019 2.00000 52 -2.7459 2.00000 53 -2.7459 2.00000 54 -2.4784 2.00000 55 -2.4784 2.00000 56 -2.4773 2.00000 57 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6.94843 0.421169 0.014119 -0.008360 10.82817 6.24009 4.42750 -0.523504 0.020048 -0.016291 10.78818 9.80586 9.48240 0.523497 -0.020029 -0.016262 9.28024 5.34865 1.89353 -0.421141 -0.014126 -0.008363 9.24806 5.34865 6.94843 0.421141 0.014121 -0.008365 9.28415 8.91441 4.42750 -0.523466 0.020058 -0.016274 9.24415 7.13154 9.48240 0.523466 -0.020036 -0.016267 10.82427 8.02298 1.89353 -0.421174 -0.014133 -0.008368 10.79208 8.02298 6.94843 0.421169 0.014116 -0.008363 ----------------------------------------------------------------------------------- total drift: -0.000001 -0.000001 0.005562 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -963.87980405 eV energy without entropy= -963.87980405 energy(sigma->0) = -963.87980405 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.1721: real time 0.1725 -------------------------------------------------------------------------------------------------------- stress matrix after NEB project (eV) 1.83573 -2.48093 -0.00003 -2.48093 1.09180 -0.00001 -0.00003 -0.00001 0.68010 FORCES: max atom, RMS 0.524174 0.460127 FORCE total and by dimension 5.205742 0.523537 Stress total and by dimension 4.163477 2.480932 Linear response reoptimize wavefunctions Linear response G [H, r] |phi>, progress : Direction: 1 ----------------------------------------- Iteration 1( 1) --------------------------------------- HAMIL1: cpu time 567.4365: real time 568.3106 LRDIAG: cpu time 4.2218: real time 4.2263 LRDIIS: cpu time 21.1703: real time 21.1993 -------------------------------------------- LOOP: cpu time 592.8288: real time 593.7362 free energy TOTEN = -2650.55319824 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- HAMIL1: cpu time 558.2233: real time 559.1297 LRDIAG: cpu time 6.2932: real time 6.2957 LRDIIS: cpu time 14.3269: real time 14.3436 -------------------------------------------- LOOP: cpu time 578.8435: real time 579.7690 free energy TOTEN = -1861.22676951 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- HAMIL1: cpu time 566.3098: real time 567.0321 LRDIAG: cpu time 3.5000: real time 3.5019 LRDIIS: cpu time 15.3869: real time 15.4090 -------------------------------------------- LOOP: cpu time 585.1967: real time 585.9429 free energy TOTEN = -1865.29741835 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- LRDIAG: cpu time 3.3354: real time 3.3379 LRDIIS: cpu time 15.7539: real time 15.7728 -------------------------------------------- LOOP: cpu time 19.0894: real time 19.1107 free energy TOTEN = -1865.51807945 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- LRDIAG: cpu time 4.3048: real time 4.3068 LRDIIS: cpu time 16.2413: real time 16.2598 -------------------------------------------- LOOP: cpu time 20.5461: real time 20.5666 free energy TOTEN = -1865.53297221 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- LRDIAG: cpu time 4.0193: real time 4.0214 LRDIIS: cpu time 16.4132: real time 16.4346 -------------------------------------------- LOOP: cpu time 20.4325: real time 20.4560 free energy TOTEN = -1865.53404706 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- LRDIAG: cpu time 3.2504: real time 3.2524 LRDIIS: cpu time 17.6940: real time 17.7182 -------------------------------------------- LOOP: cpu time 20.9443: real time 20.9706 free energy TOTEN = -1865.53397645 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- LRDIAG: cpu time 4.1617: real time 4.1650 LRDIIS: cpu time 19.0555: real time 19.0789 -------------------------------------------- LOOP: cpu time 23.2175: real time 23.2442 free energy TOTEN = -1865.53182454 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- LRDIAG: cpu time 4.1550: real time 4.1554 LRDIIS: cpu time 19.4991: real time 19.5239 -------------------------------------------- LOOP: cpu time 23.6539: real time 23.6793 free energy TOTEN = -1865.53326150 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- LRDIAG: cpu time 3.3328: real time 3.3358 LRDIIS: cpu time 19.8073: real time 19.8319 -------------------------------------------- LOOP: cpu time 23.1401: real time 23.1676 free energy TOTEN = -1865.53245452 eV --------------------------------------------------- ------------------------ aborting loop because EDIFF is reached ---------------------------------------- -------------------------------------------------------------------------------------------------------- Linear response G [H, r] |phi>, progress : Direction: 2 ----------------------------------------- Iteration 2( 1) --------------------------------------- HAMIL1: cpu time 573.0173: real time 573.6912 LRDIAG: cpu time 5.6271: real time 5.6296 LRDIIS: cpu time 22.4694: real time 22.4901 -------------------------------------------- LOOP: cpu time 601.1139: real time 601.8111 free energy TOTEN = -2642.94435697 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- HAMIL1: cpu time 568.5142: real time 569.2690 LRDIAG: cpu time 5.1709: real time 5.1751 LRDIIS: cpu time 14.3544: real time 14.3757 -------------------------------------------- LOOP: cpu time 588.0396: real time 588.8198 free energy TOTEN = -1861.04918552 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- HAMIL1: cpu time 572.4121: real time 573.2166 LRDIAG: cpu time 3.1821: real time 3.1833 LRDIIS: cpu time 14.2181: real time 14.2343 -------------------------------------------- LOOP: cpu time 589.8123: real time 590.6343 free energy TOTEN = -1864.99580854 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- LRDIAG: cpu time 3.4560: real time 3.4567 LRDIIS: cpu time 15.9522: real time 15.9686 -------------------------------------------- LOOP: cpu time 19.4082: real time 19.4252 free energy TOTEN = -1865.19270637 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- LRDIAG: cpu time 3.3553: real time 3.3594 LRDIIS: cpu time 15.6449: real time 15.6630 -------------------------------------------- LOOP: cpu time 19.0003: real time 19.0225 free energy TOTEN = -1865.20827247 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- LRDIAG: cpu time 3.2414: real time 3.2443 LRDIIS: cpu time 16.3474: real time 16.3719 -------------------------------------------- LOOP: cpu time 19.5889: real time 19.6162 free energy TOTEN = -1865.21284062 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 7) --------------------------------------- LRDIAG: cpu time 3.9629: real time 3.9636 LRDIIS: cpu time 16.8744: real time 16.8965 -------------------------------------------- LOOP: cpu time 20.8372: real time 20.8600 free energy TOTEN = -1865.21312194 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 8) --------------------------------------- LRDIAG: cpu time 3.2952: real time 3.2981 LRDIIS: cpu time 18.4933: real time 18.5197 -------------------------------------------- LOOP: cpu time 21.7885: real time 21.8178 free energy TOTEN = -1865.21362049 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 9) --------------------------------------- LRDIAG: cpu time 3.1498: real time 3.1513 LRDIIS: cpu time 18.2547: real time 18.2841 -------------------------------------------- LOOP: cpu time 21.4045: real time 21.4355 free energy TOTEN = -1865.21361031 eV --------------------------------------------------- ------------------------ aborting loop because EDIFF is reached ---------------------------------------- -------------------------------------------------------------------------------------------------------- Linear response G [H, r] |phi>, progress : Direction: 3 ----------------------------------------- Iteration 3( 1) --------------------------------------- HAMIL1: cpu time 577.6165: real time 578.2810 LRDIAG: cpu time 6.1638: real time 6.1642 LRDIIS: cpu time 22.9564: real time 22.9705 -------------------------------------------- LOOP: cpu time 606.7368: real time 607.4160 free energy TOTEN = -2801.89497576 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- HAMIL1: cpu time 579.5024: real time 580.1812 LRDIAG: cpu time 6.0392: real time 6.0403 LRDIIS: cpu time 13.8977: real time 13.9053 -------------------------------------------- LOOP: cpu time 599.4392: real time 600.1268 free energy TOTEN = -1867.22544053 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- HAMIL1: cpu time 571.6494: real time 572.4699 LRDIAG: cpu time 4.0052: real time 4.0109 LRDIIS: cpu time 14.9606: real time 14.9845 -------------------------------------------- LOOP: cpu time 590.6153: real time 591.4653 free energy TOTEN = -1870.83803420 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- LRDIAG: cpu time 3.3446: real time 3.3473 LRDIIS: cpu time 15.4165: real time 15.4406 -------------------------------------------- LOOP: cpu time 18.7612: real time 18.7880 free energy TOTEN = -1870.81819969 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- LRDIAG: cpu time 3.3473: real time 3.3507 LRDIIS: cpu time 15.5046: real time 15.5304 -------------------------------------------- LOOP: cpu time 18.8519: real time 18.8812 free energy TOTEN = -1870.84493712 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 6) --------------------------------------- LRDIAG: cpu time 3.3972: real time 3.4007 LRDIIS: cpu time 16.3236: real time 16.3535 -------------------------------------------- LOOP: cpu time 19.7207: real time 19.7541 free energy TOTEN = -1870.89698639 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 7) --------------------------------------- LRDIAG: cpu time 3.4120: real time 3.4145 LRDIIS: cpu time 17.4361: real time 17.4695 -------------------------------------------- LOOP: cpu time 20.8483: real time 20.8842 free energy TOTEN = -1870.88602761 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 8) --------------------------------------- LRDIAG: cpu time 3.3231: real time 3.3266 LRDIIS: cpu time 18.4989: real time 18.5304 -------------------------------------------- LOOP: cpu time 21.8220: real time 21.8569 free energy TOTEN = -1870.90059292 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 9) --------------------------------------- LRDIAG: cpu time 3.2824: real time 3.2865 LRDIIS: cpu time 19.2108: real time 19.2455 -------------------------------------------- LOOP: cpu time 22.4932: real time 22.5320 free energy TOTEN = -1870.88845353 eV --------------------------------------------------- ------------------------ aborting loop because EDIFF is reached ---------------------------------------- -------------------------------------------------------------------------------------------------------- Linear response to external field (no local field effect), progress : Direction: 1 ----------------------------------------- Iteration 1( 1) --------------------------------------- POT+DIJ: cpu time 3.7842: real time 3.7923 HAMIL1: cpu time 6.5160: real time 6.5299 LRDIAG: cpu time 3.6416: real time 3.6457 LRDIIS: cpu time 15.8248: real time 15.8534 LRDIAG: cpu time 4.6905: real time 4.6948 -------------------------------------------- LOOP: cpu time 34.4574: real time 34.5165 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 = -22.50330934 --------------------------------------------------- free energy TOTEN = -22.50330934 eV energy without entropy = -22.50330934 ----------------------------------------- Iteration 1( 2) --------------------------------------- POT+DIJ: cpu time 4.2161: real time 4.2232 HAMIL1: cpu time 6.4936: real time 6.5050 LRDIAG: cpu time 3.6229: real time 3.6256 LRDIIS: cpu time 14.1493: real time 14.1701 LRDIAG: cpu time 4.6767: real time 4.6799 -------------------------------------------- LOOP: cpu time 33.1586: real time 33.2040 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 = -23.10359167 --------------------------------------------------- free energy TOTEN = -23.10359167 eV energy without entropy = -23.10359167 ----------------------------------------- Iteration 1( 3) --------------------------------------- POT+DIJ: cpu time 5.1734: real time 5.1817 HAMIL1: cpu time 6.9514: real time 6.9697 LRDIAG: cpu time 4.6538: real time 4.6613 LRDIIS: cpu time 14.8630: real time 14.8906 LRDIAG: cpu time 3.5448: real time 3.5470 -------------------------------------------- LOOP: cpu time 35.1867: real time 35.2507 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 = -23.11297030 --------------------------------------------------- free energy TOTEN = -23.11297030 eV energy without entropy = -23.11297030 ----------------------------------------- Iteration 1( 4) --------------------------------------- POT+DIJ: cpu time 4.2330: real time 4.2395 HAMIL1: cpu time 7.6977: real time 7.7074 LRDIAG: cpu time 4.8018: real time 4.8058 LRDIIS: cpu time 14.7060: real time 14.7289 LRDIAG: cpu time 3.3178: real time 3.3200 -------------------------------------------- LOOP: cpu time 34.7566: real time 34.8020 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 = -23.11337608 --------------------------------------------------- free energy TOTEN = -23.11337608 eV energy without entropy = -23.11337608 ----------------------------------------- Iteration 1( 5) --------------------------------------- POT+DIJ: cpu time 4.1376: real time 4.1444 HAMIL1: cpu time 5.7107: real time 5.7202 LRDIAG: cpu time 3.1895: real time 3.1934 LRDIIS: cpu time 15.1482: real time 15.1748 LRDIAG: cpu time 3.7124: real time 3.7148 -------------------------------------------- LOOP: cpu time 31.8987: real time 31.9479 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 = -23.11340253 --------------------------------------------------- free energy TOTEN = -23.11340253 eV energy without entropy = -23.11340253 ----------------------------------------- Iteration 1( 6) --------------------------------------- POT+DIJ: cpu time 4.4337: real time 4.4395 HAMIL1: cpu time 6.4464: real time 6.4569 LRDIAG: cpu time 3.5686: real time 3.5714 LRDIIS: cpu time 15.5191: real time 15.5409 LRDIAG: cpu time 3.2979: real time 3.2998 -------------------------------------------- LOOP: cpu time 33.2658: real time 33.3087 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 = -23.11340444 --------------------------------------------------- free energy TOTEN = -23.11340444 eV energy without entropy = -23.11340444 ----------------------------------------- Iteration 1( 7) --------------------------------------- POT+DIJ: cpu time 4.4785: real time 4.4830 HAMIL1: cpu time 6.7986: real time 6.8123 LRDIAG: cpu time 5.1066: real time 5.1131 LRDIIS: cpu time 16.3938: real time 16.4208 LRDIAG: cpu time 3.2448: real time 3.2476 -------------------------------------------- LOOP: cpu time 36.0224: real time 36.0768 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 = -23.11340499 --------------------------------------------------- free energy TOTEN = -23.11340499 eV energy without entropy = -23.11340499 ----------------------------------------- Iteration 1( 8) --------------------------------------- POT+DIJ: cpu time 4.7100: real time 4.7166 HAMIL1: cpu time 7.0174: real time 7.0297 LRDIAG: cpu time 3.9865: real time 3.9906 LRDIIS: cpu time 16.8889: real time 16.9148 LRDIAG: cpu time 2.7551: real time 2.7568 -------------------------------------------- LOOP: cpu time 35.3582: real time 35.4087 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 = -23.11340511 --------------------------------------------------- free energy TOTEN = -23.11340511 eV energy without entropy = -23.11340511 ----------------------------------------- Iteration 1( 9) --------------------------------------- POT+DIJ: cpu time 4.6778: real time 4.6845 HAMIL1: cpu time 7.0503: real time 7.0607 LRDIAG: cpu time 4.0744: real time 4.0773 LRDIIS: cpu time 17.3719: real time 17.3964 LRDIAG: cpu time 3.6792: real time 3.6819 -------------------------------------------- LOOP: cpu time 36.8539: real time 36.9012 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 = -23.11340521 --------------------------------------------------- free energy TOTEN = -23.11340521 eV energy without entropy = -23.11340521 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 1 : 46.226 0.035 -0.000 dielectric tensor component 1 : 7.262 0.005 -0.000 -------------------------------------------------------------------------------------------------------- Linear response to external field (no local field effect), progress : Direction: 2 ----------------------------------------- Iteration 2( 1) --------------------------------------- POT+DIJ: cpu time 4.5666: real time 4.5730 HAMIL1: cpu time 7.0357: real time 7.0464 LRDIAG: cpu time 4.0537: real time 4.0567 LRDIIS: cpu time 17.1968: real time 17.2166 LRDIAG: cpu time 5.9263: real time 5.9288 -------------------------------------------- LOOP: cpu time 38.7795: real time 38.8218 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 = -22.47506027 --------------------------------------------------- free energy TOTEN = -22.47506027 eV energy without entropy = -22.47506027 ----------------------------------------- Iteration 2( 2) --------------------------------------- POT+DIJ: cpu time 4.6203: real time 4.6249 HAMIL1: cpu time 7.0543: real time 7.0622 LRDIAG: cpu time 4.0462: real time 4.0489 LRDIIS: cpu time 15.3493: real time 15.3683 LRDIAG: cpu time 5.6289: real time 5.6334 -------------------------------------------- LOOP: cpu time 36.6992: real time 36.7380 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 = -23.06364702 --------------------------------------------------- free energy TOTEN = -23.06364702 eV energy without entropy = -23.06364702 ----------------------------------------- Iteration 2( 3) --------------------------------------- POT+DIJ: cpu time 4.5146: real time 4.5209 HAMIL1: cpu time 6.0413: real time 6.0496 LRDIAG: cpu time 4.0367: real time 4.0395 LRDIIS: cpu time 15.0350: real time 15.0563 LRDIAG: cpu time 3.6651: real time 3.6679 -------------------------------------------- LOOP: cpu time 33.2929: real time 33.3344 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 = -23.07285242 --------------------------------------------------- free energy TOTEN = -23.07285242 eV energy without entropy = -23.07285242 ----------------------------------------- Iteration 2( 4) --------------------------------------- POT+DIJ: cpu time 4.0882: real time 4.0928 HAMIL1: cpu time 6.9604: real time 6.9703 LRDIAG: cpu time 3.9617: real time 3.9630 LRDIIS: cpu time 15.2625: real time 15.2800 LRDIAG: cpu time 3.2407: real time 3.2423 -------------------------------------------- LOOP: cpu time 33.5136: real time 33.5485 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 = -23.07325465 --------------------------------------------------- free energy TOTEN = -23.07325465 eV energy without entropy = -23.07325465 ----------------------------------------- Iteration 2( 5) --------------------------------------- POT+DIJ: cpu time 4.5503: real time 4.5569 HAMIL1: cpu time 7.0496: real time 7.0606 LRDIAG: cpu time 4.0125: real time 4.0152 LRDIIS: cpu time 16.6222: real time 16.6424 LRDIAG: cpu time 4.2886: real time 4.2930 -------------------------------------------- LOOP: cpu time 36.5236: real time 36.5684 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 = -23.07328257 --------------------------------------------------- free energy TOTEN = -23.07328257 eV energy without entropy = -23.07328257 ----------------------------------------- Iteration 2( 6) --------------------------------------- POT+DIJ: cpu time 5.3900: real time 5.3959 HAMIL1: cpu time 7.0741: real time 7.0839 LRDIAG: cpu time 3.9772: real time 3.9788 LRDIIS: cpu time 16.1434: real time 16.1618 LRDIAG: cpu time 3.4338: real time 3.4357 -------------------------------------------- LOOP: cpu time 36.0188: real time 36.0565 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 = -23.07328441 --------------------------------------------------- free energy TOTEN = -23.07328441 eV energy without entropy = -23.07328441 ----------------------------------------- Iteration 2( 7) --------------------------------------- POT+DIJ: cpu time 4.5892: real time 4.5954 HAMIL1: cpu time 7.0261: real time 7.0373 LRDIAG: cpu time 4.0255: real time 4.0286 LRDIIS: cpu time 16.7385: real time 16.7607 LRDIAG: cpu time 2.9108: real time 2.9124 -------------------------------------------- LOOP: cpu time 35.2902: real time 35.3346 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 = -23.07328467 --------------------------------------------------- free energy TOTEN = -23.07328467 eV energy without entropy = -23.07328467 ----------------------------------------- Iteration 2( 8) --------------------------------------- POT+DIJ: cpu time 4.5265: real time 4.5329 HAMIL1: cpu time 7.0077: real time 7.0188 LRDIAG: cpu time 3.9653: real time 3.9674 LRDIIS: cpu time 16.6483: real time 16.6702 LRDIAG: cpu time 3.3583: real time 3.3598 -------------------------------------------- LOOP: cpu time 35.5063: real time 35.5493 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 = -23.07328513 --------------------------------------------------- free energy TOTEN = -23.07328513 eV energy without entropy = -23.07328513 ----------------------------------------- Iteration 2( 9) --------------------------------------- POT+DIJ: cpu time 4.5561: real time 4.5620 HAMIL1: cpu time 7.0264: real time 7.0368 LRDIAG: cpu time 3.9978: real time 4.0011 LRDIIS: cpu time 17.3371: real time 17.3572 LRDIAG: cpu time 4.0284: real time 4.0319 -------------------------------------------- LOOP: cpu time 36.9460: real time 36.9891 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 = -23.07328522 --------------------------------------------------- free energy TOTEN = -23.07328522 eV energy without entropy = -23.07328522 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 2 : 0.035 46.146 -0.000 dielectric tensor component 2 : 0.005 7.251 -0.000 -------------------------------------------------------------------------------------------------------- Linear response to external field (no local field effect), progress : Direction: 3 ----------------------------------------- Iteration 3( 1) --------------------------------------- POT+DIJ: cpu time 4.5871: real time 4.5932 HAMIL1: cpu time 7.0756: real time 7.0849 LRDIAG: cpu time 4.0690: real time 4.0729 LRDIIS: cpu time 16.9439: real time 16.9714 LRDIAG: cpu time 5.2477: real time 5.2552 -------------------------------------------- LOOP: cpu time 37.9237: real time 37.9779 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 = -23.41640849 --------------------------------------------------- free energy TOTEN = -23.41640849 eV energy without entropy = -23.41640849 ----------------------------------------- Iteration 3( 2) --------------------------------------- POT+DIJ: cpu time 4.6231: real time 4.6322 HAMIL1: cpu time 7.1660: real time 7.1805 LRDIAG: cpu time 4.4423: real time 4.4463 LRDIIS: cpu time 15.1224: real time 15.1483 LRDIAG: cpu time 5.0760: real time 5.0796 -------------------------------------------- LOOP: cpu time 36.4301: real time 36.4872 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -24.13834015 --------------------------------------------------- free energy TOTEN = -24.13834015 eV energy without entropy = -24.13834015 ----------------------------------------- Iteration 3( 3) --------------------------------------- POT+DIJ: cpu time 4.5461: real time 4.5533 HAMIL1: cpu time 6.8758: real time 6.8865 LRDIAG: cpu time 3.9868: real time 3.9893 LRDIIS: cpu time 15.0172: real time 15.0484 LRDIAG: cpu time 3.7028: real time 3.7047 -------------------------------------------- LOOP: cpu time 34.1289: real time 34.1825 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -24.14935323 --------------------------------------------------- free energy TOTEN = -24.14935323 eV energy without entropy = -24.14935323 ----------------------------------------- Iteration 3( 4) --------------------------------------- POT+DIJ: cpu time 4.0981: real time 4.1014 HAMIL1: cpu time 6.9878: real time 7.0001 LRDIAG: cpu time 4.5553: real time 4.5589 LRDIIS: cpu time 15.2557: real time 15.2864 LRDIAG: cpu time 4.2280: real time 4.2336 -------------------------------------------- LOOP: cpu time 35.1253: real time 35.1808 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -24.14976548 --------------------------------------------------- free energy TOTEN = -24.14976548 eV energy without entropy = -24.14976548 ----------------------------------------- Iteration 3( 5) --------------------------------------- POT+DIJ: cpu time 5.5704: real time 5.5803 HAMIL1: cpu time 6.9154: real time 6.9285 LRDIAG: cpu time 3.9084: real time 3.9132 LRDIIS: cpu time 15.3668: real time 15.4023 LRDIAG: cpu time 3.5169: real time 3.5186 -------------------------------------------- LOOP: cpu time 35.2781: real time 35.3433 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -24.14979296 --------------------------------------------------- free energy TOTEN = -24.14979296 eV energy without entropy = -24.14979296 ----------------------------------------- Iteration 3( 6) --------------------------------------- POT+DIJ: cpu time 3.9279: real time 3.9323 HAMIL1: cpu time 6.3273: real time 6.3376 LRDIAG: cpu time 3.9621: real time 3.9656 LRDIIS: cpu time 15.8675: real time 15.9081 LRDIAG: cpu time 3.7047: real time 3.7081 -------------------------------------------- LOOP: cpu time 33.7898: real time 33.8520 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -24.14979447 --------------------------------------------------- free energy TOTEN = -24.14979447 eV energy without entropy = -24.14979447 ----------------------------------------- Iteration 3( 7) --------------------------------------- POT+DIJ: cpu time 4.8515: real time 4.8578 HAMIL1: cpu time 6.4169: real time 6.4280 LRDIAG: cpu time 3.3745: real time 3.3780 LRDIIS: cpu time 15.8684: real time 15.9042 LRDIAG: cpu time 3.2885: real time 3.2903 -------------------------------------------- LOOP: cpu time 33.7999: real time 33.8586 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -24.14979496 --------------------------------------------------- free energy TOTEN = -24.14979496 eV energy without entropy = -24.14979496 ----------------------------------------- Iteration 3( 8) --------------------------------------- POT+DIJ: cpu time 3.8065: real time 3.8121 HAMIL1: cpu time 6.6579: real time 6.6660 LRDIAG: cpu time 4.7552: real time 4.7624 LRDIIS: cpu time 17.1342: real time 17.1701 LRDIAG: cpu time 3.4975: real time 3.5011 -------------------------------------------- LOOP: cpu time 35.8515: real time 35.9118 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -24.14979545 --------------------------------------------------- free energy TOTEN = -24.14979545 eV energy without entropy = -24.14979545 ----------------------------------------- Iteration 3( 9) --------------------------------------- POT+DIJ: cpu time 4.5978: real time 4.6068 HAMIL1: cpu time 6.8699: real time 6.8832 LRDIAG: cpu time 3.9143: real time 3.9188 LRDIIS: cpu time 16.8517: real time 16.8802 LRDIAG: cpu time 3.6480: real time 3.6511 -------------------------------------------- LOOP: cpu time 35.8820: real time 35.9405 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -24.14979564 --------------------------------------------------- free energy TOTEN = -24.14979564 eV energy without entropy = -24.14979564 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 3 : 0.000 -0.000 48.299 dielectric tensor component 3 : 0.000 -0.000 7.542 -------------------------------------------------------------------------------------------------------- HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects) ------------------------------------------------------ 7.261664 0.004711 0.000001 0.004699 7.250849 -0.000046 -0.000004 -0.000030 7.542470 ------------------------------------------------------ -------------------------------------------------------------------------------------------------------- Linear response to external field, progress : Direction: 1 ----------------------------------------- Iteration 1( 1) --------------------------------------- POT+DIJ: cpu time 4.4926: real time 4.5026 HAMIL1: cpu time 6.9759: real time 6.9931 LRDIAG: cpu time 4.0021: real time 4.0067 LRDIIS: cpu time 16.3850: real time 16.4186 LRDIAG: cpu time 5.0615: real time 5.0677 -------------------------------------------- LOOP: cpu time 36.9174: real time 36.9891 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 = -22.50330934 --------------------------------------------------- free energy TOTEN = -22.50330934 eV energy without entropy = -22.50330934 ----------------------------------------- Iteration 1( 2) --------------------------------------- POT+DIJ: cpu time 3.7852: real time 3.7944 HAMIL1: cpu time 7.1160: real time 7.1323 LRDIAG: cpu time 4.1862: real time 4.1922 LRDIIS: cpu time 15.1758: real time 15.2115 LRDIAG: cpu time 5.5792: real time 5.5883 MIXING: cpu time 0.0752: real time 0.0754 -------------------------------------------- LOOP: cpu time 39.6325: real time 39.7163 Broyden mixing: rms(total) = 0.69691E+00 rms(broyden)= 0.69679E+00 rms(prec ) = 0.82174E+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 = -23.10359167 --------------------------------------------------- free energy TOTEN = -23.10359167 eV energy without entropy = -23.10359167 ----------------------------------------- Iteration 1( 3) --------------------------------------- POT+DIJ: cpu time 4.9104: real time 4.9186 HAMIL1: cpu time 6.1421: real time 6.1573 LRDIAG: cpu time 4.4726: real time 4.4806 LRDIIS: cpu time 15.7191: real time 15.7609 LRDIAG: cpu time 4.1092: real time 4.1181 MIXING: cpu time 0.0716: real time 0.0718 -------------------------------------------- LOOP: cpu time 38.9814: real time 39.0714 Broyden mixing: rms(total) = 0.41132E+00 rms(broyden)= 0.41131E+00 rms(prec ) = 0.47858E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3510 2.3510 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.44022955 -V(xc)+E(xc) XCENC = 0.25304455 PAW double counting = 1.97647778 -1.97432865 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.26441957 --------------------------------------------------- free energy TOTEN = -22.44945543 eV energy without entropy = -22.44945543 ----------------------------------------- Iteration 1( 4) --------------------------------------- POT+DIJ: cpu time 4.6926: real time 4.7026 HAMIL1: cpu time 7.1596: real time 7.1816 LRDIAG: cpu time 4.2066: real time 4.2153 LRDIIS: cpu time 15.5846: real time 15.6290 LRDIAG: cpu time 4.0978: real time 4.1050 MIXING: cpu time 0.0763: real time 0.0763 -------------------------------------------- LOOP: cpu time 39.5085: real time 39.6049 Broyden mixing: rms(total) = 0.64996E-01 rms(broyden)= 0.64994E-01 rms(prec ) = 0.73805E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1740 1.9568 2.3912 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.32533354 -V(xc)+E(xc) XCENC = 1.41342705 PAW double counting = 10.59656925 -10.58333192 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.45909321 --------------------------------------------------- free energy TOTEN = -22.35776238 eV energy without entropy = -22.35776238 ----------------------------------------- Iteration 1( 5) --------------------------------------- POT+DIJ: cpu time 5.0537: real time 5.0604 HAMIL1: cpu time 7.4834: real time 7.5022 LRDIAG: cpu time 4.3732: real time 4.3820 LRDIIS: cpu time 14.9393: real time 14.9784 LRDIAG: cpu time 3.8069: real time 3.8133 MIXING: cpu time 0.0759: real time 0.0762 -------------------------------------------- LOOP: cpu time 39.1460: real time 39.2325 Broyden mixing: rms(total) = 0.98881E-02 rms(broyden)= 0.98872E-02 rms(prec ) = 0.10952E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0062 1.4417 2.4623 2.1145 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41030655 -V(xc)+E(xc) XCENC = 1.54695044 PAW double counting = 10.65941419 -10.64401796 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.54545902 --------------------------------------------------- free energy TOTEN = -22.39341890 eV energy without entropy = -22.39341890 ----------------------------------------- Iteration 1( 6) --------------------------------------- POT+DIJ: cpu time 4.7910: real time 4.8013 HAMIL1: cpu time 7.3008: real time 7.3171 LRDIAG: cpu time 4.4913: real time 4.4978 LRDIIS: cpu time 16.3529: real time 16.3945 LRDIAG: cpu time 4.0820: real time 4.0887 MIXING: cpu time 0.0924: real time 0.0927 -------------------------------------------- LOOP: cpu time 39.8884: real time 39.9743 Broyden mixing: rms(total) = 0.36144E-02 rms(broyden)= 0.36140E-02 rms(prec ) = 0.38964E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8765 1.0086 2.4298 2.4298 1.6377 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42256600 -V(xc)+E(xc) XCENC = 1.56438667 PAW double counting = 10.43974762 -10.42431148 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.55705587 --------------------------------------------------- free energy TOTEN = -22.39979905 eV energy without entropy = -22.39979905 ----------------------------------------- Iteration 1( 7) --------------------------------------- POT+DIJ: cpu time 4.9800: real time 4.9884 HAMIL1: cpu time 7.5708: real time 7.5921 LRDIAG: cpu time 4.1814: real time 4.1887 LRDIIS: cpu time 16.0279: real time 16.0738 LRDIAG: cpu time 2.7326: real time 2.7374 MIXING: cpu time 0.0823: real time 0.0824 -------------------------------------------- LOOP: cpu time 39.2411: real time 39.3376 Broyden mixing: rms(total) = 0.13934E-02 rms(broyden)= 0.13933E-02 rms(prec ) = 0.15800E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8994 2.7999 2.4238 1.9708 0.9640 1.3385 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42475669 -V(xc)+E(xc) XCENC = 1.56824006 PAW double counting = 10.31869243 -10.30331156 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.56070213 --------------------------------------------------- free energy TOTEN = -22.40183789 eV energy without entropy = -22.40183789 ----------------------------------------- Iteration 1( 8) --------------------------------------- POT+DIJ: cpu time 5.0767: real time 5.0873 HAMIL1: cpu time 7.6481: real time 7.6705 LRDIAG: cpu time 4.4560: real time 4.4654 LRDIIS: cpu time 16.7456: real time 16.7905 LRDIAG: cpu time 4.1686: real time 4.1746 MIXING: cpu time 0.0684: real time 0.0684 -------------------------------------------- LOOP: cpu time 41.9364: real time 42.0362 Broyden mixing: rms(total) = 0.14380E-03 rms(broyden)= 0.14372E-03 rms(prec ) = 0.16482E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7587 2.8546 2.4429 1.9558 1.3578 0.9707 0.9707 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42898428 -V(xc)+E(xc) XCENC = 1.57163450 PAW double counting = 10.26562112 -10.25026998 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.56104495 --------------------------------------------------- free energy TOTEN = -22.40304360 eV energy without entropy = -22.40304360 ----------------------------------------- Iteration 1( 9) --------------------------------------- POT+DIJ: cpu time 4.9673: real time 4.9763 HAMIL1: cpu time 7.2200: real time 7.2352 LRDIAG: cpu time 4.1844: real time 4.1916 LRDIIS: cpu time 16.9704: real time 17.0034 LRDIAG: cpu time 4.0741: real time 4.0794 MIXING: cpu time 0.0649: real time 0.0650 -------------------------------------------- LOOP: cpu time 41.1873: real time 41.2624 Broyden mixing: rms(total) = 0.82420E-04 rms(broyden)= 0.82409E-04 rms(prec ) = 0.89434E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8100 2.8357 2.3709 2.2190 1.8333 0.9543 1.3423 1.1148 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42876321 -V(xc)+E(xc) XCENC = 1.57163178 PAW double counting = 10.26243047 -10.24707859 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.56132471 --------------------------------------------------- free energy TOTEN = -22.40310426 eV energy without entropy = -22.40310426 ----------------------------------------- Iteration 1( 10) --------------------------------------- POT+DIJ: cpu time 5.0009: real time 5.0074 HAMIL1: cpu time 7.5648: real time 7.5761 LRDIAG: cpu time 3.0466: real time 3.0498 LRDIIS: cpu time 18.0575: real time 18.1013 LRDIAG: cpu time 3.8172: real time 3.8234 MIXING: cpu time 0.0603: real time 0.0604 -------------------------------------------- LOOP: cpu time 40.9699: real time 41.0470 Broyden mixing: rms(total) = 0.28083E-04 rms(broyden)= 0.28080E-04 rms(prec ) = 0.34125E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7797 2.8962 2.5593 2.3876 1.9823 1.1805 1.1805 1.0097 1.0416 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42884437 -V(xc)+E(xc) XCENC = 1.57167591 PAW double counting = 10.26538876 -10.25003290 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.56130177 --------------------------------------------------- free energy TOTEN = -22.40311437 eV energy without entropy = -22.40311437 ----------------------------------------- Iteration 1( 11) --------------------------------------- POT+DIJ: cpu time 4.2389: real time 4.2496 HAMIL1: cpu time 7.2126: real time 7.2255 LRDIAG: cpu time 4.4879: real time 4.4920 LRDIIS: cpu time 19.0028: real time 19.0377 LRDIAG: cpu time 2.8633: real time 2.8659 MIXING: cpu time 0.0589: real time 0.0592 -------------------------------------------- LOOP: cpu time 41.5276: real time 41.5971 Broyden mixing: rms(total) = 0.10151E-04 rms(broyden)= 0.10147E-04 rms(prec ) = 0.12260E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7410 2.9028 2.6444 2.4257 1.9582 1.5028 1.1767 1.1767 0.9407 0.9407 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42876736 -V(xc)+E(xc) XCENC = 1.57165911 PAW double counting = 10.26520649 -10.24985019 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.56137096 --------------------------------------------------- free energy TOTEN = -22.40312291 eV energy without entropy = -22.40312291 ----------------------------------------- Iteration 1( 12) --------------------------------------- POT+DIJ: cpu time 5.0616: real time 5.0729 HAMIL1: cpu time 7.4960: real time 7.5124 LRDIAG: cpu time 4.1536: real time 4.1600 LRDIIS: cpu time 19.6624: real time 19.7070 LRDIAG: cpu time 4.0929: real time 4.0953 MIXING: cpu time 0.0881: real time 0.0882 -------------------------------------------- LOOP: cpu time 44.2180: real time 44.3023 Broyden mixing: rms(total) = 0.35990E-05 rms(broyden)= 0.35976E-05 rms(prec ) = 0.42550E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7141 2.9108 2.6540 2.4275 2.0878 1.9077 1.2951 1.1000 0.9660 0.8959 0.8959 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42878275 -V(xc)+E(xc) XCENC = 1.57166348 PAW double counting = 10.26538817 -10.25003193 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.56136011 --------------------------------------------------- free energy TOTEN = -22.40312314 eV energy without entropy = -22.40312314 ----------------------------------------- Iteration 1( 13) --------------------------------------- POT+DIJ: cpu time 5.0215: real time 5.0282 HAMIL1: cpu time 7.5946: real time 7.6054 LRDIAG: cpu time 4.4636: real time 4.4683 LRDIIS: cpu time 19.6574: real time 19.6993 LRDIAG: cpu time 3.8025: real time 3.8056 MIXING: cpu time 0.0893: real time 0.0894 -------------------------------------------- LOOP: cpu time 44.0116: real time 44.0812 Broyden mixing: rms(total) = 0.18878E-05 rms(broyden)= 0.18869E-05 rms(prec ) = 0.23741E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6692 2.9401 2.6786 2.4228 2.1742 1.9174 1.2172 1.2172 0.9667 1.0409 1.0409 0.7451 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42878278 -V(xc)+E(xc) XCENC = 1.57166422 PAW double counting = 10.26547470 -10.25011845 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.56136107 --------------------------------------------------- free energy TOTEN = -22.40312339 eV energy without entropy = -22.40312339 ----------------------------------------- Iteration 1( 14) --------------------------------------- POT+DIJ: cpu time 4.8056: real time 4.8141 HAMIL1: cpu time 7.7088: real time 7.7183 LRDIAG: cpu time 4.9823: real time 4.9851 LRDIIS: cpu time 20.1711: real time 20.2046 LRDIAG: cpu time 3.6413: real time 3.6458 MIXING: cpu time 0.0362: real time 0.0363 -------------------------------------------- LOOP: cpu time 45.0914: real time 45.1550 Broyden mixing: rms(total) = 0.50350E-06 rms(broyden)= 0.50276E-06 rms(prec ) = 0.57732E-06 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6358 2.9340 2.6948 2.3920 2.2515 1.9285 1.5032 1.2252 1.1019 1.1019 0.9634 0.8516 0.6809 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42878384 -V(xc)+E(xc) XCENC = 1.57166466 PAW double counting = 10.26548586 -10.25012964 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.56136057 --------------------------------------------------- free energy TOTEN = -22.40312352 eV energy without entropy = -22.40312352 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 1 : 44.407 0.018 -0.000 dielectric tensor component 1 : 7.015 0.002 -0.000 -------------------------------------------------------------------------------------------------------- FORLOC: cpu time 0.0234: real time 0.0236 FORNL : cpu time 5.8189: real time 5.8195 STRESS: cpu time 13.9625: real time 13.9855 FORCOR: cpu time 0.0343: real time 0.0343 OFIELD: cpu time 0.0031: real time 0.0031 FORLOC: cpu time 0.0284: real time 0.0284 FORNL : cpu time 5.8692: real time 5.8687 STRESS: cpu time 14.3853: real time 14.4076 FORCOR: cpu time 0.0367: real time 0.0368 OFIELD: cpu time 0.0150: real time 0.0151 FORNLD: cpu time 864.7858: real time 866.0657 PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst) ----------------------------------------------------------------------------- -0.00102 0.00024 48.66952 ( -0.00003 0.00000 1.91172) 0.00027 0.00061 -0.23461 ( 0.00000 -0.00002 -0.00678) 48.66947 -0.23458 0.00063 ( 1.91172 -0.00678 -0.00002) PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2) ----------------------------------------------------------------------------- -0.00001 0.00000 0.58372 0.00000 0.00001 -0.00281 0.58372 -0.00281 0.00001 POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic) ----------------------------------------------------------------------------------------- 1.53664 0.89144 2.52649 2.67332 0.00622 0.00006 ( 0.21285 4.00000) 1.55141 4.45721 7.58139 2.67331 0.00625 -0.00011 ( 0.21285 4.00000) 0.00711 0.00000 10.10826 2.68183 -0.00424 -0.01597 ( 0.21280 4.00000) 12.34509 0.00000 5.05336 2.68171 -0.00425 0.01593 ( 0.21280 4.00000) 12.34481 3.56576 2.52649 2.67337 0.00625 0.00011 ( 0.21285 4.00000) 0.00739 1.78289 7.58139 2.67331 0.00626 -0.00009 ( 0.21285 4.00000) 1.55113 2.67433 10.10826 2.68179 -0.00418 -0.01592 ( 0.21280 4.00000) 1.53692 2.67433 5.05336 2.68192 -0.00423 0.01596 ( 0.21280 4.00000) 1.53664 6.24009 2.52649 2.67331 0.00631 0.00011 ( 0.21285 4.00000) 1.55141 9.80586 7.58139 2.67332 0.00624 -0.00010 ( 0.21285 4.00000) 0.00711 5.34865 10.10826 2.68180 -0.00423 -0.01588 ( 0.21280 4.00000) 12.34509 5.34865 5.05336 2.68191 -0.00423 0.01595 ( 0.21280 4.00000) 12.34481 8.91441 2.52649 2.67329 0.00624 0.00015 ( 0.21285 4.00000) 0.00739 7.13154 7.58139 2.67329 0.00626 -0.00009 ( 0.21285 4.00000) 1.55113 8.02298 10.10826 2.68181 -0.00421 -0.01596 ( 0.21280 4.00000) 1.53692 8.02298 5.05336 2.68172 -0.00425 0.01590 ( 0.21280 4.00000) 4.62469 0.89144 2.52649 2.67327 0.00623 0.00017 ( 0.21285 4.00000) 4.63946 4.45721 7.58139 2.67333 0.00625 -0.00013 ( 0.21285 4.00000) 3.09515 0.00000 10.10826 2.68180 -0.00421 -0.01588 ( 0.21280 4.00000) 3.08095 0.00000 5.05336 2.68190 -0.00423 0.01597 ( 0.21280 4.00000) 3.08066 3.56576 2.52649 2.67332 0.00626 0.00016 ( 0.21285 4.00000) 3.09544 1.78289 7.58139 2.67326 0.00622 -0.00010 ( 0.21285 4.00000) 4.63918 2.67433 10.10826 2.68178 -0.00428 -0.01598 ( 0.21280 4.00000) 4.62497 2.67433 5.05336 2.68171 -0.00421 0.01592 ( 0.21280 4.00000) 4.62469 6.24009 2.52649 2.67331 0.00623 0.00009 ( 0.21285 4.00000) 4.63946 9.80586 7.58139 2.67324 0.00626 -0.00012 ( 0.21285 4.00000) 3.09515 5.34865 10.10826 2.68179 -0.00426 -0.01591 ( 0.21280 4.00000) 3.08095 5.34865 5.05336 2.68172 -0.00424 0.01593 ( 0.21280 4.00000) 3.08066 8.91441 2.52649 2.67330 0.00625 0.00004 ( 0.21285 4.00000) 3.09544 7.13154 7.58139 2.67334 0.00622 -0.00008 ( 0.21285 4.00000) 4.63918 8.02298 10.10826 2.68182 -0.00418 -0.01590 ( 0.21280 4.00000) 4.62497 8.02298 5.05336 2.68189 -0.00420 0.01596 ( 0.21280 4.00000) 7.71274 0.89144 2.52649 2.67333 0.00618 0.00012 ( 0.21285 4.00000) 7.72751 4.45721 7.58139 2.67327 0.00625 -0.00015 ( 0.21285 4.00000) 6.18320 0.00000 10.10826 2.68180 -0.00426 -0.01598 ( 0.21280 4.00000) 6.16900 0.00000 5.05336 2.68172 -0.00425 0.01591 ( 0.21280 4.00000) 6.16871 3.56576 2.52649 2.67331 0.00623 0.00012 ( 0.21285 4.00000) 6.18349 1.78289 7.58139 2.67329 0.00625 -0.00010 ( 0.21285 4.00000) 7.72723 2.67433 10.10826 2.68181 -0.00421 -0.01595 ( 0.21280 4.00000) 7.71302 2.67433 5.05336 2.68192 -0.00422 0.01594 ( 0.21280 4.00000) 7.71274 6.24009 2.52649 2.67333 0.00624 0.00018 ( 0.21285 4.00000) 7.72751 9.80586 7.58139 2.67336 0.00627 -0.00010 ( 0.21285 4.00000) 6.18320 5.34865 10.10826 2.68179 -0.00423 -0.01588 ( 0.21280 4.00000) 6.16900 5.34865 5.05336 2.68191 -0.00423 0.01595 ( 0.21280 4.00000) 6.16871 8.91441 2.52649 2.67328 0.00629 0.00017 ( 0.21285 4.00000) 6.18349 7.13154 7.58139 2.67325 0.00624 -0.00011 ( 0.21285 4.00000) 7.72723 8.02298 10.10826 2.68183 -0.00422 -0.01601 ( 0.21280 4.00000) 7.71302 8.02298 5.05336 2.68173 -0.00423 0.01588 ( 0.21280 4.00000) 10.80079 0.89144 2.52649 2.67332 0.00625 0.00017 ( 0.21285 4.00000) 10.81556 4.45721 7.58139 2.67332 0.00622 -0.00008 ( 0.21285 4.00000) 9.27125 0.00000 10.10826 2.68179 -0.00421 -0.01589 ( 0.21280 4.00000) 9.25705 0.00000 5.05336 2.68191 -0.00421 0.01598 ( 0.21280 4.00000) 9.25676 3.56576 2.52649 2.67332 0.00628 0.00017 ( 0.21285 4.00000) 9.27154 1.78289 7.58139 2.67325 0.00624 -0.00013 ( 0.21285 4.00000) 10.81528 2.67433 10.10826 2.68183 -0.00426 -0.01599 ( 0.21280 4.00000) 10.80107 2.67433 5.05336 2.68173 -0.00425 0.01593 ( 0.21280 4.00000) 10.80079 6.24009 2.52649 2.67333 0.00626 0.00005 ( 0.21285 4.00000) 10.81556 9.80586 7.58139 2.67322 0.00626 -0.00013 ( 0.21285 4.00000) 9.27125 5.34865 10.10826 2.68181 -0.00425 -0.01593 ( 0.21280 4.00000) 9.25705 5.34865 5.05336 2.68172 -0.00424 0.01589 ( 0.21280 4.00000) 9.25676 8.91441 2.52649 2.67332 0.00623 0.00008 ( 0.21285 4.00000) 9.27154 7.13154 7.58139 2.67334 0.00623 -0.00007 ( 0.21285 4.00000) 10.81528 8.02298 10.10826 2.68183 -0.00418 -0.01590 ( 0.21280 4.00000) 10.80107 8.02298 5.05336 2.68191 -0.00424 0.01595 ( 0.21280 4.00000) 1.56402 0.89144 4.42750 -2.69868 0.00037 -0.00510 ( -0.08975 4.00000) 1.52403 4.45721 9.48240 -2.69876 0.00015 0.00507 ( -0.08975 4.00000) 0.01610 0.00000 1.89353 -2.65348 -0.00227 -0.01031 ( -0.08959 4.00000) 12.33610 0.00000 6.94843 -2.65354 -0.00223 0.01040 ( -0.08959 4.00000) 0.02000 3.56576 4.42750 -2.69868 0.00039 -0.00516 ( -0.08975 4.00000) 12.33220 1.78289 9.48240 -2.69882 0.00031 0.00504 ( -0.08975 4.00000) 1.56012 2.67433 1.89353 -2.65351 -0.00230 -0.01034 ( -0.08959 4.00000) 1.52793 2.67433 6.94843 -2.65345 -0.00236 0.01028 ( -0.08959 4.00000) 1.56402 6.24009 4.42750 -2.69866 0.00014 -0.00502 ( -0.08975 4.00000) 1.52403 9.80586 9.48240 -2.69881 0.00023 0.00510 ( -0.08975 4.00000) 0.01610 5.34865 1.89353 -2.65341 -0.00229 -0.01041 ( -0.08959 4.00000) 12.33610 5.34865 6.94843 -2.65347 -0.00229 0.01030 ( -0.08959 4.00000) 0.02000 8.91441 4.42750 -2.69863 0.00008 -0.00507 ( -0.08975 4.00000) 12.33220 7.13154 9.48240 -2.69878 0.00019 0.00509 ( -0.08975 4.00000) 1.56012 8.02298 1.89353 -2.65335 -0.00229 -0.01029 ( -0.08959 4.00000) 1.52793 8.02298 6.94843 -2.65350 -0.00211 0.01036 ( -0.08959 4.00000) 4.65207 0.89144 4.42750 -2.69868 0.00004 -0.00501 ( -0.08975 4.00000) 4.61208 4.45721 9.48240 -2.69882 0.00026 0.00500 ( -0.08975 4.00000) 3.10414 0.00000 1.89353 -2.65343 -0.00232 -0.01039 ( -0.08959 4.00000) 3.07196 0.00000 6.94843 -2.65344 -0.00227 0.01029 ( -0.08959 4.00000) 3.10805 3.56576 4.42750 -2.69866 0.00010 -0.00503 ( -0.08975 4.00000) 3.06805 1.78289 9.48240 -2.69876 0.00020 0.00510 ( -0.08975 4.00000) 4.64817 2.67433 1.89353 -2.65348 -0.00228 -0.01022 ( -0.08959 4.00000) 4.61598 2.67433 6.94843 -2.65351 -0.00210 0.01039 ( -0.08959 4.00000) 4.65207 6.24009 4.42750 -2.69868 0.00040 -0.00510 ( -0.08975 4.00000) 4.61208 9.80586 9.48240 -2.69876 0.00018 0.00506 ( -0.08975 4.00000) 3.10414 5.34865 1.89353 -2.65341 -0.00225 -0.01027 ( -0.08959 4.00000) 3.07196 5.34865 6.94843 -2.65354 -0.00220 0.01038 ( -0.08959 4.00000) 3.10805 8.91441 4.42750 -2.69870 0.00037 -0.00513 ( -0.08975 4.00000) 3.06805 7.13154 9.48240 -2.69882 0.00027 0.00507 ( -0.08975 4.00000) 4.64817 8.02298 1.89353 -2.65342 -0.00226 -0.01039 ( -0.08959 4.00000) 4.61598 8.02298 6.94843 -2.65349 -0.00233 0.01026 ( -0.08959 4.00000) 7.74012 0.89144 4.42750 -2.69867 0.00037 -0.00511 ( -0.08975 4.00000) 7.70013 4.45721 9.48240 -2.69878 0.00017 0.00507 ( -0.08975 4.00000) 6.19219 0.00000 1.89353 -2.65341 -0.00226 -0.01033 ( -0.08959 4.00000) 6.16001 0.00000 6.94843 -2.65355 -0.00216 0.01039 ( -0.08959 4.00000) 6.19610 3.56576 4.42750 -2.69868 0.00037 -0.00515 ( -0.08975 4.00000) 6.15610 1.78289 9.48240 -2.69878 0.00026 0.00501 ( -0.08975 4.00000) 7.73622 2.67433 1.89353 -2.65347 -0.00223 -0.01027 ( -0.08959 4.00000) 7.70403 2.67433 6.94843 -2.65344 -0.00231 0.01027 ( -0.08959 4.00000) 7.74012 6.24009 4.42750 -2.69864 0.00011 -0.00503 ( -0.08975 4.00000) 7.70013 9.80586 9.48240 -2.69880 0.00024 0.00505 ( -0.08975 4.00000) 6.19219 5.34865 1.89353 -2.65347 -0.00235 -0.01038 ( -0.08959 4.00000) 6.16001 5.34865 6.94843 -2.65344 -0.00235 0.01026 ( -0.08959 4.00000) 6.19610 8.91441 4.42750 -2.69872 0.00015 -0.00499 ( -0.08975 4.00000) 6.15610 7.13154 9.48240 -2.69877 0.00024 0.00505 ( -0.08975 4.00000) 7.73622 8.02298 1.89353 -2.65342 -0.00224 -0.01024 ( -0.08959 4.00000) 7.70403 8.02298 6.94843 -2.65346 -0.00217 0.01034 ( -0.08959 4.00000) 10.82817 0.89144 4.42750 -2.69866 0.00013 -0.00498 ( -0.08975 4.00000) 10.78818 4.45721 9.48240 -2.69884 0.00020 0.00507 ( -0.08975 4.00000) 9.28024 0.00000 1.89353 -2.65342 -0.00230 -0.01040 ( -0.08959 4.00000) 9.24806 0.00000 6.94843 -2.65348 -0.00231 0.01028 ( -0.08959 4.00000) 9.28415 3.56576 4.42750 -2.69872 0.00009 -0.00499 ( -0.08975 4.00000) 9.24415 1.78289 9.48240 -2.69878 0.00017 0.00512 ( -0.08975 4.00000) 10.82427 2.67433 1.89353 -2.65343 -0.00226 -0.01027 ( -0.08959 4.00000) 10.79208 2.67433 6.94843 -2.65344 -0.00211 0.01038 ( -0.08959 4.00000) 10.82817 6.24009 4.42750 -2.69864 0.00037 -0.00510 ( -0.08975 4.00000) 10.78818 9.80586 9.48240 -2.69875 0.00018 0.00508 ( -0.08975 4.00000) 9.28024 5.34865 1.89353 -2.65344 -0.00222 -0.01027 ( -0.08959 4.00000) 9.24806 5.34865 6.94843 -2.65348 -0.00224 0.01036 ( -0.08959 4.00000) 9.28415 8.91441 4.42750 -2.69871 0.00035 -0.00512 ( -0.08975 4.00000) 9.24415 7.13154 9.48240 -2.69884 0.00023 0.00504 ( -0.08975 4.00000) 10.82427 8.02298 1.89353 -2.65342 -0.00232 -0.01037 ( -0.08959 4.00000) 10.79208 8.02298 6.94843 -2.65347 -0.00233 0.01027 ( -0.08959 4.00000) ----------------------------------------------------------------------------------------- total drift (improves with k-points): 0.09348 -0.00042 0.00026 -------------------------------------------------------------------------------------------------------- Linear response to external field, progress : Direction: 2 ----------------------------------------- Iteration 2( 1) --------------------------------------- POT+DIJ: cpu time 4.6503: real time 4.6556 HAMIL1: cpu time 6.3247: real time 6.3345 LRDIAG: cpu time 3.4452: real time 3.4484 LRDIIS: cpu time 15.7570: real time 15.7791 LRDIAG: cpu time 4.2430: real time 4.2468 -------------------------------------------- LOOP: cpu time 34.4203: real time 34.4646 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 = -22.47506027 --------------------------------------------------- free energy TOTEN = -22.47506027 eV energy without entropy = -22.47506027 ----------------------------------------- Iteration 2( 2) --------------------------------------- POT+DIJ: cpu time 3.7917: real time 3.7974 HAMIL1: cpu time 6.1938: real time 6.2032 LRDIAG: cpu time 3.3711: real time 3.3747 LRDIIS: cpu time 13.9061: real time 13.9287 LRDIAG: cpu time 3.8252: real time 3.8288 MIXING: cpu time 0.0590: real time 0.0592 -------------------------------------------- LOOP: cpu time 33.7788: real time 33.8270 Broyden mixing: rms(total) = 0.69589E+00 rms(broyden)= 0.69559E+00 rms(prec ) = 0.82014E+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 = -23.06364702 --------------------------------------------------- free energy TOTEN = -23.06364702 eV energy without entropy = -23.06364702 ----------------------------------------- Iteration 2( 3) --------------------------------------- POT+DIJ: cpu time 4.2598: real time 4.2664 HAMIL1: cpu time 6.8816: real time 6.8894 LRDIAG: cpu time 4.1711: real time 4.1752 LRDIIS: cpu time 14.1582: real time 14.1804 LRDIAG: cpu time 3.1036: real time 3.1051 MIXING: cpu time 0.0613: real time 0.0614 -------------------------------------------- LOOP: cpu time 35.2758: real time 35.3205 Broyden mixing: rms(total) = 0.41082E+00 rms(broyden)= 0.41080E+00 rms(prec ) = 0.47804E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3588 2.3588 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.43842099 -V(xc)+E(xc) XCENC = 0.25266726 PAW double counting = 1.95191004 -1.94974949 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.22963515 --------------------------------------------------- free energy TOTEN = -22.41322833 eV energy without entropy = -22.41322833 ----------------------------------------- Iteration 2( 4) --------------------------------------- POT+DIJ: cpu time 3.7729: real time 3.7781 HAMIL1: cpu time 6.2625: real time 6.2717 LRDIAG: cpu time 3.9498: real time 3.9527 LRDIIS: cpu time 14.1469: real time 14.1681 LRDIAG: cpu time 2.8384: real time 2.8408 MIXING: cpu time 0.0559: real time 0.0560 -------------------------------------------- LOOP: cpu time 33.4532: real time 33.4963 Broyden mixing: rms(total) = 0.64040E-01 rms(broyden)= 0.64034E-01 rms(prec ) = 0.72746E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.2190 2.0586 2.3795 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.33003697 -V(xc)+E(xc) XCENC = 1.41718415 PAW double counting = 10.44838519 -10.43505338 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.42339415 --------------------------------------------------- free energy TOTEN = -22.32291516 eV energy without entropy = -22.32291516 ----------------------------------------- Iteration 2( 5) --------------------------------------- POT+DIJ: cpu time 3.8242: real time 3.8297 HAMIL1: cpu time 6.2369: real time 6.2472 LRDIAG: cpu time 3.4128: real time 3.4162 LRDIIS: cpu time 14.2601: real time 14.2814 LRDIAG: cpu time 2.6950: real time 2.6969 MIXING: cpu time 0.0611: real time 0.0613 -------------------------------------------- LOOP: cpu time 33.0952: real time 33.1403 Broyden mixing: rms(total) = 0.76735E-02 rms(broyden)= 0.76717E-02 rms(prec ) = 0.83760E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0148 1.4758 2.4668 2.1019 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.40619573 -V(xc)+E(xc) XCENC = 1.54847432 PAW double counting = 10.35378003 -10.33828903 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.51654728 --------------------------------------------------- free energy TOTEN = -22.35877769 eV energy without entropy = -22.35877769 ----------------------------------------- Iteration 2( 6) --------------------------------------- POT+DIJ: cpu time 3.7647: real time 3.7707 HAMIL1: cpu time 6.1780: real time 6.1885 LRDIAG: cpu time 3.3795: real time 3.3831 LRDIIS: cpu time 14.5429: real time 14.5619 LRDIAG: cpu time 3.3779: real time 3.3809 MIXING: cpu time 0.0563: real time 0.0563 -------------------------------------------- LOOP: cpu time 34.4509: real time 34.4958 Broyden mixing: rms(total) = 0.37142E-02 rms(broyden)= 0.37136E-02 rms(prec ) = 0.39911E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1108 1.0515 3.0204 1.8673 2.5041 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41831942 -V(xc)+E(xc) XCENC = 1.56201686 PAW double counting = 10.14890820 -10.13345939 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52297912 --------------------------------------------------- free energy TOTEN = -22.36383286 eV energy without entropy = -22.36383286 ----------------------------------------- Iteration 2( 7) --------------------------------------- POT+DIJ: cpu time 4.1242: real time 4.1302 HAMIL1: cpu time 6.7576: real time 6.7686 LRDIAG: cpu time 3.4303: real time 3.4337 LRDIIS: cpu time 14.5235: real time 14.5436 LRDIAG: cpu time 3.3875: real time 3.3898 MIXING: cpu time 0.0447: real time 0.0448 -------------------------------------------- LOOP: cpu time 36.0353: real time 36.0804 Broyden mixing: rms(total) = 0.75462E-03 rms(broyden)= 0.75438E-03 rms(prec ) = 0.89093E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8671 2.8307 2.4335 1.9783 0.9345 1.1583 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42186423 -V(xc)+E(xc) XCENC = 1.56853678 PAW double counting = 9.94803578 -9.93268217 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52930469 --------------------------------------------------- free energy TOTEN = -22.36727854 eV energy without entropy = -22.36727854 ----------------------------------------- Iteration 2( 8) --------------------------------------- POT+DIJ: cpu time 3.7596: real time 3.7639 HAMIL1: cpu time 7.2709: real time 7.2789 LRDIAG: cpu time 3.3774: real time 3.3805 LRDIIS: cpu time 14.8162: real time 14.8382 LRDIAG: cpu time 3.0989: real time 3.1019 MIXING: cpu time 0.0326: real time 0.0327 -------------------------------------------- LOOP: cpu time 34.9937: real time 35.0367 Broyden mixing: rms(total) = 0.20801E-03 rms(broyden)= 0.20788E-03 rms(prec ) = 0.24313E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8658 2.9028 2.4542 1.9419 1.9419 0.9769 0.9769 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42454769 -V(xc)+E(xc) XCENC = 1.56926936 PAW double counting = 9.97286267 -9.95750059 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52721789 --------------------------------------------------- free energy TOTEN = -22.36713415 eV energy without entropy = -22.36713415 ----------------------------------------- Iteration 2( 9) --------------------------------------- POT+DIJ: cpu time 3.8356: real time 3.8413 HAMIL1: cpu time 6.2356: real time 6.2463 LRDIAG: cpu time 3.3379: real time 3.3415 LRDIIS: cpu time 15.2420: real time 15.2661 LRDIAG: cpu time 3.0783: real time 3.0810 MIXING: cpu time 0.0477: real time 0.0479 -------------------------------------------- LOOP: cpu time 34.3984: real time 34.4482 Broyden mixing: rms(total) = 0.49339E-04 rms(broyden)= 0.49314E-04 rms(prec ) = 0.53743E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8238 2.8841 2.4990 2.3158 1.9151 1.2010 1.0217 0.9299 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42412020 -V(xc)+E(xc) XCENC = 1.56924107 PAW double counting = 9.97372373 -9.95835306 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52769195 --------------------------------------------------- free energy TOTEN = -22.36720041 eV energy without entropy = -22.36720041 ----------------------------------------- Iteration 2( 10) --------------------------------------- POT+DIJ: cpu time 3.4439: real time 3.4480 HAMIL1: cpu time 6.2179: real time 6.2277 LRDIAG: cpu time 3.4270: real time 3.4308 LRDIIS: cpu time 16.5922: real time 16.6167 LRDIAG: cpu time 3.1067: real time 3.1097 MIXING: cpu time 0.0438: real time 0.0439 -------------------------------------------- LOOP: cpu time 35.4750: real time 35.5231 Broyden mixing: rms(total) = 0.19801E-04 rms(broyden)= 0.19797E-04 rms(prec ) = 0.21477E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8248 2.9155 2.5717 2.4574 2.0147 1.6740 1.0470 0.9592 0.9592 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42411804 -V(xc)+E(xc) XCENC = 1.56921946 PAW double counting = 9.97467801 -9.95930667 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52767681 --------------------------------------------------- free energy TOTEN = -22.36720406 eV energy without entropy = -22.36720406 ----------------------------------------- Iteration 2( 11) --------------------------------------- POT+DIJ: cpu time 3.7889: real time 3.7940 HAMIL1: cpu time 6.2642: real time 6.2740 LRDIAG: cpu time 3.3924: real time 3.3960 LRDIIS: cpu time 17.5530: real time 17.5767 LRDIAG: cpu time 3.1043: real time 3.1070 MIXING: cpu time 0.0459: real time 0.0460 -------------------------------------------- LOOP: cpu time 36.7828: real time 36.8303 Broyden mixing: rms(total) = 0.76244E-05 rms(broyden)= 0.76233E-05 rms(prec ) = 0.90985E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7945 2.9235 2.7304 2.4449 2.0971 1.9159 1.1544 1.0401 0.9580 0.8860 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42410329 -V(xc)+E(xc) XCENC = 1.56922713 PAW double counting = 9.97563460 -9.96026206 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52770325 --------------------------------------------------- free energy TOTEN = -22.36720688 eV energy without entropy = -22.36720688 ----------------------------------------- Iteration 2( 12) --------------------------------------- POT+DIJ: cpu time 3.7986: real time 3.8043 HAMIL1: cpu time 6.2212: real time 6.2321 LRDIAG: cpu time 3.3747: real time 3.3780 LRDIIS: cpu time 17.7492: real time 17.7777 LRDIAG: cpu time 3.0908: real time 3.0946 MIXING: cpu time 0.0498: real time 0.0500 -------------------------------------------- LOOP: cpu time 36.9403: real time 36.9958 Broyden mixing: rms(total) = 0.12469E-05 rms(broyden)= 0.12455E-05 rms(prec ) = 0.13402E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7355 2.9267 2.6979 2.4393 2.1598 1.8871 1.2095 1.2095 0.9521 0.9521 0.9214 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42410990 -V(xc)+E(xc) XCENC = 1.56922596 PAW double counting = 9.97568704 -9.96031472 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52769545 --------------------------------------------------- free energy TOTEN = -22.36720708 eV energy without entropy = -22.36720708 ----------------------------------------- Iteration 2( 13) --------------------------------------- POT+DIJ: cpu time 3.8120: real time 3.8187 HAMIL1: cpu time 6.2237: real time 6.2329 LRDIAG: cpu time 3.3496: real time 3.3542 LRDIIS: cpu time 18.2713: real time 18.3007 LRDIAG: cpu time 3.3952: real time 3.3995 MIXING: cpu time 0.1113: real time 0.1118 -------------------------------------------- LOOP: cpu time 37.6951: real time 37.7526 Broyden mixing: rms(total) = 0.10993E-05 rms(broyden)= 0.10993E-05 rms(prec ) = 0.12946E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6893 2.9368 2.7144 2.4399 2.2265 1.8855 1.5775 1.1712 0.9775 0.9775 0.9442 0.7309 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42411005 -V(xc)+E(xc) XCENC = 1.56922643 PAW double counting = 9.97569753 -9.96032523 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52769586 --------------------------------------------------- free energy TOTEN = -22.36720718 eV energy without entropy = -22.36720718 ----------------------------------------- Iteration 2( 14) --------------------------------------- POT+DIJ: cpu time 3.4500: real time 3.4559 HAMIL1: cpu time 6.2566: real time 6.2660 LRDIAG: cpu time 3.4577: real time 3.4613 LRDIIS: cpu time 18.7557: real time 18.7845 LRDIAG: cpu time 3.9340: real time 3.9367 MIXING: cpu time 0.0699: real time 0.0700 -------------------------------------------- LOOP: cpu time 38.5122: real time 38.5657 Broyden mixing: rms(total) = 0.42700E-06 rms(broyden)= 0.42688E-06 rms(prec ) = 0.47689E-06 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6426 2.9409 2.7275 2.4502 2.2746 1.8767 1.7653 1.1946 1.0098 1.0098 0.9580 0.7997 0.7042 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42411130 -V(xc)+E(xc) XCENC = 1.56922666 PAW double counting = 9.97570251 -9.96033024 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52769481 --------------------------------------------------- free energy TOTEN = -22.36720718 eV energy without entropy = -22.36720718 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 2 : 0.018 44.336 -0.000 dielectric tensor component 2 : 0.002 7.006 -0.000 -------------------------------------------------------------------------------------------------------- FORLOC: cpu time 0.0147: real time 0.0148 FORNL : cpu time 5.7815: real time 5.7828 STRESS: cpu time 12.7962: real time 12.8132 FORCOR: cpu time 0.0385: real time 0.0385 OFIELD: cpu time 0.0108: real time 0.0109 FORLOC: cpu time 0.0150: real time 0.0150 FORNL : cpu time 5.7954: real time 5.7992 STRESS: cpu time 12.9768: real time 12.9963 FORCOR: cpu time 0.0392: real time 0.0393 OFIELD: cpu time 0.0097: real time 0.0098 FORNLD: cpu time 755.6392: real time 756.3188 PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst) ----------------------------------------------------------------------------- 0.00014 0.00017 -0.23534 ( -0.00000 0.00000 -0.00679) 0.00027 -0.00008 48.57367 ( 0.00000 -0.00001 1.91272) -0.23531 48.57369 0.00008 ( -0.00679 1.91272 -0.00001) PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2) ----------------------------------------------------------------------------- 0.00000 0.00000 -0.00282 0.00000 -0.00000 0.58257 -0.00282 0.58257 0.00000 POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic) ----------------------------------------------------------------------------------------- 1.53664 0.89144 2.52649 0.00631 2.67137 0.00028 ( 0.21285 4.00000) 1.55141 4.45721 7.58139 0.00622 2.67138 -0.00020 ( 0.21285 4.00000) 0.00711 0.00000 10.10826 -0.00419 2.67912 0.00010 ( 0.21280 4.00000) 12.34509 0.00000 5.05336 -0.00419 2.67914 -0.00011 ( 0.21280 4.00000) 12.34481 3.56576 2.52649 0.00622 2.67137 0.00029 ( 0.21285 4.00000) 0.00739 1.78289 7.58139 0.00626 2.67131 -0.00024 ( 0.21285 4.00000) 1.55113 2.67433 10.10826 -0.00421 2.67920 0.00008 ( 0.21280 4.00000) 1.53692 2.67433 5.05336 -0.00425 2.67912 -0.00010 ( 0.21280 4.00000) 1.53664 6.24009 2.52649 0.00624 2.67138 0.00027 ( 0.21285 4.00000) 1.55141 9.80586 7.58139 0.00625 2.67136 -0.00027 ( 0.21285 4.00000) 0.00711 5.34865 10.10826 -0.00418 2.67910 0.00008 ( 0.21280 4.00000) 12.34509 5.34865 5.05336 -0.00422 2.67911 -0.00011 ( 0.21280 4.00000) 12.34481 8.91441 2.52649 0.00622 2.67137 0.00022 ( 0.21285 4.00000) 0.00739 7.13154 7.58139 0.00623 2.67135 -0.00024 ( 0.21285 4.00000) 1.55113 8.02298 10.10826 -0.00420 2.67906 0.00014 ( 0.21280 4.00000) 1.53692 8.02298 5.05336 -0.00419 2.67911 -0.00011 ( 0.21280 4.00000) 4.62469 0.89144 2.52649 0.00623 2.67136 0.00028 ( 0.21285 4.00000) 4.63946 4.45721 7.58139 0.00626 2.67137 -0.00015 ( 0.21285 4.00000) 3.09515 0.00000 10.10826 -0.00423 2.67912 0.00014 ( 0.21280 4.00000) 3.08095 0.00000 5.05336 -0.00420 2.67914 -0.00011 ( 0.21280 4.00000) 3.08066 3.56576 2.52649 0.00624 2.67135 0.00028 ( 0.21285 4.00000) 3.09544 1.78289 7.58139 0.00619 2.67130 -0.00022 ( 0.21285 4.00000) 4.63918 2.67433 10.10826 -0.00415 2.67922 0.00006 ( 0.21280 4.00000) 4.62497 2.67433 5.05336 -0.00421 2.67910 -0.00014 ( 0.21280 4.00000) 4.62469 6.24009 2.52649 0.00623 2.67138 0.00024 ( 0.21285 4.00000) 4.63946 9.80586 7.58139 0.00621 2.67132 -0.00024 ( 0.21285 4.00000) 3.09515 5.34865 10.10826 -0.00420 2.67911 0.00003 ( 0.21280 4.00000) 3.08095 5.34865 5.05336 -0.00419 2.67914 -0.00011 ( 0.21280 4.00000) 3.08066 8.91441 2.52649 0.00621 2.67133 0.00026 ( 0.21285 4.00000) 3.09544 7.13154 7.58139 0.00624 2.67140 -0.00024 ( 0.21285 4.00000) 4.63918 8.02298 10.10826 -0.00420 2.67907 0.00016 ( 0.21280 4.00000) 4.62497 8.02298 5.05336 -0.00423 2.67916 -0.00003 ( 0.21280 4.00000) 7.71274 0.89144 2.52649 0.00626 2.67138 0.00023 ( 0.21285 4.00000) 7.72751 4.45721 7.58139 0.00625 2.67135 -0.00020 ( 0.21285 4.00000) 6.18320 0.00000 10.10826 -0.00419 2.67912 0.00011 ( 0.21280 4.00000) 6.16900 0.00000 5.05336 -0.00422 2.67912 -0.00013 ( 0.21280 4.00000) 6.16871 3.56576 2.52649 0.00624 2.67132 0.00027 ( 0.21285 4.00000) 6.18349 1.78289 7.58139 0.00627 2.67133 -0.00021 ( 0.21285 4.00000) 7.72723 2.67433 10.10826 -0.00419 2.67917 0.00012 ( 0.21280 4.00000) 7.71302 2.67433 5.05336 -0.00420 2.67910 -0.00011 ( 0.21280 4.00000) 7.71274 6.24009 2.52649 0.00624 2.67136 0.00027 ( 0.21285 4.00000) 7.72751 9.80586 7.58139 0.00625 2.67135 -0.00026 ( 0.21285 4.00000) 6.18320 5.34865 10.10826 -0.00420 2.67912 0.00006 ( 0.21280 4.00000) 6.16900 5.34865 5.05336 -0.00420 2.67914 -0.00010 ( 0.21280 4.00000) 6.16871 8.91441 2.52649 0.00619 2.67140 0.00020 ( 0.21285 4.00000) 6.18349 7.13154 7.58139 0.00621 2.67140 -0.00019 ( 0.21285 4.00000) 7.72723 8.02298 10.10826 -0.00421 2.67909 0.00010 ( 0.21280 4.00000) 7.71302 8.02298 5.05336 -0.00416 2.67913 -0.00012 ( 0.21280 4.00000) 10.80079 0.89144 2.52649 0.00625 2.67138 0.00027 ( 0.21285 4.00000) 10.81556 4.45721 7.58139 0.00624 2.67142 -0.00017 ( 0.21285 4.00000) 9.27125 0.00000 10.10826 -0.00425 2.67916 0.00012 ( 0.21280 4.00000) 9.25705 0.00000 5.05336 -0.00422 2.67914 -0.00011 ( 0.21280 4.00000) 9.25676 3.56576 2.52649 0.00623 2.67136 0.00028 ( 0.21285 4.00000) 9.27154 1.78289 7.58139 0.00622 2.67132 -0.00023 ( 0.21285 4.00000) 10.81528 2.67433 10.10826 -0.00422 2.67922 0.00005 ( 0.21280 4.00000) 10.80107 2.67433 5.05336 -0.00420 2.67916 -0.00016 ( 0.21280 4.00000) 10.80079 6.24009 2.52649 0.00625 2.67136 0.00025 ( 0.21285 4.00000) 10.81556 9.80586 7.58139 0.00623 2.67134 -0.00031 ( 0.21285 4.00000) 9.27125 5.34865 10.10826 -0.00420 2.67913 0.00005 ( 0.21280 4.00000) 9.25705 5.34865 5.05336 -0.00417 2.67910 -0.00013 ( 0.21280 4.00000) 9.25676 8.91441 2.52649 0.00625 2.67133 0.00024 ( 0.21285 4.00000) 9.27154 7.13154 7.58139 0.00626 2.67137 -0.00024 ( 0.21285 4.00000) 10.81528 8.02298 10.10826 -0.00424 2.67904 0.00014 ( 0.21280 4.00000) 10.80107 8.02298 5.05336 -0.00421 2.67914 -0.00009 ( 0.21280 4.00000) 1.56402 0.89144 4.42750 0.00012 -2.69566 0.00009 ( -0.08975 4.00000) 1.52403 4.45721 9.48240 0.00014 -2.69561 -0.00006 ( -0.08975 4.00000) 0.01610 0.00000 1.89353 -0.00224 -2.65053 -0.00012 ( -0.08959 4.00000) 12.33610 0.00000 6.94843 -0.00223 -2.65068 0.00016 ( -0.08959 4.00000) 0.02000 3.56576 4.42750 0.00021 -2.69562 0.00018 ( -0.08975 4.00000) 12.33220 1.78289 9.48240 0.00024 -2.69569 -0.00014 ( -0.08975 4.00000) 1.56012 2.67433 1.89353 -0.00227 -2.65043 -0.00016 ( -0.08959 4.00000) 1.52793 2.67433 6.94843 -0.00220 -2.65067 0.00006 ( -0.08959 4.00000) 1.56402 6.24009 4.42750 0.00024 -2.69572 0.00015 ( -0.08975 4.00000) 1.52403 9.80586 9.48240 0.00026 -2.69569 -0.00004 ( -0.08975 4.00000) 0.01610 5.34865 1.89353 -0.00231 -2.65036 -0.00003 ( -0.08959 4.00000) 12.33610 5.34865 6.94843 -0.00223 -2.65064 0.00021 ( -0.08959 4.00000) 0.02000 8.91441 4.42750 0.00014 -2.69574 0.00010 ( -0.08975 4.00000) 12.33220 7.13154 9.48240 0.00013 -2.69571 -0.00008 ( -0.08975 4.00000) 1.56012 8.02298 1.89353 -0.00224 -2.65053 -0.00009 ( -0.08959 4.00000) 1.52793 8.02298 6.94843 -0.00220 -2.65064 0.00014 ( -0.08959 4.00000) 4.65207 0.89144 4.42750 0.00020 -2.69576 0.00010 ( -0.08975 4.00000) 4.61208 4.45721 9.48240 0.00027 -2.69579 -0.00001 ( -0.08975 4.00000) 3.10414 0.00000 1.89353 -0.00241 -2.65038 0.00003 ( -0.08959 4.00000) 3.07196 0.00000 6.94843 -0.00225 -2.65065 0.00015 ( -0.08959 4.00000) 3.10805 3.56576 4.42750 0.00020 -2.69577 0.00004 ( -0.08975 4.00000) 3.06805 1.78289 9.48240 0.00007 -2.69566 -0.00005 ( -0.08975 4.00000) 4.64817 2.67433 1.89353 -0.00221 -2.65065 -0.00016 ( -0.08959 4.00000) 4.61598 2.67433 6.94843 -0.00217 -2.65069 0.00017 ( -0.08959 4.00000) 4.65207 6.24009 4.42750 0.00016 -2.69572 0.00004 ( -0.08975 4.00000) 4.61208 9.80586 9.48240 0.00015 -2.69572 0.00001 ( -0.08975 4.00000) 3.10414 5.34865 1.89353 -0.00218 -2.65048 -0.00010 ( -0.08959 4.00000) 3.07196 5.34865 6.94843 -0.00218 -2.65070 0.00025 ( -0.08959 4.00000) 3.10805 8.91441 4.42750 0.00020 -2.69572 0.00011 ( -0.08975 4.00000) 3.06805 7.13154 9.48240 0.00024 -2.69582 -0.00009 ( -0.08975 4.00000) 4.64817 8.02298 1.89353 -0.00231 -2.65036 -0.00020 ( -0.08959 4.00000) 4.61598 8.02298 6.94843 -0.00225 -2.65059 0.00020 ( -0.08959 4.00000) 7.74012 0.89144 4.42750 0.00024 -2.69565 0.00010 ( -0.08975 4.00000) 7.70013 4.45721 9.48240 0.00015 -2.69565 -0.00005 ( -0.08975 4.00000) 6.19219 0.00000 1.89353 -0.00219 -2.65054 -0.00010 ( -0.08959 4.00000) 6.16001 0.00000 6.94843 -0.00222 -2.65063 0.00027 ( -0.08959 4.00000) 6.19610 3.56576 4.42750 0.00018 -2.69570 0.00014 ( -0.08975 4.00000) 6.15610 1.78289 9.48240 0.00021 -2.69571 -0.00004 ( -0.08975 4.00000) 7.73622 2.67433 1.89353 -0.00228 -2.65041 -0.00015 ( -0.08959 4.00000) 7.70403 2.67433 6.94843 -0.00217 -2.65070 0.00014 ( -0.08959 4.00000) 7.74012 6.24009 4.42750 0.00020 -2.69576 0.00016 ( -0.08975 4.00000) 7.70013 9.80586 9.48240 0.00024 -2.69575 0.00001 ( -0.08975 4.00000) 6.19219 5.34865 1.89353 -0.00230 -2.65039 -0.00005 ( -0.08959 4.00000) 6.16001 5.34865 6.94843 -0.00226 -2.65066 0.00017 ( -0.08959 4.00000) 6.19610 8.91441 4.42750 0.00016 -2.69572 0.00011 ( -0.08975 4.00000) 6.15610 7.13154 9.48240 0.00013 -2.69572 -0.00006 ( -0.08975 4.00000) 7.73622 8.02298 1.89353 -0.00218 -2.65059 -0.00012 ( -0.08959 4.00000) 7.70403 8.02298 6.94843 -0.00223 -2.65054 0.00020 ( -0.08959 4.00000) 10.82817 0.89144 4.42750 0.00021 -2.69570 0.00008 ( -0.08975 4.00000) 10.78818 4.45721 9.48240 0.00022 -2.69579 -0.00005 ( -0.08975 4.00000) 9.28024 0.00000 1.89353 -0.00233 -2.65036 -0.00006 ( -0.08959 4.00000) 9.24806 0.00000 6.94843 -0.00221 -2.65067 0.00013 ( -0.08959 4.00000) 9.28415 3.56576 4.42750 0.00021 -2.69574 0.00009 ( -0.08975 4.00000) 9.24415 1.78289 9.48240 0.00010 -2.69568 -0.00001 ( -0.08975 4.00000) 10.82427 2.67433 1.89353 -0.00217 -2.65054 -0.00021 ( -0.08959 4.00000) 10.79208 2.67433 6.94843 -0.00226 -2.65068 0.00011 ( -0.08959 4.00000) 10.82817 6.24009 4.42750 0.00014 -2.69572 0.00006 ( -0.08975 4.00000) 10.78818 9.80586 9.48240 0.00019 -2.69567 -0.00004 ( -0.08975 4.00000) 9.28024 5.34865 1.89353 -0.00222 -2.65056 -0.00009 ( -0.08959 4.00000) 9.24806 5.34865 6.94843 -0.00222 -2.65064 0.00020 ( -0.08959 4.00000) 9.28415 8.91441 4.42750 0.00020 -2.69568 0.00011 ( -0.08975 4.00000) 9.24415 7.13154 9.48240 0.00026 -2.69576 -0.00008 ( -0.08975 4.00000) 10.82427 8.02298 1.89353 -0.00234 -2.65035 -0.00018 ( -0.08959 4.00000) 10.79208 8.02298 6.94843 -0.00224 -2.65059 0.00016 ( -0.08959 4.00000) ----------------------------------------------------------------------------------------- total drift (improves with k-points): -0.00061 0.13496 0.00206 -------------------------------------------------------------------------------------------------------- Linear response to external field, progress : Direction: 3 ----------------------------------------- Iteration 3( 1) --------------------------------------- POT+DIJ: cpu time 3.7022: real time 3.7048 HAMIL1: cpu time 6.0053: real time 6.0088 LRDIAG: cpu time 3.1377: real time 3.1373 LRDIIS: cpu time 15.3406: real time 15.3469 LRDIAG: cpu time 4.0324: real time 4.0315 -------------------------------------------- LOOP: cpu time 32.2184: real time 32.2294 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 = -23.41640849 --------------------------------------------------- free energy TOTEN = -23.41640849 eV energy without entropy = -23.41640849 ----------------------------------------- Iteration 3( 2) --------------------------------------- POT+DIJ: cpu time 3.6840: real time 3.6855 HAMIL1: cpu time 6.0380: real time 6.0421 LRDIAG: cpu time 3.1801: real time 3.1802 LRDIIS: cpu time 13.5532: real time 13.5597 LRDIAG: cpu time 3.9683: real time 3.9677 MIXING: cpu time 0.0583: real time 0.0584 -------------------------------------------- LOOP: cpu time 32.8420: real time 32.8529 Broyden mixing: rms(total) = 0.70085E+00 rms(broyden)= 0.70045E+00 rms(prec ) = 0.82271E+00 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -24.13834015 --------------------------------------------------- free energy TOTEN = -24.13834015 eV energy without entropy = -24.13834015 ----------------------------------------- Iteration 3( 3) --------------------------------------- POT+DIJ: cpu time 4.0243: real time 4.0265 HAMIL1: cpu time 6.3199: real time 6.3217 LRDIAG: cpu time 3.1345: real time 3.1330 LRDIIS: cpu time 13.6900: real time 13.6946 LRDIAG: cpu time 2.7245: real time 2.7245 MIXING: cpu time 0.0378: real time 0.0378 -------------------------------------------- LOOP: cpu time 32.2943: real time 32.3007 Broyden mixing: rms(total) = 0.41486E+00 rms(broyden)= 0.41484E+00 rms(prec ) = 0.48112E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3720 2.3720 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.43528176 -V(xc)+E(xc) XCENC = 0.25516024 PAW double counting = 1.95370467 -1.95133026 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -23.33783294 --------------------------------------------------- free energy TOTEN = -23.51558005 eV energy without entropy = -23.51558005 ----------------------------------------- Iteration 3( 4) --------------------------------------- POT+DIJ: cpu time 3.5916: real time 3.5935 HAMIL1: cpu time 6.0261: real time 6.0282 LRDIAG: cpu time 3.1654: real time 3.1652 LRDIIS: cpu time 13.8555: real time 13.8619 LRDIAG: cpu time 2.8949: real time 2.8942 MIXING: cpu time 0.0263: real time 0.0264 -------------------------------------------- LOOP: cpu time 31.9689: real time 31.9776 Broyden mixing: rms(total) = 0.62739E-01 rms(broyden)= 0.62735E-01 rms(prec ) = 0.71385E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1960 1.9955 2.3965 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.33684943 -V(xc)+E(xc) XCENC = 1.44184337 PAW double counting = 10.67418627 -10.65955804 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.55323071 --------------------------------------------------- free energy TOTEN = -23.43360855 eV energy without entropy = -23.43360855 ----------------------------------------- Iteration 3( 5) --------------------------------------- POT+DIJ: cpu time 3.6437: real time 3.6480 HAMIL1: cpu time 6.0531: real time 6.0572 LRDIAG: cpu time 2.6183: real time 2.6179 LRDIIS: cpu time 13.9745: real time 13.9796 LRDIAG: cpu time 2.8620: real time 2.8604 MIXING: cpu time 0.0206: real time 0.0206 -------------------------------------------- LOOP: cpu time 31.4706: real time 31.4812 Broyden mixing: rms(total) = 0.92315E-02 rms(broyden)= 0.92295E-02 rms(prec ) = 0.10225E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9990 1.4370 2.4394 2.1204 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41237279 -V(xc)+E(xc) XCENC = 1.56758223 PAW double counting = 10.74617984 -10.72942717 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.63847157 --------------------------------------------------- free energy TOTEN = -23.46650946 eV energy without entropy = -23.46650946 ----------------------------------------- Iteration 3( 6) --------------------------------------- POT+DIJ: cpu time 3.0557: real time 3.0570 HAMIL1: cpu time 6.0643: real time 6.0680 LRDIAG: cpu time 3.1724: real time 3.1712 LRDIIS: cpu time 14.4921: real time 14.4976 LRDIAG: cpu time 2.9602: real time 2.9580 MIXING: cpu time 0.0400: real time 0.0400 -------------------------------------------- LOOP: cpu time 32.2595: real time 32.2658 Broyden mixing: rms(total) = 0.37703E-02 rms(broyden)= 0.37695E-02 rms(prec ) = 0.40987E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9008 0.9972 2.4558 2.4558 1.6945 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42226950 -V(xc)+E(xc) XCENC = 1.58169617 PAW double counting = 10.54005284 -10.52330758 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.64815987 --------------------------------------------------- free energy TOTEN = -23.47198794 eV energy without entropy = -23.47198794 ----------------------------------------- Iteration 3( 7) --------------------------------------- POT+DIJ: cpu time 3.7238: real time 3.7247 HAMIL1: cpu time 6.2457: real time 6.2490 LRDIAG: cpu time 2.7258: real time 2.7263 LRDIIS: cpu time 15.0317: real time 15.0445 LRDIAG: cpu time 3.1914: real time 3.1904 MIXING: cpu time 0.0453: real time 0.0452 -------------------------------------------- LOOP: cpu time 33.6681: real time 33.6837 Broyden mixing: rms(total) = 0.12836E-02 rms(broyden)= 0.12834E-02 rms(prec ) = 0.14796E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8901 2.7837 2.4169 1.9805 0.9684 1.3010 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42553790 -V(xc)+E(xc) XCENC = 1.58643345 PAW double counting = 10.41646979 -10.39978564 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65185198 --------------------------------------------------- free energy TOTEN = -23.47427229 eV energy without entropy = -23.47427229 ----------------------------------------- Iteration 3( 8) --------------------------------------- POT+DIJ: cpu time 3.9557: real time 3.9576 HAMIL1: cpu time 6.2551: real time 6.2616 LRDIAG: cpu time 3.2810: real time 3.2822 LRDIIS: cpu time 15.0008: real time 15.0094 LRDIAG: cpu time 3.1435: real time 3.1430 MIXING: cpu time 0.0490: real time 0.0491 -------------------------------------------- LOOP: cpu time 34.3364: real time 34.3541 Broyden mixing: rms(total) = 0.18756E-03 rms(broyden)= 0.18738E-03 rms(prec ) = 0.21403E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7884 2.8687 2.4547 1.9301 1.3838 1.0466 1.0466 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42984621 -V(xc)+E(xc) XCENC = 1.58972193 PAW double counting = 10.37086060 -10.35420233 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65189164 --------------------------------------------------- free energy TOTEN = -23.47535765 eV energy without entropy = -23.47535765 ----------------------------------------- Iteration 3( 9) --------------------------------------- POT+DIJ: cpu time 3.9984: real time 3.9999 HAMIL1: cpu time 6.4050: real time 6.4108 LRDIAG: cpu time 3.4368: real time 3.4367 LRDIIS: cpu time 15.4411: real time 15.4510 LRDIAG: cpu time 3.0352: real time 3.0346 MIXING: cpu time 0.0439: real time 0.0438 -------------------------------------------- LOOP: cpu time 34.9186: real time 34.9351 Broyden mixing: rms(total) = 0.94660E-04 rms(broyden)= 0.94641E-04 rms(prec ) = 0.10247E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8042 2.8545 2.4012 2.2168 1.8515 1.2764 1.0842 0.9451 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42951534 -V(xc)+E(xc) XCENC = 1.58970956 PAW double counting = 10.36684145 -10.35018155 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65229251 --------------------------------------------------- free energy TOTEN = -23.47543838 eV energy without entropy = -23.47543838 ----------------------------------------- Iteration 3( 10) --------------------------------------- POT+DIJ: cpu time 3.7958: real time 3.7982 HAMIL1: cpu time 6.2116: real time 6.2170 LRDIAG: cpu time 3.3412: real time 3.3416 LRDIIS: cpu time 16.4760: real time 16.4853 LRDIAG: cpu time 3.1689: real time 3.1680 MIXING: cpu time 0.0520: real time 0.0521 -------------------------------------------- LOOP: cpu time 35.7330: real time 35.7483 Broyden mixing: rms(total) = 0.26955E-04 rms(broyden)= 0.26948E-04 rms(prec ) = 0.31528E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8068 2.9573 2.5473 2.3543 2.0258 1.2930 1.2930 0.9920 0.9920 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42965944 -V(xc)+E(xc) XCENC = 1.58976881 PAW double counting = 10.36981636 -10.35315282 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65221837 --------------------------------------------------- free energy TOTEN = -23.47544546 eV energy without entropy = -23.47544546 ----------------------------------------- Iteration 3( 11) --------------------------------------- POT+DIJ: cpu time 3.9269: real time 3.9293 HAMIL1: cpu time 6.3849: real time 6.3911 LRDIAG: cpu time 3.2288: real time 3.2286 LRDIIS: cpu time 16.5993: real time 16.6107 LRDIAG: cpu time 2.5639: real time 2.5638 MIXING: cpu time 0.0477: real time 0.0476 -------------------------------------------- LOOP: cpu time 35.5069: real time 35.5274 Broyden mixing: rms(total) = 0.15345E-04 rms(broyden)= 0.15343E-04 rms(prec ) = 0.18684E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7172 2.9390 2.6533 2.4251 1.9763 1.3908 1.2616 1.0626 0.9767 0.7696 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42958709 -V(xc)+E(xc) XCENC = 1.58975624 PAW double counting = 10.37024680 -10.35358215 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65228721 --------------------------------------------------- free energy TOTEN = -23.47545342 eV energy without entropy = -23.47545342 ----------------------------------------- Iteration 3( 12) --------------------------------------- POT+DIJ: cpu time 3.9123: real time 3.9139 HAMIL1: cpu time 6.4915: real time 6.4976 LRDIAG: cpu time 3.5258: real time 3.5254 LRDIIS: cpu time 18.0128: real time 18.0202 LRDIAG: cpu time 2.9474: real time 2.9465 MIXING: cpu time 0.0497: real time 0.0496 -------------------------------------------- LOOP: cpu time 36.6715: real time 36.6853 Broyden mixing: rms(total) = 0.43485E-05 rms(broyden)= 0.43476E-05 rms(prec ) = 0.50020E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7454 2.9860 2.6613 2.4630 2.1704 1.8947 1.3309 0.9670 0.9670 1.0068 1.0068 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42960878 -V(xc)+E(xc) XCENC = 1.58975891 PAW double counting = 10.37047868 -10.35381414 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65226651 --------------------------------------------------- free energy TOTEN = -23.47545183 eV energy without entropy = -23.47545183 ----------------------------------------- Iteration 3( 13) --------------------------------------- POT+DIJ: cpu time 3.7410: real time 3.7428 HAMIL1: cpu time 6.2389: real time 6.2425 LRDIAG: cpu time 3.2544: real time 3.2532 LRDIIS: cpu time 18.6029: real time 18.6102 LRDIAG: cpu time 3.1472: real time 3.1453 MIXING: cpu time 0.0379: real time 0.0379 -------------------------------------------- LOOP: cpu time 37.6018: real time 37.6104 Broyden mixing: rms(total) = 0.27334E-05 rms(broyden)= 0.27332E-05 rms(prec ) = 0.34349E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7069 3.0363 2.7565 2.4295 2.2698 1.9402 1.2993 1.2993 1.0180 1.0180 0.9506 0.7580 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42961569 -V(xc)+E(xc) XCENC = 1.58976164 PAW double counting = 10.37063843 -10.35397396 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65226252 --------------------------------------------------- free energy TOTEN = -23.47545209 eV energy without entropy = -23.47545209 ----------------------------------------- Iteration 3( 14) --------------------------------------- POT+DIJ: cpu time 3.1636: real time 3.1645 HAMIL1: cpu time 6.3980: real time 6.4019 LRDIAG: cpu time 3.2592: real time 3.2585 LRDIIS: cpu time 19.0674: real time 19.0796 LRDIAG: cpu time 2.9525: real time 2.9520 MIXING: cpu time 0.0754: real time 0.0756 -------------------------------------------- LOOP: cpu time 37.1516: real time 37.1672 Broyden mixing: rms(total) = 0.56686E-06 rms(broyden)= 0.56532E-06 rms(prec ) = 0.65922E-06 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6615 3.0139 2.7765 2.3814 2.3814 1.9600 1.3692 1.2059 1.1229 1.1229 0.9595 0.8905 0.7541 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42961638 -V(xc)+E(xc) XCENC = 1.58976103 PAW double counting = 10.37063674 -10.35397232 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.65226104 --------------------------------------------------- free energy TOTEN = -23.47545198 eV energy without entropy = -23.47545198 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.000 46.552 dielectric tensor component 3 : -0.000 -0.000 7.306 -------------------------------------------------------------------------------------------------------- FORLOC: cpu time 0.0161: real time 0.0162 FORNL : cpu time 5.8216: real time 5.8290 STRESS: cpu time 13.6941: real time 13.7262 FORCOR: cpu time 0.0432: real time 0.0432 OFIELD: cpu time 0.0050: real time 0.0050 FORLOC: cpu time 0.0136: real time 0.0136 FORNL : cpu time 5.7744: real time 5.7750 STRESS: cpu time 13.2617: real time 13.2912 FORCOR: cpu time 0.0396: real time 0.0396 OFIELD: cpu time 0.0053: real time 0.0053 FORNLD: cpu time 863.9539: real time 865.4434 PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst) ----------------------------------------------------------------------------- 43.45953 -0.33171 -0.00010 ( 1.94629 -0.00674 -0.00000) -0.33178 43.48612 -0.00179 ( -0.00674 1.94737 -0.00001) -0.00006 -0.00185-81.61022 ( -0.00000 -0.00001 -3.82678) PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2) ----------------------------------------------------------------------------- 0.52124 -0.00398 -0.00000 -0.00398 0.52156 -0.00002 -0.00000 -0.00002 -0.97880 POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic) ----------------------------------------------------------------------------------------- 1.53664 0.89144 2.52649 0.00760 -0.00008 2.63003 ( 0.21285 4.00000) 1.55141 4.45721 7.58139 -0.00760 0.00006 2.62994 ( 0.21285 4.00000) 0.00711 0.00000 10.10826 0.01124 -0.00004 2.90887 ( 0.21280 4.00000) 12.34509 0.00000 5.05336 -0.01114 0.00013 2.90890 ( 0.21280 4.00000) 12.34481 3.56576 2.52649 0.00761 0.00004 2.62997 ( 0.21285 4.00000) 0.00739 1.78289 7.58139 -0.00762 0.00010 2.62994 ( 0.21285 4.00000) 1.55113 2.67433 10.10826 0.01124 -0.00003 2.90886 ( 0.21280 4.00000) 1.53692 2.67433 5.05336 -0.01122 0.00012 2.90888 ( 0.21280 4.00000) 1.53664 6.24009 2.52649 0.00758 -0.00004 2.62991 ( 0.21285 4.00000) 1.55141 9.80586 7.58139 -0.00754 0.00006 2.62993 ( 0.21285 4.00000) 0.00711 5.34865 10.10826 0.01118 -0.00012 2.90897 ( 0.21280 4.00000) 12.34509 5.34865 5.05336 -0.01123 -0.00000 2.90893 ( 0.21280 4.00000) 12.34481 8.91441 2.52649 0.00759 -0.00008 2.62986 ( 0.21285 4.00000) 0.00739 7.13154 7.58139 -0.00763 0.00001 2.63006 ( 0.21285 4.00000) 1.55113 8.02298 10.10826 0.01127 -0.00008 2.90890 ( 0.21280 4.00000) 1.53692 8.02298 5.05336 -0.01117 0.00014 2.90893 ( 0.21280 4.00000) 4.62469 0.89144 2.52649 0.00756 -0.00006 2.62994 ( 0.21285 4.00000) 4.63946 4.45721 7.58139 -0.00757 0.00008 2.62995 ( 0.21285 4.00000) 3.09515 0.00000 10.10826 0.01118 -0.00008 2.90887 ( 0.21280 4.00000) 3.08095 0.00000 5.05336 -0.01129 0.00009 2.90887 ( 0.21280 4.00000) 3.08066 3.56576 2.52649 0.00757 -0.00006 2.62997 ( 0.21285 4.00000) 3.09544 1.78289 7.58139 -0.00764 0.00009 2.62997 ( 0.21285 4.00000) 4.63918 2.67433 10.10826 0.01129 -0.00003 2.90883 ( 0.21280 4.00000) 4.62497 2.67433 5.05336 -0.01119 0.00011 2.90889 ( 0.21280 4.00000) 4.62469 6.24009 2.52649 0.00760 -0.00007 2.62998 ( 0.21285 4.00000) 4.63946 9.80586 7.58139 -0.00759 0.00005 2.62996 ( 0.21285 4.00000) 3.09515 5.34865 10.10826 0.01124 -0.00007 2.90889 ( 0.21280 4.00000) 3.08095 5.34865 5.05336 -0.01117 0.00005 2.90894 ( 0.21280 4.00000) 3.08066 8.91441 2.52649 0.00754 -0.00005 2.62995 ( 0.21285 4.00000) 3.09544 7.13154 7.58139 -0.00755 0.00003 2.62995 ( 0.21285 4.00000) 4.63918 8.02298 10.10826 0.01119 -0.00005 2.90894 ( 0.21280 4.00000) 4.62497 8.02298 5.05336 -0.01128 0.00006 2.90890 ( 0.21280 4.00000) 7.71274 0.89144 2.52649 0.00759 -0.00002 2.63000 ( 0.21285 4.00000) 7.72751 4.45721 7.58139 -0.00763 0.00004 2.62996 ( 0.21285 4.00000) 6.18320 0.00000 10.10826 0.01120 -0.00008 2.90886 ( 0.21280 4.00000) 6.16900 0.00000 5.05336 -0.01125 0.00015 2.90889 ( 0.21280 4.00000) 6.16871 3.56576 2.52649 0.00761 0.00000 2.62996 ( 0.21285 4.00000) 6.18349 1.78289 7.58139 -0.00759 0.00009 2.62997 ( 0.21285 4.00000) 7.72723 2.67433 10.10826 0.01120 -0.00006 2.90887 ( 0.21280 4.00000) 7.71302 2.67433 5.05336 -0.01127 0.00012 2.90887 ( 0.21280 4.00000) 7.71274 6.24009 2.52649 0.00756 -0.00005 2.62985 ( 0.21285 4.00000) 7.72751 9.80586 7.58139 -0.00752 0.00003 2.62994 ( 0.21285 4.00000) 6.18320 5.34865 10.10826 0.01120 -0.00011 2.90894 ( 0.21280 4.00000) 6.16900 5.34865 5.05336 -0.01128 0.00003 2.90891 ( 0.21280 4.00000) 6.16871 8.91441 2.52649 0.00755 -0.00009 2.62991 ( 0.21285 4.00000) 6.18349 7.13154 7.58139 -0.00764 0.00000 2.62999 ( 0.21285 4.00000) 7.72723 8.02298 10.10826 0.01130 -0.00002 2.90885 ( 0.21280 4.00000) 7.71302 8.02298 5.05336 -0.01117 0.00012 2.90890 ( 0.21280 4.00000) 10.80079 0.89144 2.52649 0.00759 -0.00004 2.62994 ( 0.21285 4.00000) 10.81556 4.45721 7.58139 -0.00750 0.00005 2.62995 ( 0.21285 4.00000) 9.27125 0.00000 10.10826 0.01118 -0.00008 2.90890 ( 0.21280 4.00000) 9.25705 0.00000 5.05336 -0.01125 0.00006 2.90889 ( 0.21280 4.00000) 9.25676 3.56576 2.52649 0.00759 -0.00001 2.62996 ( 0.21285 4.00000) 9.27154 1.78289 7.58139 -0.00761 0.00006 2.62994 ( 0.21285 4.00000) 10.81528 2.67433 10.10826 0.01130 0.00001 2.90885 ( 0.21280 4.00000) 10.80107 2.67433 5.05336 -0.01121 0.00013 2.90891 ( 0.21280 4.00000) 10.80079 6.24009 2.52649 0.00760 -0.00007 2.62994 ( 0.21285 4.00000) 10.81556 9.80586 7.58139 -0.00757 0.00006 2.62994 ( 0.21285 4.00000) 9.27125 5.34865 10.10826 0.01124 -0.00009 2.90890 ( 0.21280 4.00000) 9.25705 5.34865 5.05336 -0.01117 0.00005 2.90893 ( 0.21280 4.00000) 9.25676 8.91441 2.52649 0.00759 -0.00004 2.62993 ( 0.21285 4.00000) 9.27154 7.13154 7.58139 -0.00760 0.00006 2.63000 ( 0.21285 4.00000) 10.81528 8.02298 10.10826 0.01123 -0.00008 2.90890 ( 0.21280 4.00000) 10.80107 8.02298 5.05336 -0.01124 0.00003 2.90892 ( 0.21280 4.00000) 1.56402 0.89144 4.42750 -0.00919 -0.00022 -2.73189 ( -0.08975 4.00000) 1.52403 4.45721 9.48240 0.00916 0.00019 -2.73188 ( -0.08975 4.00000) 0.01610 0.00000 1.89353 -0.00589 -0.00014 -2.80432 ( -0.08959 4.00000) 12.33610 0.00000 6.94843 0.00590 0.00011 -2.80423 ( -0.08959 4.00000) 0.02000 3.56576 4.42750 -0.00916 -0.00011 -2.73182 ( -0.08975 4.00000) 12.33220 1.78289 9.48240 0.00906 0.00017 -2.73184 ( -0.08975 4.00000) 1.56012 2.67433 1.89353 -0.00582 -0.00002 -2.80417 ( -0.08959 4.00000) 1.52793 2.67433 6.94843 0.00585 0.00013 -2.80412 ( -0.08959 4.00000) 1.56402 6.24009 4.42750 -0.00917 -0.00019 -2.73182 ( -0.08975 4.00000) 1.52403 9.80586 9.48240 0.00917 0.00015 -2.73171 ( -0.08975 4.00000) 0.01610 5.34865 1.89353 -0.00579 -0.00004 -2.80413 ( -0.08959 4.00000) 12.33610 5.34865 6.94843 0.00580 0.00001 -2.80399 ( -0.08959 4.00000) 0.02000 8.91441 4.42750 -0.00913 -0.00015 -2.73193 ( -0.08975 4.00000) 12.33220 7.13154 9.48240 0.00910 0.00023 -2.73184 ( -0.08975 4.00000) 1.56012 8.02298 1.89353 -0.00584 -0.00010 -2.80417 ( -0.08959 4.00000) 1.52793 8.02298 6.94843 0.00593 0.00032 -2.80411 ( -0.08959 4.00000) 4.65207 0.89144 4.42750 -0.00906 -0.00016 -2.73185 ( -0.08975 4.00000) 4.61208 4.45721 9.48240 0.00919 0.00017 -2.73177 ( -0.08975 4.00000) 3.10414 0.00000 1.89353 -0.00586 -0.00000 -2.80416 ( -0.08959 4.00000) 3.07196 0.00000 6.94843 0.00577 -0.00001 -2.80422 ( -0.08959 4.00000) 3.10805 3.56576 4.42750 -0.00915 -0.00015 -2.73189 ( -0.08975 4.00000) 3.06805 1.78289 9.48240 0.00913 0.00030 -2.73199 ( -0.08975 4.00000) 4.64817 2.67433 1.89353 -0.00588 -0.00007 -2.80425 ( -0.08959 4.00000) 4.61598 2.67433 6.94843 0.00587 0.00025 -2.80435 ( -0.08959 4.00000) 4.65207 6.24009 4.42750 -0.00919 -0.00015 -2.73187 ( -0.08975 4.00000) 4.61208 9.80586 9.48240 0.00916 0.00018 -2.73182 ( -0.08975 4.00000) 3.10414 5.34865 1.89353 -0.00587 -0.00011 -2.80415 ( -0.08959 4.00000) 3.07196 5.34865 6.94843 0.00587 0.00014 -2.80415 ( -0.08959 4.00000) 3.10805 8.91441 4.42750 -0.00920 -0.00013 -2.73197 ( -0.08975 4.00000) 3.06805 7.13154 9.48240 0.00914 0.00018 -2.73173 ( -0.08975 4.00000) 4.64817 8.02298 1.89353 -0.00580 0.00004 -2.80413 ( -0.08959 4.00000) 4.61598 8.02298 6.94843 0.00575 0.00006 -2.80418 ( -0.08959 4.00000) 7.74012 0.89144 4.42750 -0.00920 -0.00012 -2.73199 ( -0.08975 4.00000) 7.70013 4.45721 9.48240 0.00912 0.00024 -2.73187 ( -0.08975 4.00000) 6.19219 0.00000 1.89353 -0.00590 -0.00013 -2.80428 ( -0.08959 4.00000) 6.16001 0.00000 6.94843 0.00578 0.00016 -2.80413 ( -0.08959 4.00000) 6.19610 3.56576 4.42750 -0.00913 -0.00016 -2.73195 ( -0.08975 4.00000) 6.15610 1.78289 9.48240 0.00913 0.00029 -2.73179 ( -0.08975 4.00000) 7.73622 2.67433 1.89353 -0.00579 0.00003 -2.80418 ( -0.08959 4.00000) 7.70403 2.67433 6.94843 0.00573 0.00014 -2.80416 ( -0.08959 4.00000) 7.74012 6.24009 4.42750 -0.00917 -0.00019 -2.73181 ( -0.08975 4.00000) 7.70013 9.80586 9.48240 0.00922 0.00007 -2.73175 ( -0.08975 4.00000) 6.19219 5.34865 1.89353 -0.00578 -0.00002 -2.80404 ( -0.08959 4.00000) 6.16001 5.34865 6.94843 0.00575 0.00003 -2.80405 ( -0.08959 4.00000) 6.19610 8.91441 4.42750 -0.00917 -0.00011 -2.73191 ( -0.08975 4.00000) 6.15610 7.13154 9.48240 0.00916 0.00018 -2.73184 ( -0.08975 4.00000) 7.73622 8.02298 1.89353 -0.00582 -0.00005 -2.80421 ( -0.08959 4.00000) 7.70403 8.02298 6.94843 0.00593 0.00029 -2.80423 ( -0.08959 4.00000) 10.82817 0.89144 4.42750 -0.00914 -0.00019 -2.73186 ( -0.08975 4.00000) 10.78818 4.45721 9.48240 0.00920 0.00007 -2.73169 ( -0.08975 4.00000) 9.28024 0.00000 1.89353 -0.00579 0.00002 -2.80426 ( -0.08959 4.00000) 9.24806 0.00000 6.94843 0.00570 0.00004 -2.80423 ( -0.08959 4.00000) 9.28415 3.56576 4.42750 -0.00904 -0.00013 -2.73181 ( -0.08975 4.00000) 9.24415 1.78289 9.48240 0.00912 0.00025 -2.73197 ( -0.08975 4.00000) 10.82427 2.67433 1.89353 -0.00582 -0.00002 -2.80415 ( -0.08959 4.00000) 10.79208 2.67433 6.94843 0.00589 0.00018 -2.80431 ( -0.08959 4.00000) 10.82817 6.24009 4.42750 -0.00919 -0.00015 -2.73189 ( -0.08975 4.00000) 10.78818 9.80586 9.48240 0.00918 0.00020 -2.73190 ( -0.08975 4.00000) 9.28024 5.34865 1.89353 -0.00585 -0.00013 -2.80418 ( -0.08959 4.00000) 9.24806 5.34865 6.94843 0.00584 0.00009 -2.80401 ( -0.08959 4.00000) 9.28415 8.91441 4.42750 -0.00920 -0.00012 -2.73197 ( -0.08975 4.00000) 9.24415 7.13154 9.48240 0.00907 0.00024 -2.73186 ( -0.08975 4.00000) 10.82427 8.02298 1.89353 -0.00582 -0.00004 -2.80415 ( -0.08959 4.00000) 10.79208 8.02298 6.94843 0.00586 0.00003 -2.80412 ( -0.08959 4.00000) ----------------------------------------------------------------------------------------- total drift (improves with k-points): -0.00018 0.00243 0.09014 -------------------------------------------------------------------------------------------------------- MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT) ------------------------------------------------------ 7.015281 0.002384 -0.000000 0.002373 7.005685 -0.000044 -0.000004 -0.000028 7.305800 ------------------------------------------------------ -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT) ------------------------------------------------------ 7.015281 0.002384 -0.000000 0.002373 7.005685 -0.000044 -0.000004 -0.000028 7.305800 ------------------------------------------------------ PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst) XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------- x -0.00102 0.00061 0.00063 0.00027 -0.23458 48.66952 y 0.00014 -0.00008 0.00008 0.00027 48.57369 -0.23534 z 43.45953 43.48612 -81.61022 -0.33178 -0.00185 -0.00010 PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2) XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------- x -0.00001 0.00001 0.00001 0.00000 -0.00281 0.58372 y 0.00000 -0.00000 0.00000 0.00000 0.58257 -0.00282 z 0.52124 0.52156 -0.97880 -0.00398 -0.00002 -0.00000 BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output) --------------------------------------------------------------------------------- ion 1 1 2.67259 0.00623 0.00006 2 0.00632 2.67032 0.00026 3 0.00761 -0.00010 2.62932 ion 2 1 2.67258 0.00626 -0.00011 2 0.00623 2.67032 -0.00022 3 -0.00760 0.00004 2.62923 ion 3 1 2.68110 -0.00424 -0.01597 2 -0.00419 2.67807 0.00008 3 0.01124 -0.00006 2.90817 ion 4 1 2.68098 -0.00424 0.01593 2 -0.00419 2.67808 -0.00013 3 -0.01114 0.00011 2.90820 ion 5 1 2.67264 0.00625 0.00011 2 0.00623 2.67032 0.00028 3 0.00761 0.00002 2.62927 ion 6 1 2.67258 0.00627 -0.00009 2 0.00627 2.67026 -0.00026 3 -0.00761 0.00008 2.62923 ion 7 1 2.68106 -0.00418 -0.01593 2 -0.00421 2.67814 0.00007 3 0.01124 -0.00005 2.90816 ion 8 1 2.68119 -0.00423 0.01596 2 -0.00424 2.67807 -0.00011 3 -0.01122 0.00010 2.90818 ion 9 1 2.67258 0.00631 0.00011 2 0.00625 2.67033 0.00025 3 0.00759 -0.00006 2.62921 ion 10 1 2.67259 0.00624 -0.00011 2 0.00626 2.67030 -0.00029 3 -0.00754 0.00004 2.62922 ion 11 1 2.68107 -0.00422 -0.01588 2 -0.00418 2.67805 0.00006 3 0.01118 -0.00014 2.90826 ion 12 1 2.68118 -0.00423 0.01595 2 -0.00422 2.67806 -0.00012 3 -0.01123 -0.00002 2.90823 ion 13 1 2.67256 0.00624 0.00015 2 0.00622 2.67031 0.00021 3 0.00759 -0.00010 2.62916 ion 14 1 2.67256 0.00627 -0.00009 2 0.00623 2.67030 -0.00026 3 -0.00763 -0.00001 2.62935 ion 15 1 2.68108 -0.00421 -0.01596 2 -0.00420 2.67800 0.00013 3 0.01128 -0.00010 2.90820 ion 16 1 2.68099 -0.00424 0.01590 2 -0.00418 2.67806 -0.00013 3 -0.01117 0.00012 2.90823 ion 17 1 2.67254 0.00624 0.00017 2 0.00623 2.67031 0.00026 3 0.00756 -0.00008 2.62923 ion 18 1 2.67260 0.00626 -0.00013 2 0.00626 2.67031 -0.00017 3 -0.00757 0.00006 2.62924 ion 19 1 2.68107 -0.00420 -0.01588 2 -0.00422 2.67806 0.00012 3 0.01118 -0.00010 2.90817 ion 20 1 2.68117 -0.00423 0.01597 2 -0.00420 2.67809 -0.00012 3 -0.01128 0.00007 2.90817 ion 21 1 2.67259 0.00627 0.00016 2 0.00624 2.67030 0.00026 3 0.00757 -0.00007 2.62926 ion 22 1 2.67253 0.00623 -0.00010 2 0.00620 2.67025 -0.00024 3 -0.00764 0.00007 2.62927 ion 23 1 2.68105 -0.00428 -0.01598 2 -0.00415 2.67817 0.00005 3 0.01129 -0.00005 2.90813 ion 24 1 2.68098 -0.00421 0.01592 2 -0.00421 2.67805 -0.00016 3 -0.01119 0.00009 2.90819 ion 25 1 2.67258 0.00623 0.00009 2 0.00623 2.67033 0.00022 3 0.00760 -0.00009 2.62928 ion 26 1 2.67251 0.00626 -0.00012 2 0.00622 2.67026 -0.00026 3 -0.00759 0.00003 2.62926 ion 27 1 2.68106 -0.00426 -0.01592 2 -0.00419 2.67806 0.00001 3 0.01124 -0.00009 2.90818 ion 28 1 2.68099 -0.00423 0.01593 2 -0.00418 2.67809 -0.00012 3 -0.01117 0.00003 2.90823 ion 29 1 2.67257 0.00625 0.00004 2 0.00622 2.67027 0.00024 3 0.00754 -0.00007 2.62925 ion 30 1 2.67261 0.00622 -0.00009 2 0.00625 2.67035 -0.00026 3 -0.00755 0.00001 2.62924 ion 31 1 2.68109 -0.00418 -0.01590 2 -0.00419 2.67802 0.00015 3 0.01119 -0.00007 2.90823 ion 32 1 2.68116 -0.00420 0.01596 2 -0.00422 2.67811 -0.00005 3 -0.01127 0.00004 2.90819 ion 33 1 2.67260 0.00618 0.00011 2 0.00626 2.67032 0.00021 3 0.00759 -0.00004 2.62930 ion 34 1 2.67254 0.00625 -0.00016 2 0.00626 2.67029 -0.00021 3 -0.00763 0.00002 2.62925 ion 35 1 2.68107 -0.00426 -0.01598 2 -0.00419 2.67806 0.00010 3 0.01121 -0.00010 2.90815 ion 36 1 2.68099 -0.00425 0.01591 2 -0.00422 2.67807 -0.00014 3 -0.01125 0.00013 2.90819 ion 37 1 2.67258 0.00623 0.00011 2 0.00624 2.67027 0.00025 3 0.00761 -0.00002 2.62925 ion 38 1 2.67256 0.00625 -0.00010 2 0.00627 2.67028 -0.00023 3 -0.00759 0.00008 2.62926 ion 39 1 2.68108 -0.00421 -0.01595 2 -0.00418 2.67812 0.00010 3 0.01120 -0.00007 2.90817 ion 40 1 2.68118 -0.00422 0.01594 2 -0.00419 2.67805 -0.00012 3 -0.01127 0.00011 2.90817 ion 41 1 2.67260 0.00624 0.00018 2 0.00624 2.67031 0.00025 3 0.00756 -0.00006 2.62915 ion 42 1 2.67263 0.00628 -0.00010 2 0.00625 2.67030 -0.00028 3 -0.00752 0.00001 2.62924 ion 43 1 2.68106 -0.00423 -0.01588 2 -0.00420 2.67807 0.00004 3 0.01120 -0.00013 2.90823 ion 44 1 2.68118 -0.00422 0.01595 2 -0.00419 2.67808 -0.00011 3 -0.01127 0.00001 2.90821 ion 45 1 2.67255 0.00629 0.00017 2 0.00619 2.67035 0.00018 3 0.00755 -0.00011 2.62920 ion 46 1 2.67252 0.00624 -0.00011 2 0.00621 2.67034 -0.00021 3 -0.00764 -0.00002 2.62928 ion 47 1 2.68110 -0.00421 -0.01601 2 -0.00421 2.67803 0.00009 3 0.01130 -0.00004 2.90815 ion 48 1 2.68100 -0.00423 0.01588 2 -0.00416 2.67807 -0.00013 3 -0.01117 0.00010 2.90820 ion 49 1 2.67259 0.00626 0.00016 2 0.00625 2.67033 0.00025 3 0.00759 -0.00006 2.62923 ion 50 1 2.67259 0.00622 -0.00008 2 0.00625 2.67036 -0.00018 3 -0.00749 0.00003 2.62925 ion 51 1 2.68106 -0.00421 -0.01590 2 -0.00425 2.67810 0.00010 3 0.01118 -0.00010 2.90819 ion 52 1 2.68118 -0.00421 0.01598 2 -0.00421 2.67809 -0.00013 3 -0.01125 0.00004 2.90819 ion 53 1 2.67259 0.00629 0.00016 2 0.00623 2.67031 0.00026 3 0.00760 -0.00003 2.62926 ion 54 1 2.67252 0.00624 -0.00013 2 0.00622 2.67027 -0.00024 3 -0.00761 0.00004 2.62924 ion 55 1 2.68110 -0.00426 -0.01600 2 -0.00422 2.67816 0.00004 3 0.01130 -0.00001 2.90814 ion 56 1 2.68100 -0.00425 0.01593 2 -0.00419 2.67811 -0.00018 3 -0.01121 0.00011 2.90821 ion 57 1 2.67260 0.00626 0.00005 2 0.00626 2.67031 0.00023 3 0.00760 -0.00009 2.62923 ion 58 1 2.67249 0.00626 -0.00014 2 0.00624 2.67028 -0.00033 3 -0.00757 0.00004 2.62923 ion 59 1 2.68108 -0.00424 -0.01593 2 -0.00420 2.67807 0.00003 3 0.01124 -0.00011 2.90820 ion 60 1 2.68099 -0.00423 0.01589 2 -0.00416 2.67805 -0.00014 3 -0.01117 0.00003 2.90823 ion 61 1 2.67259 0.00623 0.00008 2 0.00625 2.67028 0.00022 3 0.00759 -0.00006 2.62922 ion 62 1 2.67261 0.00623 -0.00007 2 0.00626 2.67031 -0.00025 3 -0.00760 0.00004 2.62929 ion 63 1 2.68110 -0.00418 -0.01590 2 -0.00424 2.67798 0.00012 3 0.01123 -0.00010 2.90820 ion 64 1 2.68118 -0.00423 0.01595 2 -0.00421 2.67809 -0.00010 3 -0.01123 0.00001 2.90821 ion 65 1 -2.69941 0.00038 -0.00510 2 0.00013 -2.69671 0.00007 3 -0.00919 -0.00024 -2.73259 ion 66 1 -2.69949 0.00015 0.00507 2 0.00014 -2.69667 -0.00007 3 0.00916 0.00018 -2.73259 ion 67 1 -2.65421 -0.00226 -0.01031 2 -0.00223 -2.65158 -0.00014 3 -0.00589 -0.00016 -2.80503 ion 68 1 -2.65427 -0.00222 0.01040 2 -0.00222 -2.65174 0.00014 3 0.00591 0.00009 -2.80493 ion 69 1 -2.69941 0.00040 -0.00517 2 0.00021 -2.69667 0.00016 3 -0.00916 -0.00013 -2.73252 ion 70 1 -2.69955 0.00032 0.00504 2 0.00024 -2.69674 -0.00015 3 0.00906 0.00015 -2.73254 ion 71 1 -2.65425 -0.00230 -0.01034 2 -0.00227 -2.65149 -0.00017 3 -0.00581 -0.00003 -2.80488 ion 72 1 -2.65418 -0.00235 0.01028 2 -0.00219 -2.65172 0.00005 3 0.00585 0.00011 -2.80483 ion 73 1 -2.69940 0.00014 -0.00502 2 0.00025 -2.69677 0.00013 3 -0.00917 -0.00021 -2.73253 ion 74 1 -2.69954 0.00023 0.00510 2 0.00026 -2.69675 -0.00006 3 0.00917 0.00013 -2.73241 ion 75 1 -2.65414 -0.00229 -0.01041 2 -0.00231 -2.65142 -0.00005 3 -0.00579 -0.00005 -2.80483 ion 76 1 -2.65420 -0.00229 0.01029 2 -0.00223 -2.65169 0.00020 3 0.00581 -0.00001 -2.80469 ion 77 1 -2.69936 0.00008 -0.00508 2 0.00015 -2.69680 0.00009 3 -0.00913 -0.00016 -2.73264 ion 78 1 -2.69951 0.00020 0.00508 2 0.00013 -2.69677 -0.00009 3 0.00910 0.00021 -2.73255 ion 79 1 -2.65408 -0.00229 -0.01029 2 -0.00224 -2.65159 -0.00010 3 -0.00584 -0.00012 -2.80487 ion 80 1 -2.65423 -0.00211 0.01036 2 -0.00220 -2.65169 0.00012 3 0.00593 0.00030 -2.80481 ion 81 1 -2.69941 0.00004 -0.00501 2 0.00020 -2.69681 0.00008 3 -0.00906 -0.00018 -2.73256 ion 82 1 -2.69955 0.00027 0.00500 2 0.00027 -2.69684 -0.00002 3 0.00920 0.00015 -2.73247 ion 83 1 -2.65416 -0.00232 -0.01040 2 -0.00241 -2.65144 0.00002 3 -0.00586 -0.00002 -2.80487 ion 84 1 -2.65417 -0.00227 0.01028 2 -0.00224 -2.65171 0.00013 3 0.00578 -0.00003 -2.80492 ion 85 1 -2.69939 0.00010 -0.00503 2 0.00021 -2.69683 0.00002 3 -0.00914 -0.00017 -2.73259 ion 86 1 -2.69949 0.00020 0.00510 2 0.00007 -2.69671 -0.00007 3 0.00913 0.00028 -2.73269 ion 87 1 -2.65421 -0.00227 -0.01022 2 -0.00221 -2.65170 -0.00018 3 -0.00588 -0.00009 -2.80496 ion 88 1 -2.65424 -0.00210 0.01038 2 -0.00216 -2.65175 0.00015 3 0.00588 0.00023 -2.80506 ion 89 1 -2.69941 0.00041 -0.00510 2 0.00017 -2.69677 0.00002 3 -0.00919 -0.00017 -2.73258 ion 90 1 -2.69949 0.00019 0.00506 2 0.00016 -2.69678 -0.00000 3 0.00916 0.00016 -2.73253 ion 91 1 -2.65414 -0.00224 -0.01027 2 -0.00218 -2.65154 -0.00012 3 -0.00587 -0.00013 -2.80486 ion 92 1 -2.65427 -0.00219 0.01038 2 -0.00217 -2.65175 0.00023 3 0.00587 0.00012 -2.80486 ion 93 1 -2.69943 0.00037 -0.00513 2 0.00021 -2.69677 0.00009 3 -0.00920 -0.00015 -2.73267 ion 94 1 -2.69955 0.00027 0.00506 2 0.00025 -2.69687 -0.00011 3 0.00914 0.00017 -2.73243 ion 95 1 -2.65415 -0.00226 -0.01039 2 -0.00230 -2.65141 -0.00022 3 -0.00580 0.00002 -2.80484 ion 96 1 -2.65422 -0.00232 0.01026 2 -0.00224 -2.65164 0.00018 3 0.00575 0.00004 -2.80488 ion 97 1 -2.69940 0.00038 -0.00511 2 0.00024 -2.69670 0.00009 3 -0.00920 -0.00014 -2.73269 ion 98 1 -2.69951 0.00017 0.00507 2 0.00015 -2.69670 -0.00007 3 0.00912 0.00022 -2.73258 ion 99 1 -2.65415 -0.00226 -0.01033 2 -0.00219 -2.65160 -0.00011 3 -0.00589 -0.00015 -2.80499 ion 100 1 -2.65428 -0.00216 0.01039 2 -0.00221 -2.65168 0.00025 3 0.00578 0.00014 -2.80484 ion 101 1 -2.69941 0.00037 -0.00516 2 0.00019 -2.69675 0.00012 3 -0.00912 -0.00018 -2.73266 ion 102 1 -2.69951 0.00027 0.00501 2 0.00021 -2.69677 -0.00005 3 0.00913 0.00027 -2.73250 ion 103 1 -2.65420 -0.00223 -0.01027 2 -0.00227 -2.65147 -0.00016 3 -0.00579 0.00001 -2.80488 ion 104 1 -2.65417 -0.00231 0.01026 2 -0.00216 -2.65176 0.00013 3 0.00573 0.00013 -2.80486 ion 105 1 -2.69937 0.00011 -0.00504 2 0.00020 -2.69681 0.00015 3 -0.00916 -0.00021 -2.73252 ion 106 1 -2.69953 0.00025 0.00505 2 0.00025 -2.69681 -0.00001 3 0.00922 0.00005 -2.73245 ion 107 1 -2.65420 -0.00234 -0.01038 2 -0.00229 -2.65144 -0.00007 3 -0.00578 -0.00003 -2.80474 ion 108 1 -2.65417 -0.00235 0.01026 2 -0.00225 -2.65171 0.00015 3 0.00575 0.00001 -2.80475 ion 109 1 -2.69945 0.00015 -0.00499 2 0.00017 -2.69677 0.00010 3 -0.00917 -0.00013 -2.73262 ion 110 1 -2.69950 0.00024 0.00505 2 0.00014 -2.69677 -0.00007 3 0.00916 0.00016 -2.73254 ion 111 1 -2.65415 -0.00223 -0.01024 2 -0.00217 -2.65164 -0.00013 3 -0.00582 -0.00007 -2.80492 ion 112 1 -2.65419 -0.00217 0.01033 2 -0.00222 -2.65159 0.00018 3 0.00594 0.00027 -2.80494 ion 113 1 -2.69939 0.00013 -0.00498 2 0.00022 -2.69676 0.00006 3 -0.00913 -0.00021 -2.73256 ion 114 1 -2.69957 0.00021 0.00507 2 0.00023 -2.69684 -0.00007 3 0.00921 0.00005 -2.73239 ion 115 1 -2.65415 -0.00230 -0.01040 2 -0.00233 -2.65141 -0.00008 3 -0.00579 -0.00000 -2.80496 ion 116 1 -2.65421 -0.00230 0.01028 2 -0.00220 -2.65173 0.00012 3 0.00570 0.00002 -2.80493 ion 117 1 -2.69945 0.00009 -0.00499 2 0.00021 -2.69679 0.00007 3 -0.00904 -0.00015 -2.73251 ion 118 1 -2.69951 0.00017 0.00512 2 0.00010 -2.69673 -0.00003 3 0.00912 0.00023 -2.73268 ion 119 1 -2.65416 -0.00225 -0.01027 2 -0.00217 -2.65159 -0.00023 3 -0.00582 -0.00003 -2.80485 ion 120 1 -2.65417 -0.00210 0.01038 2 -0.00225 -2.65173 0.00010 3 0.00589 0.00017 -2.80501 ion 121 1 -2.69937 0.00038 -0.00510 2 0.00015 -2.69677 0.00005 3 -0.00918 -0.00017 -2.73259 ion 122 1 -2.69948 0.00018 0.00508 2 0.00019 -2.69673 -0.00006 3 0.00919 0.00018 -2.73260 ion 123 1 -2.65417 -0.00222 -0.01027 2 -0.00221 -2.65161 -0.00011 3 -0.00585 -0.00015 -2.80488 ion 124 1 -2.65421 -0.00224 0.01036 2 -0.00222 -2.65169 0.00018 3 0.00584 0.00008 -2.80471 ion 125 1 -2.69944 0.00035 -0.00513 2 0.00021 -2.69674 0.00009 3 -0.00920 -0.00014 -2.73267 ion 126 1 -2.69957 0.00023 0.00504 2 0.00026 -2.69682 -0.00010 3 0.00907 0.00022 -2.73257 ion 127 1 -2.65415 -0.00232 -0.01037 2 -0.00233 -2.65141 -0.00020 3 -0.00582 -0.00006 -2.80485 ion 128 1 -2.65420 -0.00233 0.01026 2 -0.00223 -2.65164 0.00014 3 0.00586 0.00001 -2.80482 -------------------------------------------------------------------------------------------------------- LOOP+: cpu time 11367.0186: real time 11382.6909 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): 11411.033 User time (sec): 11271.587 System time (sec): 139.447 Elapsed time (sec): 11429.145 Maximum memory used (kb): 11813016. Average memory used (kb): N/A Minor page faults: 24849598 Major page faults: 0 Voluntary context switches: 215010