vasp.6.4.2 20Jul23 (build Jun 11 2024 05:00:41) complex executed on LinuxNV date 2024.11.23 23:35:29 running 1 mpi-ranks, with 1 threads/rank, on 1 nodes distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups OpenACC runtime initialized ... 1 GPUs detected -------------------------------------------------------------------------------------------------------- INCAR: LWAVE = F LCHARG = F LELF = F LEPSILON = T LCALCEPS = F PREC = Accurate EDIFF = 1E-9 ISIF = 3 IBRION = -1 ISMEAR = 0 VOSKOWN = 1 ISYM = 0 LREAL = F POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 VRHFIN =Si: s2p2 LEXCH = PE EATOM = 103.0669 eV, 7.5752 Ry TITEL = PAW_PBE Si 05Jan2001 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 28.085; ZVAL = 4.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A) ENMAX = 245.345; ENMIN = 184.009 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 322.069 DEXC = 0.000 RMAX = 1.950 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.993 radius for radial grids RDEPT = 1.837 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -1785.8828 2.0000 2 0 0.50 -139.4969 2.0000 2 1 1.50 -95.5546 6.0000 3 0 0.50 -10.8127 2.0000 3 1 0.50 -4.0811 2.0000 3 2 1.50 -4.0817 0.0000 Description l E TYP RCUT TYP RCUT 0 -10.8127223 23 1.900 0 -7.6451159 23 1.900 1 -4.0811372 23 1.900 1 2.4879257 23 1.900 2 -4.0817478 7 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE C 08Apr2002 VRHFIN =C: s2p2 LEXCH = PE EATOM = 147.1560 eV, 10.8157 Ry TITEL = PAW_PBE C 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 12.011; ZVAL = 4.000 mass and valenz RCORE = 1.500 outmost cutoff radius RWIGS = 1.630; RWIGS = 0.863 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 644.873 DEXC = 0.000 RMAX = 1.529 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.501 radius for radial grids RDEPT = 1.300 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -273.3789 2.0000 2 0 0.50 -13.7508 2.0000 2 1 0.50 -5.2854 2.0000 3 2 1.50 -5.4423 0.0000 Description l E TYP RCUT TYP RCUT 0 -13.7508458 23 1.200 0 -8.2022199 23 1.200 1 -5.2854383 23 1.500 1 34.0145650 23 1.500 2 -5.4423304 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE C 08Apr2002 : energy of atom 2 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) POSCAR: some random comment to make VASP happy positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 VTST: version 4.1, (05/19/21) CHAIN: initializing optimizer OPT: Using VASP Dynamics algorithm CHAIN: Read ICHAIN 0 POSCAR: some random comment to make VASP happy positions in direct lattice No initial velocities read in -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.125 0.083 0.250- 65 1.88 71 1.89 67 1.89 83 1.89 5 3.09 21 3.09 13 3.09 29 3.09 17 3.09 49 3.09 20 3.09 4 3.09 8 3.09 7 3.09 3 3.09 19 3.09 2 0.125 0.417 0.750- 66 1.88 76 1.89 92 1.89 72 1.89 6 3.09 14 3.09 22 3.09 30 3.09 18 3.09 50 3.09 11 3.09 27 3.09 7 3.09 8 3.09 12 3.09 28 3.09 3 0.000 1.000 1.000- 74 1.90 122 1.90 70 1.90 67 1.92 7 3.09 15 3.09 55 3.09 63 3.09 19 3.09 51 3.09 58 3.09 10 3.09 6 3.09 13 3.09 1 3.09 49 3.09 4 0.000 0.000 0.500- 65 1.90 113 1.90 77 1.90 68 1.92 16 3.09 64 3.09 52 3.09 20 3.09 56 3.09 8 3.09 49 3.09 1 3.09 13 3.09 6 3.09 58 3.09 10 3.09 5 0.000 0.333 0.250- 69 1.88 71 1.89 119 1.89 75 1.89 1 3.09 49 3.09 9 3.09 57 3.09 53 3.09 21 3.09 56 3.09 8 3.09 12 3.09 11 3.09 7 3.09 55 3.09 6 0.000 0.167 0.750- 70 1.88 72 1.89 120 1.89 68 1.89 2 3.09 10 3.09 50 3.09 58 3.09 54 3.09 22 3.09 55 3.09 7 3.09 3 3.09 4 3.09 56 3.09 8 3.09 7 0.125 0.250 1.000- 70 1.90 86 1.90 66 1.90 71 1.92 3 3.09 11 3.09 19 3.09 27 3.09 23 3.09 55 3.09 22 3.09 6 3.09 2 3.09 1 3.09 5 3.09 21 3.09 8 0.125 0.250 0.500- 69 1.90 85 1.90 65 1.90 72 1.92 12 3.09 28 3.09 24 3.09 56 3.09 20 3.09 4 3.09 21 3.09 5 3.09 1 3.09 2 3.09 22 3.09 6 3.09 9 0.125 0.583 0.250- 73 1.88 75 1.89 91 1.89 79 1.89 5 3.09 13 3.09 21 3.09 29 3.09 25 3.09 57 3.09 12 3.09 28 3.09 16 3.09 15 3.09 27 3.09 11 3.09 10 0.125 0.917 0.750- 74 1.88 68 1.89 84 1.89 80 1.89 6 3.09 14 3.09 22 3.09 30 3.09 26 3.09 58 3.09 3 3.09 19 3.09 15 3.09 16 3.09 4 3.09 20 3.09 11 0.000 0.500 1.000- 66 1.90 114 1.90 78 1.90 75 1.92 7 3.09 15 3.09 55 3.09 63 3.09 59 3.09 27 3.09 50 3.09 2 3.09 14 3.09 5 3.09 9 3.09 57 3.09 12 0.000 0.500 0.500- 73 1.90 121 1.90 69 1.90 76 1.92 8 3.09 16 3.09 56 3.09 64 3.09 60 3.09 28 3.09 9 3.09 57 3.09 5 3.09 14 3.09 2 3.09 50 3.09 13 0.000 0.833 0.250- 77 1.88 79 1.89 127 1.89 67 1.89 9 3.09 57 3.09 49 3.09 1 3.09 29 3.09 61 3.09 16 3.09 64 3.09 4 3.09 3 3.09 63 3.09 15 3.09 14 0.000 0.667 0.750- 78 1.88 80 1.89 128 1.89 76 1.89 2 3.09 10 3.09 50 3.09 58 3.09 30 3.09 62 3.09 15 3.09 63 3.09 11 3.09 12 3.09 16 3.09 64 3.09 15 0.125 0.750 1.000- 78 1.90 94 1.90 74 1.90 79 1.92 3 3.09 11 3.09 19 3.09 27 3.09 31 3.09 63 3.09 14 3.09 30 3.09 10 3.09 9 3.09 29 3.09 13 3.09 16 0.125 0.750 0.500- 77 1.90 93 1.90 73 1.90 80 1.92 4 3.09 20 3.09 12 3.09 28 3.09 32 3.09 64 3.09 13 3.09 29 3.09 9 3.09 10 3.09 14 3.09 30 3.09 17 0.375 0.083 0.250- 81 1.88 87 1.89 83 1.89 99 1.89 21 3.09 37 3.09 29 3.09 45 3.09 1 3.09 33 3.09 20 3.09 36 3.09 24 3.09 23 3.09 35 3.09 19 3.09 18 0.375 0.417 0.750- 82 1.88 92 1.89 108 1.89 88 1.89 22 3.09 30 3.09 38 3.09 46 3.09 2 3.09 34 3.09 43 3.09 27 3.09 23 3.09 24 3.09 44 3.09 28 3.09 19 0.250 1.000 1.000- 74 1.90 90 1.90 86 1.90 83 1.92 7 3.09 15 3.09 23 3.09 31 3.09 3 3.09 35 3.09 10 3.09 26 3.09 22 3.09 29 3.09 1 3.09 17 3.09 20 0.250 0.000 0.500- 65 1.90 81 1.90 93 1.90 84 1.92 16 3.09 32 3.09 4 3.09 36 3.09 8 3.09 24 3.09 17 3.09 1 3.09 29 3.09 22 3.09 26 3.09 10 3.09 21 0.250 0.333 0.250- 85 1.88 71 1.89 87 1.89 91 1.89 1 3.09 17 3.09 9 3.09 25 3.09 5 3.09 37 3.09 8 3.09 24 3.09 28 3.09 27 3.09 23 3.09 7 3.09 22 0.250 0.167 0.750- 86 1.88 72 1.89 88 1.89 84 1.89 2 3.09 10 3.09 18 3.09 26 3.09 6 3.09 38 3.09 7 3.09 23 3.09 19 3.09 20 3.09 8 3.09 24 3.09 23 0.375 0.250 1.000- 86 1.90 102 1.90 82 1.90 87 1.92 19 3.09 27 3.09 35 3.09 43 3.09 39 3.09 7 3.09 22 3.09 38 3.09 18 3.09 17 3.09 37 3.09 21 3.09 24 0.375 0.250 0.500- 85 1.90 101 1.90 81 1.90 88 1.92 28 3.09 44 3.09 40 3.09 8 3.09 20 3.09 36 3.09 21 3.09 37 3.09 17 3.09 18 3.09 22 3.09 38 3.09 25 0.375 0.583 0.250- 89 1.88 91 1.89 107 1.89 95 1.89 21 3.09 29 3.09 37 3.09 45 3.09 41 3.09 9 3.09 44 3.09 28 3.09 32 3.09 31 3.09 27 3.09 43 3.09 26 0.375 0.917 0.750- 90 1.88 84 1.89 100 1.89 96 1.89 22 3.09 30 3.09 38 3.09 46 3.09 42 3.09 10 3.09 35 3.09 19 3.09 31 3.09 32 3.09 36 3.09 20 3.09 27 0.250 0.500 1.000- 66 1.90 82 1.90 94 1.90 91 1.92 7 3.09 15 3.09 23 3.09 31 3.09 11 3.09 43 3.09 18 3.09 2 3.09 30 3.09 21 3.09 25 3.09 9 3.09 28 0.250 0.500 0.500- 73 1.90 89 1.90 85 1.90 92 1.92 8 3.09 16 3.09 24 3.09 32 3.09 12 3.09 44 3.09 9 3.09 25 3.09 21 3.09 30 3.09 2 3.09 18 3.09 29 0.250 0.833 0.250- 93 1.88 79 1.89 95 1.89 83 1.89 9 3.09 25 3.09 17 3.09 1 3.09 13 3.09 45 3.09 32 3.09 16 3.09 20 3.09 19 3.09 15 3.09 31 3.09 30 0.250 0.667 0.750- 94 1.88 80 1.89 96 1.89 92 1.89 2 3.09 10 3.09 18 3.09 26 3.09 14 3.09 46 3.09 31 3.09 15 3.09 27 3.09 28 3.09 32 3.09 16 3.09 31 0.375 0.750 1.000- 94 1.90 110 1.90 90 1.90 95 1.92 19 3.09 27 3.09 35 3.09 43 3.09 15 3.09 47 3.09 46 3.09 30 3.09 26 3.09 25 3.09 29 3.09 45 3.09 32 0.375 0.750 0.500- 93 1.90 109 1.90 89 1.90 96 1.92 20 3.09 36 3.09 28 3.09 44 3.09 16 3.09 48 3.09 45 3.09 29 3.09 25 3.09 26 3.09 46 3.09 30 3.09 33 0.625 0.083 0.250- 97 1.88 103 1.89 99 1.89 115 1.89 37 3.09 53 3.09 45 3.09 61 3.09 17 3.09 49 3.09 36 3.09 52 3.09 40 3.09 39 3.09 51 3.09 35 3.09 34 0.625 0.417 0.750- 98 1.88 108 1.89 124 1.89 104 1.89 38 3.09 46 3.09 54 3.09 62 3.09 18 3.09 50 3.09 59 3.09 43 3.09 39 3.09 40 3.09 60 3.09 44 3.09 35 0.500 1.000 1.000- 90 1.90 106 1.90 102 1.90 99 1.92 23 3.09 31 3.09 39 3.09 47 3.09 19 3.09 51 3.09 26 3.09 42 3.09 38 3.09 45 3.09 17 3.09 33 3.09 36 0.500 0.000 0.500- 81 1.90 97 1.90 109 1.90 100 1.92 32 3.09 48 3.09 20 3.09 52 3.09 24 3.09 40 3.09 33 3.09 17 3.09 45 3.09 38 3.09 42 3.09 26 3.09 37 0.500 0.333 0.250- 101 1.88 87 1.89 103 1.89 107 1.89 17 3.09 33 3.09 25 3.09 41 3.09 21 3.09 53 3.09 24 3.09 40 3.09 44 3.09 43 3.09 39 3.09 23 3.09 38 0.500 0.167 0.750- 102 1.88 88 1.89 104 1.89 100 1.89 18 3.09 26 3.09 34 3.09 42 3.09 22 3.09 54 3.09 23 3.09 39 3.09 35 3.09 36 3.09 24 3.09 40 3.09 39 0.625 0.250 1.000- 102 1.90 118 1.90 98 1.90 103 1.92 35 3.09 43 3.09 51 3.09 59 3.09 55 3.09 23 3.09 38 3.09 54 3.09 34 3.09 33 3.09 53 3.09 37 3.09 40 0.625 0.250 0.500- 101 1.90 117 1.90 97 1.90 104 1.92 44 3.09 60 3.09 56 3.09 24 3.09 36 3.09 52 3.09 37 3.09 53 3.09 33 3.09 34 3.09 38 3.09 54 3.09 41 0.625 0.583 0.250- 105 1.88 107 1.89 123 1.89 111 1.89 37 3.09 45 3.09 53 3.09 61 3.09 57 3.09 25 3.09 60 3.09 44 3.09 48 3.09 47 3.09 43 3.09 59 3.09 42 0.625 0.917 0.750- 106 1.88 100 1.89 116 1.89 112 1.89 38 3.09 46 3.09 54 3.09 62 3.09 58 3.09 26 3.09 51 3.09 35 3.09 47 3.09 48 3.09 52 3.09 36 3.09 43 0.500 0.500 1.000- 82 1.90 98 1.90 110 1.90 107 1.92 23 3.09 31 3.09 39 3.09 47 3.09 27 3.09 59 3.09 34 3.09 18 3.09 46 3.09 37 3.09 41 3.09 25 3.09 44 0.500 0.500 0.500- 89 1.90 105 1.90 101 1.90 108 1.92 24 3.09 32 3.09 40 3.09 48 3.09 28 3.09 60 3.09 25 3.09 41 3.09 37 3.09 46 3.09 18 3.09 34 3.09 45 0.500 0.833 0.250- 109 1.88 95 1.89 111 1.89 99 1.89 25 3.09 41 3.09 33 3.09 17 3.09 29 3.09 61 3.09 48 3.09 32 3.09 36 3.09 35 3.09 31 3.09 47 3.09 46 0.500 0.667 0.750- 110 1.88 96 1.89 112 1.89 108 1.89 18 3.09 26 3.09 34 3.09 42 3.09 30 3.09 62 3.09 47 3.09 31 3.09 43 3.09 44 3.09 48 3.09 32 3.09 47 0.625 0.750 1.000- 110 1.90 126 1.90 106 1.90 111 1.92 35 3.09 43 3.09 51 3.09 59 3.09 31 3.09 63 3.09 62 3.09 46 3.09 42 3.09 41 3.09 45 3.09 61 3.09 48 0.625 0.750 0.500- 109 1.90 125 1.90 105 1.90 112 1.92 36 3.09 52 3.09 44 3.09 60 3.09 32 3.09 64 3.09 61 3.09 45 3.09 41 3.09 42 3.09 62 3.09 46 3.09 49 0.875 0.083 0.250- 113 1.88 119 1.89 115 1.89 67 1.89 5 3.09 53 3.09 13 3.09 61 3.09 1 3.09 33 3.09 4 3.09 52 3.09 56 3.09 55 3.09 51 3.09 3 3.09 50 0.875 0.417 0.750- 114 1.88 76 1.89 124 1.89 120 1.89 6 3.09 14 3.09 54 3.09 62 3.09 2 3.09 34 3.09 59 3.09 11 3.09 55 3.09 56 3.09 60 3.09 12 3.09 51 0.750 1.000 1.000- 106 1.90 122 1.90 118 1.90 115 1.92 39 3.09 47 3.09 55 3.09 63 3.09 3 3.09 35 3.09 58 3.09 42 3.09 54 3.09 61 3.09 49 3.09 33 3.09 52 0.750 0.000 0.500- 97 1.90 113 1.90 125 1.90 116 1.92 48 3.09 64 3.09 4 3.09 36 3.09 56 3.09 40 3.09 33 3.09 49 3.09 61 3.09 54 3.09 42 3.09 58 3.09 53 0.750 0.333 0.250- 117 1.88 103 1.89 119 1.89 123 1.89 33 3.09 49 3.09 41 3.09 57 3.09 37 3.09 5 3.09 56 3.09 40 3.09 60 3.09 59 3.09 39 3.09 55 3.09 54 0.750 0.167 0.750- 118 1.88 104 1.89 120 1.89 116 1.89 34 3.09 42 3.09 50 3.09 58 3.09 38 3.09 6 3.09 55 3.09 39 3.09 51 3.09 52 3.09 56 3.09 40 3.09 55 0.875 0.250 1.000- 70 1.90 118 1.90 114 1.90 119 1.92 3 3.09 11 3.09 51 3.09 59 3.09 7 3.09 39 3.09 54 3.09 6 3.09 50 3.09 49 3.09 5 3.09 53 3.09 56 0.875 0.250 0.500- 69 1.90 117 1.90 113 1.90 120 1.92 12 3.09 60 3.09 40 3.09 8 3.09 52 3.09 4 3.09 53 3.09 5 3.09 49 3.09 50 3.09 54 3.09 6 3.09 57 0.875 0.583 0.250- 121 1.88 75 1.89 123 1.89 127 1.89 5 3.09 13 3.09 53 3.09 61 3.09 9 3.09 41 3.09 60 3.09 12 3.09 64 3.09 63 3.09 11 3.09 59 3.09 58 0.875 0.917 0.750- 122 1.88 116 1.89 68 1.89 128 1.89 6 3.09 14 3.09 54 3.09 62 3.09 10 3.09 42 3.09 3 3.09 51 3.09 63 3.09 64 3.09 4 3.09 52 3.09 59 0.750 0.500 1.000- 98 1.90 114 1.90 126 1.90 123 1.92 39 3.09 47 3.09 55 3.09 63 3.09 43 3.09 11 3.09 34 3.09 50 3.09 62 3.09 53 3.09 41 3.09 57 3.09 60 0.750 0.500 0.500- 105 1.90 121 1.90 117 1.90 124 1.92 40 3.09 48 3.09 56 3.09 64 3.09 44 3.09 12 3.09 57 3.09 41 3.09 53 3.09 62 3.09 50 3.09 34 3.09 61 0.750 0.833 0.250- 125 1.88 111 1.89 127 1.89 115 1.89 41 3.09 57 3.09 49 3.09 33 3.09 13 3.09 45 3.09 48 3.09 64 3.09 52 3.09 51 3.09 63 3.09 47 3.09 62 0.750 0.667 0.750- 126 1.88 112 1.89 128 1.89 124 1.89 34 3.09 42 3.09 50 3.09 58 3.09 14 3.09 46 3.09 47 3.09 63 3.09 59 3.09 60 3.09 48 3.09 64 3.09 63 0.875 0.750 1.000- 78 1.90 126 1.90 122 1.90 127 1.92 3 3.09 11 3.09 51 3.09 59 3.09 15 3.09 47 3.09 14 3.09 62 3.09 58 3.09 57 3.09 61 3.09 13 3.09 64 0.875 0.750 0.500- 77 1.90 125 1.90 121 1.90 128 1.92 4 3.09 52 3.09 12 3.09 60 3.09 16 3.09 48 3.09 13 3.09 61 3.09 57 3.09 58 3.09 14 3.09 62 3.09 65 0.125 0.083 0.436- 1 1.88 4 1.90 20 1.90 8 1.90 66 0.125 0.417 0.936- 2 1.88 11 1.90 27 1.90 7 1.90 67 0.000 0.000 0.189- 1 1.89 49 1.89 13 1.89 3 1.92 68 0.000 1.000 0.689- 10 1.89 58 1.89 6 1.89 4 1.92 69 0.000 0.333 0.436- 5 1.88 8 1.90 56 1.90 12 1.90 70 0.000 0.167 0.936- 6 1.88 7 1.90 55 1.90 3 1.90 71 0.125 0.250 0.189- 1 1.89 5 1.89 21 1.89 7 1.92 72 0.125 0.250 0.689- 6 1.89 22 1.89 2 1.89 8 1.92 73 0.125 0.583 0.436- 9 1.88 12 1.90 28 1.90 16 1.90 74 0.125 0.917 0.936- 10 1.88 3 1.90 19 1.90 15 1.90 75 0.000 0.500 0.189- 9 1.89 57 1.89 5 1.89 11 1.92 76 0.000 0.500 0.689- 2 1.89 50 1.89 14 1.89 12 1.92 77 0.000 0.833 0.436- 13 1.88 16 1.90 64 1.90 4 1.90 78 0.000 0.667 0.936- 14 1.88 15 1.90 63 1.90 11 1.90 79 0.125 0.750 0.189- 13 1.89 29 1.89 9 1.89 15 1.92 80 0.125 0.750 0.689- 14 1.89 30 1.89 10 1.89 16 1.92 81 0.375 0.083 0.436- 17 1.88 20 1.90 36 1.90 24 1.90 82 0.375 0.417 0.936- 18 1.88 27 1.90 43 1.90 23 1.90 83 0.250 0.000 0.189- 1 1.89 17 1.89 29 1.89 19 1.92 84 0.250 1.000 0.689- 10 1.89 26 1.89 22 1.89 20 1.92 85 0.250 0.333 0.436- 21 1.88 8 1.90 24 1.90 28 1.90 86 0.250 0.167 0.936- 22 1.88 7 1.90 23 1.90 19 1.90 87 0.375 0.250 0.189- 17 1.89 21 1.89 37 1.89 23 1.92 88 0.375 0.250 0.689- 22 1.89 38 1.89 18 1.89 24 1.92 89 0.375 0.583 0.436- 25 1.88 28 1.90 44 1.90 32 1.90 90 0.375 0.917 0.936- 26 1.88 19 1.90 35 1.90 31 1.90 91 0.250 0.500 0.189- 9 1.89 25 1.89 21 1.89 27 1.92 92 0.250 0.500 0.689- 2 1.89 18 1.89 30 1.89 28 1.92 93 0.250 0.833 0.436- 29 1.88 16 1.90 32 1.90 20 1.90 94 0.250 0.667 0.936- 30 1.88 15 1.90 31 1.90 27 1.90 95 0.375 0.750 0.189- 29 1.89 45 1.89 25 1.89 31 1.92 96 0.375 0.750 0.689- 30 1.89 46 1.89 26 1.89 32 1.92 97 0.625 0.083 0.436- 33 1.88 36 1.90 52 1.90 40 1.90 98 0.625 0.417 0.936- 34 1.88 43 1.90 59 1.90 39 1.90 99 0.500 0.000 0.189- 17 1.89 33 1.89 45 1.89 35 1.92 100 0.500 1.000 0.689- 26 1.89 42 1.89 38 1.89 36 1.92 101 0.500 0.333 0.436- 37 1.88 24 1.90 40 1.90 44 1.90 102 0.500 0.167 0.936- 38 1.88 23 1.90 39 1.90 35 1.90 103 0.625 0.250 0.189- 33 1.89 37 1.89 53 1.89 39 1.92 104 0.625 0.250 0.689- 38 1.89 54 1.89 34 1.89 40 1.92 105 0.625 0.583 0.436- 41 1.88 44 1.90 60 1.90 48 1.90 106 0.625 0.917 0.936- 42 1.88 35 1.90 51 1.90 47 1.90 107 0.500 0.500 0.189- 25 1.89 41 1.89 37 1.89 43 1.92 108 0.500 0.500 0.689- 18 1.89 34 1.89 46 1.89 44 1.92 109 0.500 0.833 0.436- 45 1.88 32 1.90 48 1.90 36 1.90 110 0.500 0.667 0.936- 46 1.88 31 1.90 47 1.90 43 1.90 111 0.625 0.750 0.189- 45 1.89 61 1.89 41 1.89 47 1.92 112 0.625 0.750 0.689- 46 1.89 62 1.89 42 1.89 48 1.92 113 0.875 0.083 0.436- 49 1.88 4 1.90 52 1.90 56 1.90 114 0.875 0.417 0.936- 50 1.88 11 1.90 59 1.90 55 1.90 115 0.750 0.000 0.189- 33 1.89 49 1.89 61 1.89 51 1.92 116 0.750 1.000 0.689- 42 1.89 58 1.89 54 1.89 52 1.92 117 0.750 0.333 0.436- 53 1.88 40 1.90 56 1.90 60 1.90 118 0.750 0.167 0.936- 54 1.88 39 1.90 55 1.90 51 1.90 119 0.875 0.250 0.189- 49 1.89 5 1.89 53 1.89 55 1.92 120 0.875 0.250 0.689- 6 1.89 54 1.89 50 1.89 56 1.92 121 0.875 0.583 0.436- 57 1.88 12 1.90 60 1.90 64 1.90 122 0.875 0.917 0.936- 58 1.88 51 1.90 3 1.90 63 1.90 123 0.750 0.500 0.189- 41 1.89 57 1.89 53 1.89 59 1.92 124 0.750 0.500 0.689- 34 1.89 50 1.89 62 1.89 60 1.92 125 0.750 0.833 0.436- 61 1.88 48 1.90 64 1.90 52 1.90 126 0.750 0.667 0.936- 62 1.88 47 1.90 63 1.90 59 1.90 127 0.875 0.750 0.189- 13 1.89 61 1.89 57 1.89 63 1.92 128 0.875 0.750 0.689- 14 1.89 62 1.89 58 1.89 64 1.92 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1335.8603 direct lattice vectors reciprocal lattice vectors 12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000 0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000 0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925 length of vectors 12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925 position of ions in fractional coordinates (direct lattice) 0.125000000 0.083333300 0.249844000 0.125000000 0.416667000 0.749844000 0.000000000 0.999999000 0.999835000 0.000000000 0.000000516 0.499835000 0.000000000 0.333333000 0.249844000 0.000000000 0.166667000 0.749844000 0.125000000 0.249999000 0.999835000 0.125000000 0.250001000 0.499835000 0.125000000 0.583333000 0.249844000 0.125000000 0.916667000 0.749844000 0.000000000 0.499999000 0.999835000 0.000000000 0.500001000 0.499835000 0.000000000 0.833333000 0.249844000 0.000000000 0.666667000 0.749844000 0.125000000 0.749999000 0.999835000 0.125000000 0.750001000 0.499835000 0.375000000 0.083333300 0.249844000 0.375000000 0.416667000 0.749844000 0.250000000 0.999999000 0.999835000 0.250000000 0.000000516 0.499835000 0.250000000 0.333333000 0.249844000 0.250000000 0.166667000 0.749844000 0.375000000 0.249999000 0.999835000 0.375000000 0.250001000 0.499835000 0.375000000 0.583333000 0.249844000 0.375000000 0.916667000 0.749844000 0.250000000 0.499999000 0.999835000 0.250000000 0.500001000 0.499835000 0.250000000 0.833333000 0.249844000 0.250000000 0.666667000 0.749844000 0.375000000 0.749999000 0.999835000 0.375000000 0.750001000 0.499835000 0.625000000 0.083333300 0.249844000 0.625000000 0.416667000 0.749844000 0.500000000 0.999999000 0.999835000 0.500000000 0.000000516 0.499835000 0.500000000 0.333333000 0.249844000 0.500000000 0.166667000 0.749844000 0.625000000 0.249999000 0.999835000 0.625000000 0.250001000 0.499835000 0.625000000 0.583333000 0.249844000 0.625000000 0.916667000 0.749844000 0.500000000 0.499999000 0.999835000 0.500000000 0.500001000 0.499835000 0.500000000 0.833333000 0.249844000 0.500000000 0.666667000 0.749844000 0.625000000 0.749999000 0.999835000 0.625000000 0.750001000 0.499835000 0.875000000 0.083333300 0.249844000 0.875000000 0.416667000 0.749844000 0.750000000 0.999999000 0.999835000 0.750000000 0.000000516 0.499835000 0.750000000 0.333333000 0.249844000 0.750000000 0.166667000 0.749844000 0.875000000 0.249999000 0.999835000 0.875000000 0.250001000 0.499835000 0.875000000 0.583333000 0.249844000 0.875000000 0.916667000 0.749844000 0.750000000 0.499999000 0.999835000 0.750000000 0.500001000 0.499835000 0.750000000 0.833333000 0.249844000 0.750000000 0.666667000 0.749844000 0.875000000 0.749999000 0.999835000 0.875000000 0.750001000 0.499835000 0.125000000 0.083332300 0.436136000 0.125000000 0.416668000 0.936136000 0.000000000 0.000000000 0.189274000 0.000000000 0.999999576 0.689274000 0.000000000 0.333332000 0.436136000 0.000000000 0.166668000 0.936136000 0.125000000 0.250000000 0.189274000 0.125000000 0.250000000 0.689274000 0.125000000 0.583332000 0.436136000 0.125000000 0.916668000 0.936136000 0.000000000 0.500000000 0.189274000 0.000000000 0.500000000 0.689274000 0.000000000 0.833332000 0.436136000 0.000000000 0.666668000 0.936136000 0.125000000 0.750000000 0.189274000 0.125000000 0.750000000 0.689274000 0.375000000 0.083332300 0.436136000 0.375000000 0.416668000 0.936136000 0.250000000 0.000000000 0.189274000 0.250000000 0.999999576 0.689274000 0.250000000 0.333332000 0.436136000 0.250000000 0.166668000 0.936136000 0.375000000 0.250000000 0.189274000 0.375000000 0.250000000 0.689274000 0.375000000 0.583332000 0.436136000 0.375000000 0.916668000 0.936136000 0.250000000 0.500000000 0.189274000 0.250000000 0.500000000 0.689274000 0.250000000 0.833332000 0.436136000 0.250000000 0.666668000 0.936136000 0.375000000 0.750000000 0.189274000 0.375000000 0.750000000 0.689274000 0.625000000 0.083332300 0.436136000 0.625000000 0.416668000 0.936136000 0.500000000 0.000000000 0.189274000 0.500000000 0.999999576 0.689274000 0.500000000 0.333332000 0.436136000 0.500000000 0.166668000 0.936136000 0.625000000 0.250000000 0.189274000 0.625000000 0.250000000 0.689274000 0.625000000 0.583332000 0.436136000 0.625000000 0.916668000 0.936136000 0.500000000 0.500000000 0.189274000 0.500000000 0.500000000 0.689274000 0.500000000 0.833332000 0.436136000 0.500000000 0.666668000 0.936136000 0.625000000 0.750000000 0.189274000 0.625000000 0.750000000 0.689274000 0.875000000 0.083332300 0.436136000 0.875000000 0.416668000 0.936136000 0.750000000 0.000000000 0.189274000 0.750000000 0.999999576 0.689274000 0.750000000 0.333332000 0.436136000 0.750000000 0.166668000 0.936136000 0.875000000 0.250000000 0.189274000 0.875000000 0.250000000 0.689274000 0.875000000 0.583332000 0.436136000 0.875000000 0.916668000 0.936136000 0.750000000 0.500000000 0.189274000 0.750000000 0.500000000 0.689274000 0.750000000 0.833332000 0.436136000 0.750000000 0.666668000 0.936136000 0.875000000 0.750000000 0.189274000 0.875000000 0.750000000 0.689274000 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 ---------------------------------------------------------------------------------------- KPOINTS: some comment make VASP happy Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 3 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.026985746 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.031160511 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.032971308 0.000000000 0.000000000 0.333333333 Length of vectors 0.026985746 0.031160511 0.032971308 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 14 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 0.000000 0.000000 0.333333 2.000000 0.333333 0.000000 0.333333 2.000000 -0.333333 0.000000 0.333333 2.000000 0.000000 0.333333 0.333333 2.000000 0.000000 -0.333333 0.333333 2.000000 0.333333 0.333333 0.333333 2.000000 -0.333333 -0.333333 0.333333 2.000000 -0.333333 0.333333 -0.333333 2.000000 0.333333 -0.333333 -0.333333 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.026986 0.000000 0.000000 2.000000 0.000000 0.031161 0.000000 2.000000 0.026986 0.031161 0.000000 2.000000 -0.026986 0.031161 0.000000 2.000000 0.000000 0.000000 0.032971 2.000000 0.026986 0.000000 0.032971 2.000000 -0.026986 0.000000 0.032971 2.000000 0.000000 0.031161 0.032971 2.000000 0.000000 -0.031161 0.032971 2.000000 0.026986 0.031161 0.032971 2.000000 -0.026986 -0.031161 0.032971 2.000000 -0.026986 0.031161 -0.032971 2.000000 0.026986 -0.031161 -0.032971 2.000000 Subroutine IBZKPT_HF returns following result: ============================================== Found 27 k-points in 1st BZ the following 27 k-points will be used (e.g. in the exchange kernel) Following reciprocal coordinates: # in IRBZ 0.000000 0.000000 0.000000 0.03703704 1 t-inv F 0.333333 0.000000 0.000000 0.03703704 2 t-inv F 0.000000 0.333333 0.000000 0.03703704 3 t-inv F 0.333333 0.333333 0.000000 0.03703704 4 t-inv F -0.333333 0.333333 0.000000 0.03703704 5 t-inv F 0.000000 0.000000 0.333333 0.03703704 6 t-inv F 0.333333 0.000000 0.333333 0.03703704 7 t-inv F -0.333333 0.000000 0.333333 0.03703704 8 t-inv F 0.000000 0.333333 0.333333 0.03703704 9 t-inv F 0.000000 -0.333333 0.333333 0.03703704 10 t-inv F 0.333333 0.333333 0.333333 0.03703704 11 t-inv F -0.333333 -0.333333 0.333333 0.03703704 12 t-inv F -0.333333 0.333333 -0.333333 0.03703704 13 t-inv F 0.333333 -0.333333 -0.333333 0.03703704 14 t-inv F -0.333333 -0.000000 -0.000000 0.03703704 2 t-inv T -0.000000 -0.333333 -0.000000 0.03703704 3 t-inv T -0.333333 -0.333333 -0.000000 0.03703704 4 t-inv T 0.333333 -0.333333 -0.000000 0.03703704 5 t-inv T -0.000000 -0.000000 -0.333333 0.03703704 6 t-inv T -0.333333 -0.000000 -0.333333 0.03703704 7 t-inv T 0.333333 -0.000000 -0.333333 0.03703704 8 t-inv T -0.000000 -0.333333 -0.333333 0.03703704 9 t-inv T -0.000000 0.333333 -0.333333 0.03703704 10 t-inv T -0.333333 -0.333333 -0.333333 0.03703704 11 t-inv T 0.333333 0.333333 -0.333333 0.03703704 12 t-inv T 0.333333 -0.333333 0.333333 0.03703704 13 t-inv T -0.333333 0.333333 0.333333 0.03703704 14 t-inv T -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 14 k-points in BZ NKDIM = 14 number of bands NBANDS= 321 number of dos NEDOS = 301 number of ions NIONS = 128 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 411600 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 10500 dimension x,y,z NGX = 84 NGY = 70 NGZ = 70 dimension x,y,z NGXF= 168 NGYF= 140 NGZF= 140 support grid NGXF= 168 NGYF= 140 NGZF= 140 ions per type = 64 64 NGX,Y,Z is equivalent to a cutoff of 11.31, 10.88, 11.51 a.u. NGXF,Y,Z is equivalent to a cutoff of 22.61, 21.76, 23.02 a.u. SYSTEM = unknown system POSCAR = some random comment to make VASP happy Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 1 job : 0-new 1-cont 2-samecut ICHARG = 0 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 20.14 17.44 16.49*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps EDIFF = 0.1E-08 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 Ionic relaxation EDIFFG = 0.1E-07 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 3 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.349E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 28.09 12.01 Ionic Valenz ZVAL = 4.00 4.00 Atomic Wigner-Seitz radii RWIGS = -1.00 -1.00 virtual crystal weights VCA = 1.00 1.00 NELECT = 512.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 0; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.78E-12 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 10.44 70.43 Fermi-wavevector in a.u.,A,eV,Ry = 1.189171 2.247208 19.240389 1.414129 Thomas-Fermi vector in A = 2.325285 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= T determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 65 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1335.86 direct lattice vectors reciprocal lattice vectors 12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000 0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000 0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925 length of vectors 12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925 old parameters found on file WAVECAR: energy-cutoff : 400.00 volume of cell : 1325.19 direct lattice vectors reciprocal lattice vectors 12.319600105 0.000000000 0.000000000 0.081171466 0.000000000 0.000000000 0.000000000 10.669086456 0.000000000 0.000000000 0.093728737 0.000000000 0.000000000 0.000000000 10.082200050 0.000000000 0.000000000 0.099184701 length of vectors k-points in units of 2pi/SCALE and weight: some comment make VASP happy 0.00000000 0.00000000 0.00000000 0.037 0.02698575 0.00000000 0.00000000 0.074 0.00000000 0.03116051 0.00000000 0.074 0.02698575 0.03116051 0.00000000 0.074 -0.02698575 0.03116051 0.00000000 0.074 0.00000000 0.00000000 0.03297131 0.074 0.02698575 0.00000000 0.03297131 0.074 -0.02698575 0.00000000 0.03297131 0.074 0.00000000 0.03116051 0.03297131 0.074 0.00000000 -0.03116051 0.03297131 0.074 0.02698575 0.03116051 0.03297131 0.074 -0.02698575 -0.03116051 0.03297131 0.074 -0.02698575 0.03116051 -0.03297131 0.074 0.02698575 -0.03116051 -0.03297131 0.074 k-points in reciprocal lattice and weights: some comment make VASP happy 0.00000000 0.00000000 0.00000000 0.037 0.33333333 0.00000000 0.00000000 0.074 0.00000000 0.33333333 0.00000000 0.074 0.33333333 0.33333333 0.00000000 0.074 -0.33333333 0.33333333 0.00000000 0.074 0.00000000 0.00000000 0.33333333 0.074 0.33333333 0.00000000 0.33333333 0.074 -0.33333333 0.00000000 0.33333333 0.074 0.00000000 0.33333333 0.33333333 0.074 0.00000000 -0.33333333 0.33333333 0.074 0.33333333 0.33333333 0.33333333 0.074 -0.33333333 -0.33333333 0.33333333 0.074 -0.33333333 0.33333333 -0.33333333 0.074 0.33333333 -0.33333333 -0.33333333 0.074 position of ions in fractional coordinates (direct lattice) 0.12500000 0.08333330 0.24984400 0.12500000 0.41666700 0.74984400 0.00000000 0.99999900 0.99983500 0.00000000 0.00000052 0.49983500 0.00000000 0.33333300 0.24984400 0.00000000 0.16666700 0.74984400 0.12500000 0.24999900 0.99983500 0.12500000 0.25000100 0.49983500 0.12500000 0.58333300 0.24984400 0.12500000 0.91666700 0.74984400 0.00000000 0.49999900 0.99983500 0.00000000 0.50000100 0.49983500 0.00000000 0.83333300 0.24984400 0.00000000 0.66666700 0.74984400 0.12500000 0.74999900 0.99983500 0.12500000 0.75000100 0.49983500 0.37500000 0.08333330 0.24984400 0.37500000 0.41666700 0.74984400 0.25000000 0.99999900 0.99983500 0.25000000 0.00000052 0.49983500 0.25000000 0.33333300 0.24984400 0.25000000 0.16666700 0.74984400 0.37500000 0.24999900 0.99983500 0.37500000 0.25000100 0.49983500 0.37500000 0.58333300 0.24984400 0.37500000 0.91666700 0.74984400 0.25000000 0.49999900 0.99983500 0.25000000 0.50000100 0.49983500 0.25000000 0.83333300 0.24984400 0.25000000 0.66666700 0.74984400 0.37500000 0.74999900 0.99983500 0.37500000 0.75000100 0.49983500 0.62500000 0.08333330 0.24984400 0.62500000 0.41666700 0.74984400 0.50000000 0.99999900 0.99983500 0.50000000 0.00000052 0.49983500 0.50000000 0.33333300 0.24984400 0.50000000 0.16666700 0.74984400 0.62500000 0.24999900 0.99983500 0.62500000 0.25000100 0.49983500 0.62500000 0.58333300 0.24984400 0.62500000 0.91666700 0.74984400 0.50000000 0.49999900 0.99983500 0.50000000 0.50000100 0.49983500 0.50000000 0.83333300 0.24984400 0.50000000 0.66666700 0.74984400 0.62500000 0.74999900 0.99983500 0.62500000 0.75000100 0.49983500 0.87500000 0.08333330 0.24984400 0.87500000 0.41666700 0.74984400 0.75000000 0.99999900 0.99983500 0.75000000 0.00000052 0.49983500 0.75000000 0.33333300 0.24984400 0.75000000 0.16666700 0.74984400 0.87500000 0.24999900 0.99983500 0.87500000 0.25000100 0.49983500 0.87500000 0.58333300 0.24984400 0.87500000 0.91666700 0.74984400 0.75000000 0.49999900 0.99983500 0.75000000 0.50000100 0.49983500 0.75000000 0.83333300 0.24984400 0.75000000 0.66666700 0.74984400 0.87500000 0.74999900 0.99983500 0.87500000 0.75000100 0.49983500 0.12500000 0.08333230 0.43613600 0.12500000 0.41666800 0.93613600 0.00000000 0.00000000 0.18927400 0.00000000 0.99999958 0.68927400 0.00000000 0.33333200 0.43613600 0.00000000 0.16666800 0.93613600 0.12500000 0.25000000 0.18927400 0.12500000 0.25000000 0.68927400 0.12500000 0.58333200 0.43613600 0.12500000 0.91666800 0.93613600 0.00000000 0.50000000 0.18927400 0.00000000 0.50000000 0.68927400 0.00000000 0.83333200 0.43613600 0.00000000 0.66666800 0.93613600 0.12500000 0.75000000 0.18927400 0.12500000 0.75000000 0.68927400 0.37500000 0.08333230 0.43613600 0.37500000 0.41666800 0.93613600 0.25000000 0.00000000 0.18927400 0.25000000 0.99999958 0.68927400 0.25000000 0.33333200 0.43613600 0.25000000 0.16666800 0.93613600 0.37500000 0.25000000 0.18927400 0.37500000 0.25000000 0.68927400 0.37500000 0.58333200 0.43613600 0.37500000 0.91666800 0.93613600 0.25000000 0.50000000 0.18927400 0.25000000 0.50000000 0.68927400 0.25000000 0.83333200 0.43613600 0.25000000 0.66666800 0.93613600 0.37500000 0.75000000 0.18927400 0.37500000 0.75000000 0.68927400 0.62500000 0.08333230 0.43613600 0.62500000 0.41666800 0.93613600 0.50000000 0.00000000 0.18927400 0.50000000 0.99999958 0.68927400 0.50000000 0.33333200 0.43613600 0.50000000 0.16666800 0.93613600 0.62500000 0.25000000 0.18927400 0.62500000 0.25000000 0.68927400 0.62500000 0.58333200 0.43613600 0.62500000 0.91666800 0.93613600 0.50000000 0.50000000 0.18927400 0.50000000 0.50000000 0.68927400 0.50000000 0.83333200 0.43613600 0.50000000 0.66666800 0.93613600 0.62500000 0.75000000 0.18927400 0.62500000 0.75000000 0.68927400 0.87500000 0.08333230 0.43613600 0.87500000 0.41666800 0.93613600 0.75000000 0.00000000 0.18927400 0.75000000 0.99999958 0.68927400 0.75000000 0.33333200 0.43613600 0.75000000 0.16666800 0.93613600 0.87500000 0.25000000 0.18927400 0.87500000 0.25000000 0.68927400 0.87500000 0.58333200 0.43613600 0.87500000 0.91666800 0.93613600 0.75000000 0.50000000 0.18927400 0.75000000 0.50000000 0.68927400 0.75000000 0.83333200 0.43613600 0.75000000 0.66666800 0.93613600 0.87500000 0.75000000 0.18927400 0.87500000 0.75000000 0.68927400 position of ions in cartesian coordinates (Angst): 1.54402500 0.89144131 2.52587287 1.54402500 4.45721190 7.58077287 0.00000000 10.69728930 10.10813188 0.00000000 0.00000552 5.05323188 0.00000000 3.56576310 2.52587287 0.00000000 1.78288690 7.58077287 1.54402500 2.67431430 10.10813188 1.54402500 2.67433570 5.05323188 1.54402500 6.24008810 2.52587287 1.54402500 9.80586190 7.58077287 0.00000000 5.34863930 10.10813188 0.00000000 5.34866070 5.05323188 0.00000000 8.91441310 2.52587287 0.00000000 7.13153690 7.58077287 1.54402500 8.02296430 10.10813188 1.54402500 8.02298570 5.05323188 4.63207500 0.89144131 2.52587287 4.63207500 4.45721190 7.58077287 3.08805000 10.69728930 10.10813188 3.08805000 0.00000552 5.05323188 3.08805000 3.56576310 2.52587287 3.08805000 1.78288690 7.58077287 4.63207500 2.67431430 10.10813188 4.63207500 2.67433570 5.05323188 4.63207500 6.24008810 2.52587287 4.63207500 9.80586190 7.58077287 3.08805000 5.34863930 10.10813188 3.08805000 5.34866070 5.05323188 3.08805000 8.91441310 2.52587287 3.08805000 7.13153690 7.58077287 4.63207500 8.02296430 10.10813188 4.63207500 8.02298570 5.05323188 7.72012500 0.89144131 2.52587287 7.72012500 4.45721190 7.58077287 6.17610000 10.69728930 10.10813188 6.17610000 0.00000552 5.05323188 6.17610000 3.56576310 2.52587287 6.17610000 1.78288690 7.58077287 7.72012500 2.67431430 10.10813188 7.72012500 2.67433570 5.05323188 7.72012500 6.24008810 2.52587287 7.72012500 9.80586190 7.58077287 6.17610000 5.34863930 10.10813188 6.17610000 5.34866070 5.05323188 6.17610000 8.91441310 2.52587287 6.17610000 7.13153690 7.58077287 7.72012500 8.02296430 10.10813188 7.72012500 8.02298570 5.05323188 10.80817500 0.89144131 2.52587287 10.80817500 4.45721190 7.58077287 9.26415000 10.69728930 10.10813188 9.26415000 0.00000552 5.05323188 9.26415000 3.56576310 2.52587287 9.26415000 1.78288690 7.58077287 10.80817500 2.67431430 10.10813188 10.80817500 2.67433570 5.05323188 10.80817500 6.24008810 2.52587287 10.80817500 9.80586190 7.58077287 9.26415000 5.34863930 10.10813188 9.26415000 5.34866070 5.05323188 9.26415000 8.91441310 2.52587287 9.26415000 7.13153690 7.58077287 10.80817500 8.02296430 10.10813188 10.80817500 8.02298570 5.05323188 1.54402500 0.89143061 4.40924773 1.54402500 4.45722260 9.46414773 0.00000000 0.00000000 1.91352229 0.00000000 10.69729546 6.96842229 0.00000000 3.56575240 4.40924773 0.00000000 1.78289760 9.46414773 1.54402500 2.67432500 1.91352229 1.54402500 2.67432500 6.96842229 1.54402500 6.24007740 4.40924773 1.54402500 9.80587260 9.46414773 0.00000000 5.34865000 1.91352229 0.00000000 5.34865000 6.96842229 0.00000000 8.91440240 4.40924773 0.00000000 7.13154760 9.46414773 1.54402500 8.02297500 1.91352229 1.54402500 8.02297500 6.96842229 4.63207500 0.89143061 4.40924773 4.63207500 4.45722260 9.46414773 3.08805000 0.00000000 1.91352229 3.08805000 10.69729546 6.96842229 3.08805000 3.56575240 4.40924773 3.08805000 1.78289760 9.46414773 4.63207500 2.67432500 1.91352229 4.63207500 2.67432500 6.96842229 4.63207500 6.24007740 4.40924773 4.63207500 9.80587260 9.46414773 3.08805000 5.34865000 1.91352229 3.08805000 5.34865000 6.96842229 3.08805000 8.91440240 4.40924773 3.08805000 7.13154760 9.46414773 4.63207500 8.02297500 1.91352229 4.63207500 8.02297500 6.96842229 7.72012500 0.89143061 4.40924773 7.72012500 4.45722260 9.46414773 6.17610000 0.00000000 1.91352229 6.17610000 10.69729546 6.96842229 6.17610000 3.56575240 4.40924773 6.17610000 1.78289760 9.46414773 7.72012500 2.67432500 1.91352229 7.72012500 2.67432500 6.96842229 7.72012500 6.24007740 4.40924773 7.72012500 9.80587260 9.46414773 6.17610000 5.34865000 1.91352229 6.17610000 5.34865000 6.96842229 6.17610000 8.91440240 4.40924773 6.17610000 7.13154760 9.46414773 7.72012500 8.02297500 1.91352229 7.72012500 8.02297500 6.96842229 10.80817500 0.89143061 4.40924773 10.80817500 4.45722260 9.46414773 9.26415000 0.00000000 1.91352229 9.26415000 10.69729546 6.96842229 9.26415000 3.56575240 4.40924773 9.26415000 1.78289760 9.46414773 10.80817500 2.67432500 1.91352229 10.80817500 2.67432500 6.96842229 10.80817500 6.24007740 4.40924773 10.80817500 9.80587260 9.46414773 9.26415000 5.34865000 1.91352229 9.26415000 5.34865000 6.96842229 9.26415000 8.91440240 4.40924773 9.26415000 7.13154760 9.46414773 10.80817500 8.02297500 1.91352229 10.80817500 8.02297500 6.96842229 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 24247 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 24248 k-point 3 : 0.0000 0.3333 0.0000 plane waves: 24261 k-point 4 : 0.3333 0.3333 0.0000 plane waves: 24297 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 24297 k-point 6 : 0.0000 0.0000 0.3333 plane waves: 24299 k-point 7 : 0.3333 0.0000 0.3333 plane waves: 24272 k-point 8 : -0.3333 0.0000 0.3333 plane waves: 24272 k-point 9 : 0.0000 0.3333 0.3333 plane waves: 24251 k-point 10 : 0.0000-0.3333 0.3333 plane waves: 24251 k-point 11 : 0.3333 0.3333 0.3333 plane waves: 24258 k-point 12 : -0.3333-0.3333 0.3333 plane waves: 24258 k-point 13 : -0.3333 0.3333-0.3333 plane waves: 24258 k-point 14 : 0.3333-0.3333-0.3333 plane waves: 24258 maximum and minimum number of plane-waves per node : 24299 24247 maximum number of plane-waves: 24299 maximum index in each direction: IXMAX= 20 IYMAX= 17 IZMAX= 16 IXMIN= -20 IYMIN= -17 IZMIN= -16 serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 2261005. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 93308. kBytes fftplans : 113644. kBytes grid : 202836. kBytes one-center: 393. kBytes wavefun : 1820824. kBytes INWAV: cpu time 0.8322: real time 0.8329 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 10034 (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 0.0750: real time 0.0749 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.0792: real time 0.0795 SETDIJ: cpu time 0.0784: real time 0.0785 EDDAV: cpu time 18.4071: real time 18.4593 DOS: cpu time 0.0051: real time 0.0051 CHARGE: cpu time 0.8165: real time 0.8176 MIXING: cpu time 0.0565: real time 0.0566 -------------------------------------------- LOOP: cpu time 19.4429: real time 19.4966 eigenvalue-minimisations : 10551 total energy-change (2. order) :-0.9579658E+03 (-0.1230887E+03) number of electron 512.0000007 magnetization augmentation part -8.0413101 magnetization Broyden mixing: rms(total) = 0.23105E+01 rms(broyden)= 0.23103E+01 rms(prec ) = 0.25732E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.35948735 -Hartree energ DENC = -2058.18813898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.02106589 PAW double counting = 85390.42360578 -84311.74845247 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1098.34582158 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -957.96578800 eV energy without entropy = -957.96578800 energy(sigma->0) = -957.96578800 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- POTLOK: cpu time 0.0565: real time 0.0565 SETDIJ: cpu time 0.0806: real time 0.0807 EDDAV: cpu time 18.0201: real time 18.0682 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.7854: real time 0.7863 MIXING: cpu time 0.0586: real time 0.0587 -------------------------------------------- LOOP: cpu time 19.0065: real time 19.0559 eigenvalue-minimisations : 10637 total energy-change (2. order) :-0.6009396E+01 (-0.1452824E+02) number of electron 512.0000007 magnetization augmentation part -7.7737357 magnetization Broyden mixing: rms(total) = 0.15898E+01 rms(broyden)= 0.15897E+01 rms(prec ) = 0.16210E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4286 1.4286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.35948735 -Hartree energ DENC = -2040.29752367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.71435094 PAW double counting = 80736.94315667 -79658.09093434 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1075.57545647 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.97518374 eV energy without entropy = -963.97518374 energy(sigma->0) = -963.97518374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- POTLOK: cpu time 0.0469: real time 0.0469 SETDIJ: cpu time 0.0835: real time 0.0835 EDDAV: cpu time 18.4041: real time 18.4543 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 0.7788: real time 0.7792 MIXING: cpu time 0.0523: real time 0.0525 -------------------------------------------- LOOP: cpu time 19.3710: real time 19.4218 eigenvalue-minimisations : 10911 total energy-change (2. order) : 0.1405961E+00 (-0.7149538E+00) number of electron 512.0000008 magnetization augmentation part -7.8624296 magnetization Broyden mixing: rms(total) = 0.81232E+00 rms(broyden)= 0.81231E+00 rms(prec ) = 0.81499E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8051 0.9546 2.6557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.35948735 -Hartree energ DENC = -2056.80345353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.91132942 PAW double counting = 73254.94079016 -72176.43669937 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1091.37313547 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.83458767 eV energy without entropy = -963.83458767 energy(sigma->0) = -963.83458767 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- POTLOK: cpu time 0.0423: real time 0.0424 SETDIJ: cpu time 0.0822: real time 0.0823 EDDAV: cpu time 18.1588: real time 18.2084 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.7862: real time 0.7874 MIXING: cpu time 0.0484: real time 0.0484 -------------------------------------------- LOOP: cpu time 19.1233: real time 19.1743 eigenvalue-minimisations : 10647 total energy-change (2. order) :-0.9525652E-01 (-0.1225303E+00) number of electron 512.0000007 magnetization augmentation part -7.9143299 magnetization Broyden mixing: rms(total) = 0.16328E+00 rms(broyden)= 0.16328E+00 rms(prec ) = 0.17242E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6128 2.4598 1.1893 1.1893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.35948735 -Hartree energ DENC = -2063.63845793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.41898163 PAW double counting = 66875.28213881 -65797.06537339 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1097.89255650 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.92984418 eV energy without entropy = -963.92984418 energy(sigma->0) = -963.92984418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- POTLOK: cpu time 0.0537: real time 0.0538 SETDIJ: cpu time 0.0820: real time 0.0820 EDDAV: cpu time 17.9333: real time 17.9836 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.7847: real time 0.7859 MIXING: cpu time 0.0472: real time 0.0473 -------------------------------------------- LOOP: cpu time 18.9062: real time 18.9580 eigenvalue-minimisations : 10567 total energy-change (2. order) : 0.1620973E-01 (-0.6840725E-02) number of electron 512.0000007 magnetization augmentation part -7.8845362 magnetization Broyden mixing: rms(total) = 0.66059E-01 rms(broyden)= 0.66057E-01 rms(prec ) = 0.68698E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5735 2.5501 1.7216 1.1134 0.9087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.35948735 -Hartree energ DENC = -2059.62432646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.11067728 PAW double counting = 66133.26858554 -65055.05482790 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.20594689 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.91363445 eV energy without entropy = -963.91363445 energy(sigma->0) = -963.91363445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.0541: real time 0.0542 SETDIJ: cpu time 0.0798: real time 0.0800 EDDAV: cpu time 18.2980: real time 18.3521 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 0.7641: real time 0.7651 MIXING: cpu time 0.0588: real time 0.0589 -------------------------------------------- LOOP: cpu time 19.2602: real time 19.3156 eigenvalue-minimisations : 10799 total energy-change (2. order) : 0.1618458E-04 (-0.2600716E-02) number of electron 512.0000007 magnetization augmentation part -7.8756697 magnetization Broyden mixing: rms(total) = 0.20015E-01 rms(broyden)= 0.20009E-01 rms(prec ) = 0.23198E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4777 2.5694 1.5972 1.1567 1.0326 1.0326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.35948735 -Hartree energ DENC = -2059.20945189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.07429863 PAW double counting = 65910.03566809 -64831.81860069 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1093.82415741 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.91361827 eV energy without entropy = -963.91361827 energy(sigma->0) = -963.91361827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.0525: real time 0.0526 SETDIJ: cpu time 0.0817: real time 0.0819 EDDAV: cpu time 17.9432: real time 17.9984 DOS: cpu time 0.0052: real time 0.0052 CHARGE: cpu time 0.7604: real time 0.7611 MIXING: cpu time 0.0438: real time 0.0438 -------------------------------------------- LOOP: cpu time 18.8868: real time 18.9431 eigenvalue-minimisations : 10504 total energy-change (2. order) : 0.6148715E-03 (-0.5488234E-03) number of electron 512.0000007 magnetization augmentation part -7.8823077 magnetization Broyden mixing: rms(total) = 0.80102E-02 rms(broyden)= 0.80094E-02 rms(prec ) = 0.84610E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4786 2.5824 1.9524 1.0382 1.0382 1.1301 1.1301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.35948735 -Hartree energ DENC = -2060.04841794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.13719669 PAW double counting = 65901.04681271 -64822.82775278 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.59884773 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.91300340 eV energy without entropy = -963.91300340 energy(sigma->0) = -963.91300340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.0524: real time 0.0524 SETDIJ: cpu time 0.0779: real time 0.0781 EDDAV: cpu time 17.4466: real time 17.5031 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 0.7905: real time 0.7924 MIXING: cpu time 0.0542: real time 0.0543 -------------------------------------------- LOOP: cpu time 18.4269: real time 18.4856 eigenvalue-minimisations : 10144 total energy-change (2. order) :-0.6285232E-04 (-0.1052463E-03) number of electron 512.0000007 magnetization augmentation part -7.8817659 magnetization Broyden mixing: rms(total) = 0.32448E-02 rms(broyden)= 0.32434E-02 rms(prec ) = 0.35261E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4339 2.6320 2.0239 1.3549 1.0412 1.0412 0.9722 0.9722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.35948735 -Hartree energ DENC = -2059.96490737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.13056903 PAW double counting = 65892.25488899 -64814.03249004 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.51856295 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.91306625 eV energy without entropy = -963.91306625 energy(sigma->0) = -963.91306625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.0481: real time 0.0481 SETDIJ: cpu time 0.0804: real time 0.0805 EDDAV: cpu time 17.6602: real time 17.7158 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 0.7897: real time 0.7912 MIXING: cpu time 0.0542: real time 0.0544 -------------------------------------------- LOOP: cpu time 18.6378: real time 18.6953 eigenvalue-minimisations : 10288 total energy-change (2. order) :-0.1561919E-05 (-0.1142985E-04) number of electron 512.0000007 magnetization augmentation part -7.8824178 magnetization Broyden mixing: rms(total) = 0.20301E-02 rms(broyden)= 0.20300E-02 rms(prec ) = 0.22729E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3892 2.5776 1.8954 1.1184 1.1184 1.2784 1.2784 0.9235 0.9235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.35948735 -Hartree energ DENC = -2060.08509947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.13918929 PAW double counting = 65882.19054840 -64803.96781965 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.62980343 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.91306781 eV energy without entropy = -963.91306781 energy(sigma->0) = -963.91306781 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.0415: real time 0.0416 SETDIJ: cpu time 0.0817: real time 0.0819 EDDAV: cpu time 18.2466: real time 18.3024 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.7921: real time 0.7933 MIXING: cpu time 0.0407: real time 0.0407 -------------------------------------------- LOOP: cpu time 19.2080: real time 19.2653 eigenvalue-minimisations : 10688 total energy-change (2. order) : 0.5722374E-05 (-0.1798859E-05) number of electron 512.0000007 magnetization augmentation part -7.8822306 magnetization Broyden mixing: rms(total) = 0.10745E-02 rms(broyden)= 0.10744E-02 rms(prec ) = 0.11202E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5300 2.4319 2.4319 1.9628 1.9628 1.0853 1.0853 1.0081 1.0081 0.7933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.35948735 -Hartree energ DENC = -2060.04147185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.13592218 PAW double counting = 65887.74660122 -64809.52366891 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.58924508 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.91306209 eV energy without entropy = -963.91306209 energy(sigma->0) = -963.91306209 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.0573: real time 0.0574 SETDIJ: cpu time 0.0818: real time 0.0819 EDDAV: cpu time 17.8761: real time 17.9284 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 0.7875: real time 0.7893 MIXING: cpu time 0.0596: real time 0.0598 -------------------------------------------- LOOP: cpu time 18.8678: real time 18.9223 eigenvalue-minimisations : 10495 total energy-change (2. order) :-0.2431898E-05 (-0.2142328E-05) number of electron 512.0000007 magnetization augmentation part -7.8817028 magnetization Broyden mixing: rms(total) = 0.80574E-03 rms(broyden)= 0.80558E-03 rms(prec ) = 0.96918E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4745 2.8211 2.5177 1.8868 1.1888 1.1888 1.1485 1.1485 1.0121 1.0121 0.8205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.35948735 -Hartree energ DENC = -2059.98474516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.13148838 PAW double counting = 65884.95825051 -64806.73493837 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.53656992 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.91306452 eV energy without entropy = -963.91306452 energy(sigma->0) = -963.91306452 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.0484: real time 0.0485 SETDIJ: cpu time 0.0815: real time 0.0816 EDDAV: cpu time 17.5145: real time 17.5652 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 0.7847: real time 0.7857 MIXING: cpu time 0.0594: real time 0.0596 -------------------------------------------- LOOP: cpu time 18.4937: real time 18.5458 eigenvalue-minimisations : 10135 total energy-change (2. order) : 0.2073950E-05 (-0.9667799E-06) number of electron 512.0000007 magnetization augmentation part -7.8820641 magnetization Broyden mixing: rms(total) = 0.45850E-03 rms(broyden)= 0.45847E-03 rms(prec ) = 0.50091E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3999 2.6636 2.5252 1.8589 1.3038 1.3038 1.1493 1.1493 1.0188 1.0188 0.8081 0.5997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.35948735 -Hartree energ DENC = -2060.03468388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.13518778 PAW double counting = 65882.61967928 -64804.39636918 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.58281336 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.91306245 eV energy without entropy = -963.91306245 energy(sigma->0) = -963.91306245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.0522: real time 0.0523 SETDIJ: cpu time 0.0823: real time 0.0823 EDDAV: cpu time 18.2945: real time 18.3508 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 0.7701: real time 0.7718 MIXING: cpu time 0.0582: real time 0.0583 -------------------------------------------- LOOP: cpu time 19.2628: real time 19.3210 eigenvalue-minimisations : 10750 total energy-change (2. order) : 0.1549120E-07 (-0.9851101E-07) number of electron 512.0000007 magnetization augmentation part -7.8820952 magnetization Broyden mixing: rms(total) = 0.21841E-03 rms(broyden)= 0.21840E-03 rms(prec ) = 0.23751E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4550 2.7792 2.6050 1.9606 1.6029 1.6029 1.2137 1.2137 0.9976 0.9976 0.9309 0.7780 0.7780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.35948735 -Hartree energ DENC = -2060.03227216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.13503190 PAW double counting = 65883.18217805 -64804.95885366 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.58054324 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.91306243 eV energy without entropy = -963.91306243 energy(sigma->0) = -963.91306243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.0561: real time 0.0563 SETDIJ: cpu time 0.0799: real time 0.0801 EDDAV: cpu time 17.8161: real time 17.8661 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 0.7866: real time 0.7882 MIXING: cpu time 0.0666: real time 0.0665 -------------------------------------------- LOOP: cpu time 18.8104: real time 18.8624 eigenvalue-minimisations : 10374 total energy-change (2. order) :-0.3726541E-07 (-0.1693228E-07) number of electron 512.0000007 magnetization augmentation part -7.8820480 magnetization Broyden mixing: rms(total) = 0.83794E-04 rms(broyden)= 0.83775E-04 rms(prec ) = 0.96979E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4551 2.7292 2.7292 2.3636 1.6437 1.2630 1.2630 1.2633 1.2633 1.0159 0.9522 0.9522 0.7388 0.7388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.35948735 -Hartree energ DENC = -2060.02683053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.13461466 PAW double counting = 65883.38191999 -64805.15856724 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.57549046 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.91306247 eV energy without entropy = -963.91306247 energy(sigma->0) = -963.91306247 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 0.0596: real time 0.0596 SETDIJ: cpu time 0.0790: real time 0.0791 EDDAV: cpu time 18.3643: real time 18.4148 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 0.7821: real time 0.7826 MIXING: cpu time 0.0600: real time 0.0600 -------------------------------------------- LOOP: cpu time 19.3502: real time 19.4014 eigenvalue-minimisations : 10752 total energy-change (2. order) :-0.4766434E-08 (-0.1715490E-07) number of electron 512.0000007 magnetization augmentation part -7.8820436 magnetization Broyden mixing: rms(total) = 0.73993E-04 rms(broyden)= 0.73981E-04 rms(prec ) = 0.81846E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4428 2.8430 2.4338 2.4338 1.5235 1.5235 1.3396 1.3396 1.1489 1.1489 0.9923 0.9923 0.8803 0.7997 0.7997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.35948735 -Hartree energ DENC = -2060.02636268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.13459105 PAW double counting = 65883.44904505 -64805.22568989 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.57504381 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.91306247 eV energy without entropy = -963.91306247 energy(sigma->0) = -963.91306247 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- POTLOK: cpu time 0.0569: real time 0.0571 SETDIJ: cpu time 0.0819: real time 0.0820 EDDAV: cpu time 17.5343: real time 17.5846 DOS: cpu time 0.0056: real time 0.0055 CHARGE: cpu time 0.7797: real time 0.7815 MIXING: cpu time 0.0728: real time 0.0729 -------------------------------------------- LOOP: cpu time 18.5313: real time 18.5837 eigenvalue-minimisations : 10104 total energy-change (2. order) : 0.2288266E-07 (-0.3005009E-08) number of electron 512.0000007 magnetization augmentation part -7.8820532 magnetization Broyden mixing: rms(total) = 0.53621E-04 rms(broyden)= 0.53618E-04 rms(prec ) = 0.59610E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4680 3.0852 2.5433 2.5433 1.6691 1.6691 1.5204 1.5204 1.1792 1.1792 0.9682 0.9682 0.8902 0.8147 0.8147 0.6556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.35948735 -Hartree energ DENC = -2060.02779722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.13470174 PAW double counting = 65883.37448341 -64805.15113126 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.57637067 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.91306245 eV energy without entropy = -963.91306245 energy(sigma->0) = -963.91306245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- POTLOK: cpu time 0.0618: real time 0.0619 SETDIJ: cpu time 0.0815: real time 0.0817 EDDAV: cpu time 17.5400: real time 17.5916 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 0.7812: real time 0.7825 MIXING: cpu time 0.0689: real time 0.0690 -------------------------------------------- LOOP: cpu time 18.5390: real time 18.5921 eigenvalue-minimisations : 10175 total energy-change (2. order) : 0.1768990E-07 (-0.1794508E-08) number of electron 512.0000007 magnetization augmentation part -7.8820596 magnetization Broyden mixing: rms(total) = 0.16415E-04 rms(broyden)= 0.16411E-04 rms(prec ) = 0.18718E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4352 2.8046 2.4813 2.4813 2.0708 1.6594 1.6594 1.1324 1.1324 1.2948 0.9726 0.9726 0.9822 0.9822 0.8671 0.7349 0.7349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.35948735 -Hartree energ DENC = -2060.02810678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.13472697 PAW double counting = 65883.39125294 -64805.16789907 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.57665330 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.91306243 eV energy without entropy = -963.91306243 energy(sigma->0) = -963.91306243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- POTLOK: cpu time 0.0507: real time 0.0507 SETDIJ: cpu time 0.0827: real time 0.0828 EDDAV: cpu time 12.9362: real time 12.9706 DOS: cpu time 0.0055: real time 0.0055 CHARGE: cpu time 0.7889: real time 0.7902 MIXING: cpu time 0.0738: real time 0.0739 -------------------------------------------- LOOP: cpu time 13.9378: real time 13.9737 eigenvalue-minimisations : 6568 total energy-change (2. order) :-0.9380074E-08 (-0.3184663E-09) number of electron 512.0000007 magnetization augmentation part -7.8820555 magnetization Broyden mixing: rms(total) = 0.56244E-05 rms(broyden)= 0.56218E-05 rms(prec ) = 0.66190E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4220 2.9029 2.4743 2.4743 2.3623 1.6082 1.6082 1.3205 1.1231 1.1231 1.0561 1.0561 1.0223 0.9295 0.9295 0.7469 0.7469 0.6900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.35948735 -Hartree energ DENC = -2060.02742047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.13467359 PAW double counting = 65883.40656198 -64805.18320640 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.57601867 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.91306244 eV energy without entropy = -963.91306244 energy(sigma->0) = -963.91306244 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- POTLOK: cpu time 0.0630: real time 0.0631 SETDIJ: cpu time 0.0812: real time 0.0814 EDDAV: cpu time 11.6082: real time 11.6393 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 0.7886: real time 0.7897 MIXING: cpu time 0.0863: real time 0.0865 -------------------------------------------- LOOP: cpu time 12.6326: real time 12.6652 eigenvalue-minimisations : 5536 total energy-change (2. order) :-0.1140279E-08 (-0.9476389E-10) number of electron 512.0000007 magnetization augmentation part -7.8820531 magnetization Broyden mixing: rms(total) = 0.46655E-05 rms(broyden)= 0.46646E-05 rms(prec ) = 0.48016E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3794 2.7307 2.7307 2.5220 2.0370 1.5842 1.5842 1.1584 1.1584 1.2750 1.1026 1.1026 1.1018 0.9454 0.9454 0.7818 0.7818 0.6434 0.6434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.35948735 -Hartree energ DENC = -2060.02725442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.13466080 PAW double counting = 65883.40952611 -64805.18616969 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.57586457 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.91306244 eV energy without entropy = -963.91306244 energy(sigma->0) = -963.91306244 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- POTLOK: cpu time 0.0517: real time 0.0518 SETDIJ: cpu time 0.0803: real time 0.0805 EDDAV: cpu time 11.6629: real time 11.6943 DOS: cpu time 0.0055: real time 0.0055 -------------------------------------------- LOOP: cpu time 11.8004: real time 11.8321 eigenvalue-minimisations : 5536 total energy-change (2. order) :-0.1459739E-09 (-0.3202634E-10) number of electron 512.0000007 magnetization augmentation part -7.8820531 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18158.35948735 -Hartree energ DENC = -2060.02721118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.13465747 PAW double counting = 65883.41613598 -64805.19277990 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.57582500 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.91306244 eV energy without entropy = -963.91306244 energy(sigma->0) = -963.91306244 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.6991 (the norm of the test charge is 1.0000) 1 -80.4862 2 -80.4862 3 -80.5067 4 -80.5067 5 -80.4862 6 -80.4862 7 -80.5067 8 -80.5067 9 -80.4862 10 -80.4862 11 -80.5067 12 -80.5067 13 -80.4862 14 -80.4862 15 -80.5067 16 -80.5067 17 -80.4862 18 -80.4862 19 -80.5067 20 -80.5067 21 -80.4862 22 -80.4862 23 -80.5067 24 -80.5067 25 -80.4862 26 -80.4862 27 -80.5067 28 -80.5067 29 -80.4862 30 -80.4862 31 -80.5067 32 -80.5067 33 -80.4862 34 -80.4862 35 -80.5067 36 -80.5067 37 -80.4862 38 -80.4862 39 -80.5067 40 -80.5067 41 -80.4862 42 -80.4862 43 -80.5067 44 -80.5067 45 -80.4862 46 -80.4862 47 -80.5067 48 -80.5067 49 -80.4862 50 -80.4862 51 -80.5067 52 -80.5067 53 -80.4862 54 -80.4862 55 -80.5067 56 -80.5067 57 -80.4862 58 -80.4862 59 -80.5067 60 -80.5067 61 -80.4862 62 -80.4862 63 -80.5067 64 -80.5067 65 -44.8854 66 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9.46415 0.000000 -0.000535 0.550653 10.80818 2.67433 1.91352 0.000000 -0.000097 -0.576304 10.80818 2.67433 6.96842 -0.000000 0.000124 -0.576287 10.80818 6.24008 4.40925 -0.000000 0.000541 0.550654 10.80818 9.80587 9.46415 0.000000 -0.000533 0.550654 9.26415 5.34865 1.91352 -0.000000 -0.000131 -0.576290 9.26415 5.34865 6.96842 -0.000000 0.000127 -0.576289 9.26415 8.91440 4.40925 0.000000 0.000492 0.550636 9.26415 7.13155 9.46415 -0.000000 -0.000535 0.550656 10.80818 8.02298 1.91352 -0.000000 -0.000132 -0.576283 10.80818 8.02298 6.96842 -0.000000 0.000121 -0.576291 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.002758 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -963.91306244 eV energy without entropy= -963.91306244 energy(sigma->0) = -963.91306244 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.1805: real time 0.1807 -------------------------------------------------------------------------------------------------------- stress matrix after NEB project (eV) 0.87663 -0.00000 -0.00000 -0.00000 0.84235 0.00003 0.00000 0.00003 1.32798 FORCES: max atom, RMS 0.576304 0.398838 FORCE total and by dimension 4.512338 0.576304 Stress total and by dimension 1.800435 1.327980 Linear response reoptimize wavefunctions Linear response G [H, r] |phi>, progress : Direction: 1 ----------------------------------------- Iteration 1( 1) --------------------------------------- HAMIL1: cpu time 553.5750: real time 554.2457 LRDIAG: cpu time 5.2619: real time 5.2712 LRDIIS: cpu time 22.8620: real time 22.9078 -------------------------------------------- LOOP: cpu time 581.6990: real time 582.4248 free energy TOTEN = -2840.27427049 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- HAMIL1: cpu time 573.1249: real time 573.8605 LRDIAG: cpu time 5.7510: real time 5.7536 LRDIIS: cpu time 14.1281: real time 14.1571 -------------------------------------------- LOOP: cpu time 593.0041: real time 593.7714 free energy TOTEN = -1860.98635835 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- HAMIL1: cpu time 584.1370: real time 584.9076 LRDIAG: cpu time 3.8579: real time 3.8616 LRDIIS: cpu time 15.1140: real time 15.1443 -------------------------------------------- LOOP: cpu time 603.1088: real time 603.9135 free energy TOTEN = -1864.97560505 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- LRDIAG: cpu time 3.6988: real time 3.7026 LRDIIS: cpu time 15.9488: real time 15.9834 -------------------------------------------- LOOP: cpu time 19.6477: real time 19.6861 free energy TOTEN = -1865.19984374 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- LRDIAG: cpu time 4.5227: real time 4.5266 LRDIIS: cpu time 16.3288: real time 16.3630 -------------------------------------------- LOOP: cpu time 20.8513: real time 20.8896 free energy TOTEN = -1865.20507151 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- LRDIAG: cpu time 4.4913: real time 4.4944 LRDIIS: cpu time 16.1886: real time 16.2289 -------------------------------------------- LOOP: cpu time 20.6798: real time 20.7233 free energy TOTEN = -1865.20294565 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- LRDIAG: cpu time 3.0501: real time 3.0529 LRDIIS: cpu time 17.9667: real time 18.0213 -------------------------------------------- LOOP: cpu time 21.0169: real time 21.0741 free energy TOTEN = -1865.20113126 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- LRDIAG: cpu time 3.7833: real time 3.7852 LRDIIS: cpu time 18.4586: real time 18.4997 -------------------------------------------- LOOP: cpu time 22.2420: real time 22.2850 free energy TOTEN = -1865.20092954 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- LRDIAG: cpu time 3.7040: real time 3.7071 LRDIIS: cpu time 19.3396: real time 19.3820 -------------------------------------------- LOOP: cpu time 23.0436: real time 23.0892 free energy TOTEN = -1865.20067686 eV --------------------------------------------------- ------------------------ aborting loop because EDIFF is reached ---------------------------------------- -------------------------------------------------------------------------------------------------------- Linear response G [H, r] |phi>, progress : Direction: 2 ----------------------------------------- Iteration 2( 1) --------------------------------------- HAMIL1: cpu time 573.4308: real time 574.2351 LRDIAG: cpu time 6.4884: real time 6.4915 LRDIIS: cpu time 24.0477: real time 24.0950 -------------------------------------------- LOOP: cpu time 603.9672: real time 604.8219 free energy TOTEN = -2802.71355162 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- HAMIL1: cpu time 579.2381: real time 579.8889 LRDIAG: cpu time 5.6520: real time 5.6536 LRDIIS: cpu time 14.1276: real time 14.1481 -------------------------------------------- LOOP: cpu time 599.0175: real time 599.6905 free energy TOTEN = -1862.17795947 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- HAMIL1: cpu time 563.9093: real time 564.6042 LRDIAG: cpu time 4.5262: real time 4.5314 LRDIIS: cpu time 15.5479: real time 15.5963 -------------------------------------------- LOOP: cpu time 583.9832: real time 584.7319 free energy TOTEN = -1865.95618830 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- LRDIAG: cpu time 3.7829: real time 3.7877 LRDIIS: cpu time 15.9261: real time 15.9701 -------------------------------------------- LOOP: cpu time 19.7091: real time 19.7580 free energy TOTEN = -1866.09183958 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- LRDIAG: cpu time 3.7405: real time 3.7458 LRDIIS: cpu time 15.9774: real time 16.0129 -------------------------------------------- LOOP: cpu time 19.7178: real time 19.7586 free energy TOTEN = -1866.07430866 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- LRDIAG: cpu time 3.7708: real time 3.7758 LRDIIS: cpu time 16.9021: real time 16.9470 -------------------------------------------- LOOP: cpu time 20.6729: real time 20.7229 free energy TOTEN = -1866.06534995 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 7) --------------------------------------- LRDIAG: cpu time 4.4949: real time 4.5018 LRDIIS: cpu time 18.7653: real time 18.8140 -------------------------------------------- LOOP: cpu time 23.2602: real time 23.3159 free energy TOTEN = -1866.06280289 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 8) --------------------------------------- LRDIAG: cpu time 4.2657: real time 4.2717 LRDIIS: cpu time 17.7982: real time 17.8353 -------------------------------------------- LOOP: cpu time 22.0638: real time 22.1069 free energy TOTEN = -1866.06220101 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 9) --------------------------------------- LRDIAG: cpu time 3.7534: real time 3.7567 LRDIIS: cpu time 19.5678: real time 19.6084 -------------------------------------------- LOOP: cpu time 23.3215: real time 23.3653 free energy TOTEN = -1866.06025996 eV --------------------------------------------------- ------------------------ aborting loop because EDIFF is reached ---------------------------------------- -------------------------------------------------------------------------------------------------------- Linear response G [H, r] |phi>, progress : Direction: 3 ----------------------------------------- Iteration 3( 1) --------------------------------------- HAMIL1: cpu time 576.0800: real time 577.1187 LRDIAG: cpu time 6.0092: real time 6.0231 LRDIIS: cpu time 24.0895: real time 24.1599 -------------------------------------------- LOOP: cpu time 606.1789: real time 607.3019 free energy TOTEN = -2703.60070918 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- HAMIL1: cpu time 585.0944: real time 586.3624 LRDIAG: cpu time 6.2169: real time 6.2256 LRDIIS: cpu time 14.0171: real time 14.0523 -------------------------------------------- LOOP: cpu time 605.3285: real time 606.6403 free energy TOTEN = -1863.04260810 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- HAMIL1: cpu time 589.5331: real time 590.2536 LRDIAG: cpu time 4.0928: real time 4.0920 LRDIIS: cpu time 14.4048: real time 14.4196 -------------------------------------------- LOOP: cpu time 608.0305: real time 608.7650 free energy TOTEN = -1865.64674149 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- LRDIAG: cpu time 3.2373: real time 3.2375 LRDIIS: cpu time 15.0022: real time 15.0138 -------------------------------------------- LOOP: cpu time 18.2396: real time 18.2514 free energy TOTEN = -1865.59729099 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- LRDIAG: cpu time 3.5301: real time 3.5301 LRDIIS: cpu time 16.8063: real time 16.8265 -------------------------------------------- LOOP: cpu time 20.3365: real time 20.3567 free energy TOTEN = -1865.57473613 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 6) --------------------------------------- LRDIAG: cpu time 4.3776: real time 4.3771 LRDIIS: cpu time 16.8423: real time 16.8546 -------------------------------------------- LOOP: cpu time 21.2200: real time 21.2318 free energy TOTEN = -1865.57037719 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 7) --------------------------------------- LRDIAG: cpu time 3.2760: real time 3.2761 LRDIIS: cpu time 16.6879: real time 16.7035 -------------------------------------------- LOOP: cpu time 19.9638: real time 19.9795 free energy TOTEN = -1865.56973808 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 8) --------------------------------------- LRDIAG: cpu time 3.0023: real time 3.0019 LRDIIS: cpu time 18.8269: real time 18.8593 -------------------------------------------- LOOP: cpu time 21.8292: real time 21.8612 free energy TOTEN = -1865.56938624 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 9) --------------------------------------- LRDIAG: cpu time 3.3267: real time 3.3309 LRDIIS: cpu time 18.7836: real time 18.8158 -------------------------------------------- LOOP: cpu time 22.1103: real time 22.1467 free energy TOTEN = -1865.56945831 eV --------------------------------------------------- ------------------------ aborting loop because EDIFF is reached ---------------------------------------- -------------------------------------------------------------------------------------------------------- Linear response to external field (no local field effect), progress : Direction: 1 ----------------------------------------- Iteration 1( 1) --------------------------------------- POT+DIJ: cpu time 5.0377: real time 5.0468 HAMIL1: cpu time 7.6304: real time 7.6470 LRDIAG: cpu time 3.6551: real time 3.6603 LRDIIS: cpu time 15.8793: real time 15.9134 LRDIAG: cpu time 4.7215: real time 4.7281 -------------------------------------------- LOOP: cpu time 36.9242: real time 36.9959 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 = -22.48275496 --------------------------------------------------- free energy TOTEN = -22.48275496 eV energy without entropy = -22.48275496 ----------------------------------------- Iteration 1( 2) --------------------------------------- POT+DIJ: cpu time 3.4034: real time 3.4096 HAMIL1: cpu time 6.6393: real time 6.6536 LRDIAG: cpu time 4.0796: real time 4.0856 LRDIIS: cpu time 14.5375: real time 14.5689 LRDIAG: cpu time 6.1409: real time 6.1487 -------------------------------------------- LOOP: cpu time 34.8011: real time 34.8667 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 = -23.07716579 --------------------------------------------------- free energy TOTEN = -23.07716579 eV energy without entropy = -23.07716579 ----------------------------------------- Iteration 1( 3) --------------------------------------- POT+DIJ: cpu time 4.9010: real time 4.9087 HAMIL1: cpu time 7.2973: real time 7.3163 LRDIAG: cpu time 3.6432: real time 3.6485 LRDIIS: cpu time 14.6195: real time 14.6489 LRDIAG: cpu time 3.2764: real time 3.2791 -------------------------------------------- LOOP: cpu time 33.7376: real time 33.8016 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 = -23.08635694 --------------------------------------------------- free energy TOTEN = -23.08635694 eV energy without entropy = -23.08635694 ----------------------------------------- Iteration 1( 4) --------------------------------------- POT+DIJ: cpu time 4.0943: real time 4.1008 HAMIL1: cpu time 6.6946: real time 6.7132 LRDIAG: cpu time 3.2485: real time 3.2522 LRDIIS: cpu time 14.6552: real time 14.6871 LRDIAG: cpu time 3.5780: real time 3.5825 -------------------------------------------- LOOP: cpu time 32.2710: real time 32.3361 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 = -23.08675492 --------------------------------------------------- free energy TOTEN = -23.08675492 eV energy without entropy = -23.08675492 ----------------------------------------- Iteration 1( 5) --------------------------------------- POT+DIJ: cpu time 5.5938: real time 5.6006 HAMIL1: cpu time 7.8711: real time 7.8885 LRDIAG: cpu time 4.2985: real time 4.3059 LRDIIS: cpu time 14.3571: real time 14.3932 LRDIAG: cpu time 3.2184: real time 3.2216 -------------------------------------------- LOOP: cpu time 35.3392: real time 35.4100 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 = -23.08678365 --------------------------------------------------- free energy TOTEN = -23.08678365 eV energy without entropy = -23.08678365 ----------------------------------------- Iteration 1( 6) --------------------------------------- POT+DIJ: cpu time 4.0754: real time 4.0849 HAMIL1: cpu time 6.7346: real time 6.7496 LRDIAG: cpu time 3.6311: real time 3.6357 LRDIIS: cpu time 15.5976: real time 15.6364 LRDIAG: cpu time 3.9261: real time 3.9312 -------------------------------------------- LOOP: cpu time 33.9651: real time 34.0382 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 = -23.08678552 --------------------------------------------------- free energy TOTEN = -23.08678552 eV energy without entropy = -23.08678552 ----------------------------------------- Iteration 1( 7) --------------------------------------- POT+DIJ: cpu time 4.1230: real time 4.1318 HAMIL1: cpu time 6.5641: real time 6.5786 LRDIAG: cpu time 2.7960: real time 2.7988 LRDIIS: cpu time 15.8552: real time 15.8862 LRDIAG: cpu time 4.3285: real time 4.3331 -------------------------------------------- LOOP: cpu time 33.6670: real time 33.7288 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 = -23.08678756 --------------------------------------------------- free energy TOTEN = -23.08678756 eV energy without entropy = -23.08678756 ----------------------------------------- Iteration 1( 8) --------------------------------------- POT+DIJ: cpu time 4.3874: real time 4.3945 HAMIL1: cpu time 7.6182: real time 7.6317 LRDIAG: cpu time 2.8230: real time 2.8276 LRDIIS: cpu time 16.1213: real time 16.1651 LRDIAG: cpu time 3.5383: real time 3.5441 -------------------------------------------- LOOP: cpu time 34.4883: real time 34.5632 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.00000000 -V(xc)+E(xc) XCENC = -0.00000000 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -23.08678837 --------------------------------------------------- free energy TOTEN = -23.08678837 eV energy without entropy = -23.08678837 ----------------------------------------- Iteration 1( 9) --------------------------------------- POT+DIJ: cpu time 4.4515: real time 4.4606 HAMIL1: cpu time 7.0569: real time 7.0713 LRDIAG: cpu time 2.9071: real time 2.9113 LRDIIS: cpu time 16.7375: real time 16.7844 LRDIAG: cpu time 3.6747: real time 3.6799 -------------------------------------------- LOOP: cpu time 34.8279: real time 34.9077 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 = -23.08678862 --------------------------------------------------- free energy TOTEN = -23.08678862 eV energy without entropy = -23.08678862 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 1 : 46.174 0.000 -0.000 dielectric tensor component 1 : 7.255 0.000 -0.000 -------------------------------------------------------------------------------------------------------- Linear response to external field (no local field effect), progress : Direction: 2 ----------------------------------------- Iteration 2( 1) --------------------------------------- POT+DIJ: cpu time 4.0855: real time 4.0932 HAMIL1: cpu time 6.8151: real time 6.8304 LRDIAG: cpu time 3.6744: real time 3.6798 LRDIIS: cpu time 17.0843: real time 17.1357 LRDIAG: cpu time 5.6288: real time 5.6411 -------------------------------------------- LOOP: cpu time 37.2882: real time 37.3804 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 = -22.47565077 --------------------------------------------------- free energy TOTEN = -22.47565077 eV energy without entropy = -22.47565077 ----------------------------------------- Iteration 2( 2) --------------------------------------- POT+DIJ: cpu time 4.8918: real time 4.9027 HAMIL1: cpu time 7.7864: real time 7.8071 LRDIAG: cpu time 4.7269: real time 4.7370 LRDIIS: cpu time 15.6605: real time 15.7038 LRDIAG: cpu time 5.5970: real time 5.6082 -------------------------------------------- LOOP: cpu time 38.6630: real time 38.7593 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 = -23.06314676 --------------------------------------------------- free energy TOTEN = -23.06314676 eV energy without entropy = -23.06314676 ----------------------------------------- Iteration 2( 3) --------------------------------------- POT+DIJ: cpu time 4.6570: real time 4.6676 HAMIL1: cpu time 7.7230: real time 7.7434 LRDIAG: cpu time 4.4332: real time 4.4413 LRDIIS: cpu time 15.8090: real time 15.8551 LRDIAG: cpu time 4.0612: real time 4.0686 -------------------------------------------- LOOP: cpu time 36.6836: real time 36.7763 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 = -23.07227099 --------------------------------------------------- free energy TOTEN = -23.07227099 eV energy without entropy = -23.07227099 ----------------------------------------- Iteration 2( 4) --------------------------------------- POT+DIJ: cpu time 5.0538: real time 5.0657 HAMIL1: cpu time 7.7517: real time 7.7735 LRDIAG: cpu time 4.1921: real time 4.2014 LRDIIS: cpu time 14.7052: real time 14.7513 LRDIAG: cpu time 3.8165: real time 3.8234 -------------------------------------------- LOOP: cpu time 35.5195: real time 35.6155 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 = -23.07267018 --------------------------------------------------- free energy TOTEN = -23.07267018 eV energy without entropy = -23.07267018 ----------------------------------------- Iteration 2( 5) --------------------------------------- POT+DIJ: cpu time 5.0224: real time 5.0317 HAMIL1: cpu time 7.6197: real time 7.6360 LRDIAG: cpu time 4.4731: real time 4.4795 LRDIIS: cpu time 16.4541: real time 16.5033 LRDIAG: cpu time 4.0594: real time 4.0663 -------------------------------------------- LOOP: cpu time 37.6290: real time 37.7170 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 = -23.07269791 --------------------------------------------------- free energy TOTEN = -23.07269791 eV energy without entropy = -23.07269791 ----------------------------------------- Iteration 2( 6) --------------------------------------- POT+DIJ: cpu time 4.8561: real time 4.8675 HAMIL1: cpu time 6.9516: real time 6.9722 LRDIAG: cpu time 4.1954: real time 4.2047 LRDIIS: cpu time 16.8261: real time 16.8772 LRDIAG: cpu time 3.2573: real time 3.2632 -------------------------------------------- LOOP: cpu time 36.0868: real time 36.1851 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 = -23.07269982 --------------------------------------------------- free energy TOTEN = -23.07269982 eV energy without entropy = -23.07269982 ----------------------------------------- Iteration 2( 7) --------------------------------------- POT+DIJ: cpu time 5.0048: real time 5.0179 HAMIL1: cpu time 7.7806: real time 7.7958 LRDIAG: cpu time 4.4554: real time 4.4630 LRDIIS: cpu time 17.2999: real time 17.3447 LRDIAG: cpu time 3.8236: real time 3.8297 -------------------------------------------- LOOP: cpu time 38.3646: real time 38.4514 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 = -23.07270057 --------------------------------------------------- free energy TOTEN = -23.07270057 eV energy without entropy = -23.07270057 ----------------------------------------- Iteration 2( 8) --------------------------------------- POT+DIJ: cpu time 4.6371: real time 4.6454 HAMIL1: cpu time 7.4740: real time 7.4938 LRDIAG: cpu time 4.2098: real time 4.2180 LRDIIS: cpu time 17.1108: real time 17.1560 LRDIAG: cpu time 4.1483: real time 4.1520 -------------------------------------------- LOOP: cpu time 37.5805: real time 37.6656 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 = -23.07270093 --------------------------------------------------- free energy TOTEN = -23.07270093 eV energy without entropy = -23.07270093 ----------------------------------------- Iteration 2( 9) --------------------------------------- POT+DIJ: cpu time 5.1431: real time 5.1486 HAMIL1: cpu time 7.0489: real time 7.0605 LRDIAG: cpu time 4.6131: real time 4.6159 LRDIIS: cpu time 17.4039: real time 17.4436 LRDIAG: cpu time 3.8509: real time 3.8560 -------------------------------------------- LOOP: cpu time 38.0603: real time 38.1252 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 = -23.07270118 --------------------------------------------------- free energy TOTEN = -23.07270118 eV energy without entropy = -23.07270118 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 2 : 0.000 46.145 -0.001 dielectric tensor component 2 : 0.000 7.251 -0.000 -------------------------------------------------------------------------------------------------------- Linear response to external field (no local field effect), progress : Direction: 3 ----------------------------------------- Iteration 3( 1) --------------------------------------- POT+DIJ: cpu time 4.6784: real time 4.6845 HAMIL1: cpu time 7.8739: real time 7.8875 LRDIAG: cpu time 4.4527: real time 4.4569 LRDIIS: cpu time 17.4770: real time 17.5160 LRDIAG: cpu time 5.9550: real time 5.9612 -------------------------------------------- LOOP: cpu time 40.4375: real time 40.5066 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 = -23.48365416 --------------------------------------------------- free energy TOTEN = -23.48365416 eV energy without entropy = -23.48365416 ----------------------------------------- Iteration 3( 2) --------------------------------------- POT+DIJ: cpu time 4.9020: real time 4.9102 HAMIL1: cpu time 6.5806: real time 6.5946 LRDIAG: cpu time 4.1879: real time 4.1925 LRDIIS: cpu time 15.4314: real time 15.4711 LRDIAG: cpu time 3.7547: real time 3.7580 -------------------------------------------- LOOP: cpu time 34.8566: real time 34.9266 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 = -24.21162657 --------------------------------------------------- free energy TOTEN = -24.21162657 eV energy without entropy = -24.21162657 ----------------------------------------- Iteration 3( 3) --------------------------------------- POT+DIJ: cpu time 2.3716: real time 2.3741 HAMIL1: cpu time 4.9359: real time 4.9410 LRDIAG: cpu time 2.1579: real time 2.1595 LRDIIS: cpu time 12.1490: real time 12.1628 LRDIAG: cpu time 1.9720: real time 1.9734 -------------------------------------------- LOOP: cpu time 23.5865: real time 23.6108 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 = -24.22247154 --------------------------------------------------- free energy TOTEN = -24.22247154 eV energy without entropy = -24.22247154 ----------------------------------------- Iteration 3( 4) --------------------------------------- POT+DIJ: cpu time 2.3531: real time 2.3555 HAMIL1: cpu time 4.9025: real time 4.9087 LRDIAG: cpu time 2.1151: real time 2.1171 LRDIIS: cpu time 12.4721: real time 12.4878 LRDIAG: cpu time 2.0058: real time 2.0075 -------------------------------------------- LOOP: cpu time 23.8488: real time 23.8767 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 = -24.22288019 --------------------------------------------------- free energy TOTEN = -24.22288019 eV energy without entropy = -24.22288019 ----------------------------------------- Iteration 3( 5) --------------------------------------- POT+DIJ: cpu time 2.4277: real time 2.4304 HAMIL1: cpu time 4.9221: real time 4.9271 LRDIAG: cpu time 2.1161: real time 2.1177 LRDIIS: cpu time 12.5835: real time 12.5979 LRDIAG: cpu time 1.9597: real time 1.9613 -------------------------------------------- LOOP: cpu time 24.0093: real time 24.0344 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 = -24.22290545 --------------------------------------------------- free energy TOTEN = -24.22290545 eV energy without entropy = -24.22290545 ----------------------------------------- Iteration 3( 6) --------------------------------------- POT+DIJ: cpu time 2.4311: real time 2.4338 HAMIL1: cpu time 4.9405: real time 4.9463 LRDIAG: cpu time 2.1614: real time 2.1634 LRDIIS: cpu time 13.1578: real time 13.1758 LRDIAG: cpu time 1.9574: real time 1.9590 -------------------------------------------- LOOP: cpu time 24.6483: real time 24.6784 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 = -24.22290922 --------------------------------------------------- free energy TOTEN = -24.22290922 eV energy without entropy = -24.22290922 ----------------------------------------- Iteration 3( 7) --------------------------------------- POT+DIJ: cpu time 2.3867: real time 2.3894 HAMIL1: cpu time 4.9025: real time 4.9075 LRDIAG: cpu time 2.1175: real time 2.1193 LRDIIS: cpu time 13.4578: real time 13.4746 LRDIAG: cpu time 1.9973: real time 1.9989 -------------------------------------------- LOOP: cpu time 24.8618: real time 24.8898 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 = -24.22291064 --------------------------------------------------- free energy TOTEN = -24.22291064 eV energy without entropy = -24.22291064 ----------------------------------------- Iteration 3( 8) --------------------------------------- POT+DIJ: cpu time 2.4159: real time 2.4184 HAMIL1: cpu time 4.9301: real time 4.9356 LRDIAG: cpu time 2.1191: real time 2.1209 LRDIIS: cpu time 13.3598: real time 13.3757 LRDIAG: cpu time 1.9616: real time 1.9631 -------------------------------------------- LOOP: cpu time 24.7867: real time 24.8139 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 = -24.22291163 --------------------------------------------------- free energy TOTEN = -24.22291163 eV energy without entropy = -24.22291163 ----------------------------------------- Iteration 3( 9) --------------------------------------- POT+DIJ: cpu time 2.4264: real time 2.4293 HAMIL1: cpu time 4.9529: real time 4.9600 LRDIAG: cpu time 2.1656: real time 2.1675 LRDIIS: cpu time 13.5337: real time 13.5548 LRDIAG: cpu time 1.9616: real time 1.9632 -------------------------------------------- LOOP: cpu time 25.0403: real time 25.0749 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 = -24.22291191 --------------------------------------------------- free energy TOTEN = -24.22291191 eV energy without entropy = -24.22291191 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.001 48.443 dielectric tensor component 3 : -0.000 -0.000 7.562 -------------------------------------------------------------------------------------------------------- HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects) ------------------------------------------------------ 7.254587 0.000031 -0.000018 0.000025 7.250660 -0.000098 -0.000020 -0.000074 7.562024 ------------------------------------------------------ -------------------------------------------------------------------------------------------------------- Linear response to external field, progress : Direction: 1 ----------------------------------------- Iteration 1( 1) --------------------------------------- POT+DIJ: cpu time 2.3814: real time 2.3840 HAMIL1: cpu time 5.0745: real time 5.0798 LRDIAG: cpu time 2.1662: real time 2.1683 LRDIIS: cpu time 14.0635: real time 14.0806 LRDIAG: cpu time 2.8206: real time 2.8230 -------------------------------------------- LOOP: cpu time 26.5063: real time 26.5358 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 = -22.48275496 --------------------------------------------------- free energy TOTEN = -22.48275496 eV energy without entropy = -22.48275496 ----------------------------------------- Iteration 1( 2) --------------------------------------- POT+DIJ: cpu time 2.3634: real time 2.3659 HAMIL1: cpu time 4.8976: real time 4.9051 LRDIAG: cpu time 2.1109: real time 2.1125 LRDIIS: cpu time 11.9847: real time 11.9993 LRDIAG: cpu time 2.8194: real time 2.8219 MIXING: cpu time 0.0282: real time 0.0282 -------------------------------------------- LOOP: cpu time 25.6494: real time 25.6793 Broyden mixing: rms(total) = 0.69595E+00 rms(broyden)= 0.69584E+00 rms(prec ) = 0.82057E+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 = -23.07716579 --------------------------------------------------- free energy TOTEN = -23.07716579 eV energy without entropy = -23.07716579 ----------------------------------------- Iteration 1( 3) --------------------------------------- POT+DIJ: cpu time 2.3731: real time 2.3757 HAMIL1: cpu time 4.9412: real time 4.9465 LRDIAG: cpu time 2.1708: real time 2.1726 LRDIIS: cpu time 12.2545: real time 12.2728 LRDIAG: cpu time 1.9714: real time 1.9728 MIXING: cpu time 0.0282: real time 0.0282 -------------------------------------------- LOOP: cpu time 25.1640: real time 25.1944 Broyden mixing: rms(total) = 0.41089E+00 rms(broyden)= 0.41089E+00 rms(prec ) = 0.47820E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3580 2.3580 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.43903346 -V(xc)+E(xc) XCENC = 0.25249265 PAW double counting = 1.95058550 -1.94843044 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.24036310 --------------------------------------------------- free energy TOTEN = -22.42474885 eV energy without entropy = -22.42474885 ----------------------------------------- Iteration 1( 4) --------------------------------------- POT+DIJ: cpu time 2.2958: real time 2.2981 HAMIL1: cpu time 4.9823: real time 4.9876 LRDIAG: cpu time 2.1528: real time 2.1544 LRDIIS: cpu time 12.2686: real time 12.2814 LRDIAG: cpu time 1.9560: real time 1.9573 MIXING: cpu time 0.0287: real time 0.0287 -------------------------------------------- LOOP: cpu time 25.0967: real time 25.1211 Broyden mixing: rms(total) = 0.64169E-01 rms(broyden)= 0.64167E-01 rms(prec ) = 0.72901E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.2194 2.0632 2.3757 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.33208993 -V(xc)+E(xc) XCENC = 1.41696594 PAW double counting = 10.43504157 -10.42174523 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.43101272 --------------------------------------------------- free energy TOTEN = -22.33284036 eV energy without entropy = -22.33284036 ----------------------------------------- Iteration 1( 5) --------------------------------------- POT+DIJ: cpu time 2.2849: real time 2.2871 HAMIL1: cpu time 4.8957: real time 4.9006 LRDIAG: cpu time 2.1076: real time 2.1091 LRDIIS: cpu time 12.3302: real time 12.3445 LRDIAG: cpu time 2.1632: real time 2.1654 MIXING: cpu time 0.0300: real time 0.0301 -------------------------------------------- LOOP: cpu time 25.4095: real time 25.4356 Broyden mixing: rms(total) = 0.76485E-02 rms(broyden)= 0.76475E-02 rms(prec ) = 0.83607E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0212 1.5015 2.4724 2.0898 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.40749187 -V(xc)+E(xc) XCENC = 1.54804269 PAW double counting = 10.34649763 -10.33103610 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52486064 --------------------------------------------------- free energy TOTEN = -22.36884830 eV energy without entropy = -22.36884830 ----------------------------------------- Iteration 1( 6) --------------------------------------- POT+DIJ: cpu time 2.3068: real time 2.3090 HAMIL1: cpu time 4.9139: real time 4.9183 LRDIAG: cpu time 2.2725: real time 2.2742 LRDIIS: cpu time 12.8363: real time 12.8506 LRDIAG: cpu time 1.9829: real time 1.9845 MIXING: cpu time 0.0295: real time 0.0296 -------------------------------------------- LOOP: cpu time 25.7708: real time 25.7961 Broyden mixing: rms(total) = 0.37163E-02 rms(broyden)= 0.37160E-02 rms(prec ) = 0.39893E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1184 1.0568 3.0475 1.8662 2.5029 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42064693 -V(xc)+E(xc) XCENC = 1.56203930 PAW double counting = 10.14526052 -10.12983945 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53074977 --------------------------------------------------- free energy TOTEN = -22.37393634 eV energy without entropy = -22.37393634 ----------------------------------------- Iteration 1( 7) --------------------------------------- POT+DIJ: cpu time 2.3054: real time 2.3086 HAMIL1: cpu time 4.9129: real time 4.9185 LRDIAG: cpu time 2.1354: real time 2.1370 LRDIIS: cpu time 12.6271: real time 12.6407 LRDIAG: cpu time 2.1895: real time 2.1911 MIXING: cpu time 0.0293: real time 0.0293 -------------------------------------------- LOOP: cpu time 25.6418: real time 25.6685 Broyden mixing: rms(total) = 0.76663E-03 rms(broyden)= 0.76651E-03 rms(prec ) = 0.90164E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8671 2.8451 2.4386 1.9714 1.1588 0.9217 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42392128 -V(xc)+E(xc) XCENC = 1.56845342 PAW double counting = 9.94370154 -9.92837404 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53724834 --------------------------------------------------- free energy TOTEN = -22.37738870 eV energy without entropy = -22.37738870 ----------------------------------------- Iteration 1( 8) --------------------------------------- POT+DIJ: cpu time 2.3431: real time 2.3454 HAMIL1: cpu time 5.0674: real time 5.0722 LRDIAG: cpu time 2.1422: real time 2.1437 LRDIIS: cpu time 12.9111: real time 12.9256 LRDIAG: cpu time 1.9795: real time 1.9812 MIXING: cpu time 0.0305: real time 0.0305 -------------------------------------------- LOOP: cpu time 25.9080: real time 25.9342 Broyden mixing: rms(total) = 0.20240E-03 rms(broyden)= 0.20236E-03 rms(prec ) = 0.23658E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8903 2.9064 2.4528 2.0159 2.0159 0.9755 0.9755 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42655996 -V(xc)+E(xc) XCENC = 1.56913895 PAW double counting = 9.96910589 -9.95376990 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53514274 --------------------------------------------------- free energy TOTEN = -22.37722777 eV energy without entropy = -22.37722777 ----------------------------------------- Iteration 1( 9) --------------------------------------- POT+DIJ: cpu time 2.3429: real time 2.3454 HAMIL1: cpu time 4.9337: real time 4.9392 LRDIAG: cpu time 2.1466: real time 2.1484 LRDIIS: cpu time 13.2586: real time 13.2735 LRDIAG: cpu time 2.0093: real time 2.0105 MIXING: cpu time 0.0327: real time 0.0328 -------------------------------------------- LOOP: cpu time 26.3643: real time 26.3911 Broyden mixing: rms(total) = 0.40207E-04 rms(broyden)= 0.40196E-04 rms(prec ) = 0.45239E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8258 2.8878 2.5043 2.3160 1.9141 1.2121 1.0163 0.9300 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42614427 -V(xc)+E(xc) XCENC = 1.56910829 PAW double counting = 9.97133891 -9.95599291 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53559909 --------------------------------------------------- free energy TOTEN = -22.37728908 eV energy without entropy = -22.37728908 ----------------------------------------- Iteration 1( 10) --------------------------------------- POT+DIJ: cpu time 2.4535: real time 2.4558 HAMIL1: cpu time 5.0823: real time 5.0879 LRDIAG: cpu time 2.1721: real time 2.1739 LRDIIS: cpu time 14.0437: real time 14.0597 LRDIAG: cpu time 2.1129: real time 2.1145 MIXING: cpu time 0.0330: real time 0.0330 -------------------------------------------- LOOP: cpu time 27.3684: real time 27.3969 Broyden mixing: rms(total) = 0.19251E-04 rms(broyden)= 0.19250E-04 rms(prec ) = 0.20742E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8805 2.9421 2.7058 2.4559 2.1485 1.8757 1.0090 0.9536 0.9536 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42614105 -V(xc)+E(xc) XCENC = 1.56908507 PAW double counting = 9.97131859 -9.95597326 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53558306 --------------------------------------------------- free energy TOTEN = -22.37729371 eV energy without entropy = -22.37729371 ----------------------------------------- Iteration 1( 11) --------------------------------------- POT+DIJ: cpu time 2.3536: real time 2.3562 HAMIL1: cpu time 4.9326: real time 4.9370 LRDIAG: cpu time 2.1357: real time 2.1373 LRDIIS: cpu time 14.5029: real time 14.5208 LRDIAG: cpu time 2.0641: real time 2.0657 MIXING: cpu time 0.0343: real time 0.0343 -------------------------------------------- LOOP: cpu time 27.5780: real time 27.6073 Broyden mixing: rms(total) = 0.57953E-05 rms(broyden)= 0.57948E-05 rms(prec ) = 0.69887E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7870 2.9252 2.7429 2.4489 2.1418 1.9142 1.0442 1.0442 0.9474 0.8742 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42612641 -V(xc)+E(xc) XCENC = 1.56909107 PAW double counting = 9.97238901 -9.95704247 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53560751 --------------------------------------------------- free energy TOTEN = -22.37729632 eV energy without entropy = -22.37729632 ----------------------------------------- Iteration 1( 12) --------------------------------------- POT+DIJ: cpu time 2.4643: real time 2.4666 HAMIL1: cpu time 4.9885: real time 4.9947 LRDIAG: cpu time 2.2910: real time 2.2930 LRDIIS: cpu time 15.2806: real time 15.2994 LRDIAG: cpu time 1.9962: real time 1.9980 MIXING: cpu time 0.0339: real time 0.0339 -------------------------------------------- LOOP: cpu time 28.5090: real time 28.5415 Broyden mixing: rms(total) = 0.12693E-05 rms(broyden)= 0.12690E-05 rms(prec ) = 0.14306E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7358 2.9336 2.7240 2.4500 2.1577 1.9048 1.3598 1.0705 0.9387 0.9387 0.8800 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42613360 -V(xc)+E(xc) XCENC = 1.56909115 PAW double counting = 9.97233530 -9.95698897 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53560009 --------------------------------------------------- free energy TOTEN = -22.37729621 eV energy without entropy = -22.37729621 ----------------------------------------- Iteration 1( 13) --------------------------------------- POT+DIJ: cpu time 2.3555: real time 2.3579 HAMIL1: cpu time 4.9248: real time 4.9301 LRDIAG: cpu time 2.1495: real time 2.1514 LRDIIS: cpu time 15.6340: real time 15.6540 LRDIAG: cpu time 2.0312: real time 2.0328 MIXING: cpu time 0.0280: real time 0.0280 -------------------------------------------- LOOP: cpu time 28.7547: real time 28.7876 Broyden mixing: rms(total) = 0.85300E-06 rms(broyden)= 0.85289E-06 rms(prec ) = 0.98391E-06 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6983 2.9471 2.7392 2.4510 2.1978 1.8536 1.8536 1.0638 0.9665 0.9665 0.9200 0.7221 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42613513 -V(xc)+E(xc) XCENC = 1.56909177 PAW double counting = 9.97233327 -9.95698696 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53559920 --------------------------------------------------- free energy TOTEN = -22.37729625 eV energy without entropy = -22.37729625 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 1 : 44.357 0.000 -0.000 dielectric tensor component 1 : 7.009 0.000 -0.000 -------------------------------------------------------------------------------------------------------- FORLOC: cpu time 0.0146: real time 0.0147 FORNL : cpu time 5.6740: real time 5.6794 STRESS: cpu time 11.3846: real time 11.3965 FORCOR: cpu time 0.0336: real time 0.0336 OFIELD: cpu time 0.0028: real time 0.0028 FORLOC: cpu time 0.0134: real time 0.0134 FORNL : cpu time 5.6751: real time 5.6797 STRESS: cpu time 11.3259: real time 11.3390 FORCOR: cpu time 0.0334: real time 0.0335 OFIELD: cpu time 0.0026: real time 0.0026 FORNLD: cpu time 519.8881: real time 520.3964 PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst) ----------------------------------------------------------------------------- -0.00122 0.00016 48.57087 ( -0.00002 0.00000 1.90976) 0.00021 0.00069 -0.00028 ( 0.00000 -0.00002 0.00000) 48.57098 -0.00024 0.00066 ( 1.90976 0.00000 -0.00002) PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2) ----------------------------------------------------------------------------- -0.00001 0.00000 0.58254 0.00000 0.00001 -0.00000 0.58254 -0.00000 0.00001 POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic) ----------------------------------------------------------------------------------------- 1.54402 0.89144 2.52587 2.67875 -0.00001 0.00002 ( 0.21294 4.00000) 1.54402 4.45721 7.58077 2.67877 -0.00002 -0.00002 ( 0.21294 4.00000) 0.00000 10.69729 10.10813 2.67011 0.00002 0.00002 ( 0.21268 4.00000) 0.00000 0.00001 5.05323 2.67010 -0.00000 0.00004 ( 0.21268 4.00000) 0.00000 3.56576 2.52587 2.67875 0.00001 0.00005 ( 0.21294 4.00000) 0.00000 1.78289 7.58077 2.67879 -0.00001 -0.00002 ( 0.21294 4.00000) 1.54402 2.67431 10.10813 2.67012 0.00001 -0.00001 ( 0.21268 4.00000) 1.54402 2.67434 5.05323 2.67011 -0.00000 -0.00000 ( 0.21268 4.00000) 1.54402 6.24009 2.52587 2.67879 -0.00002 0.00002 ( 0.21294 4.00000) 1.54402 9.80586 7.58077 2.67882 0.00001 -0.00003 ( 0.21294 4.00000) 0.00000 5.34864 10.10813 2.67011 0.00000 0.00002 ( 0.21268 4.00000) 0.00000 5.34866 5.05323 2.67008 0.00000 0.00001 ( 0.21268 4.00000) 0.00000 8.91441 2.52587 2.67875 -0.00001 0.00002 ( 0.21294 4.00000) 0.00000 7.13154 7.58077 2.67876 -0.00001 -0.00003 ( 0.21294 4.00000) 1.54402 8.02296 10.10813 2.67009 -0.00003 -0.00000 ( 0.21268 4.00000) 1.54402 8.02299 5.05323 2.67013 -0.00002 0.00003 ( 0.21268 4.00000) 4.63208 0.89144 2.52587 2.67875 -0.00002 0.00005 ( 0.21294 4.00000) 4.63208 4.45721 7.58077 2.67877 -0.00000 -0.00000 ( 0.21294 4.00000) 3.08805 10.69729 10.10813 2.67012 0.00002 -0.00001 ( 0.21268 4.00000) 3.08805 0.00001 5.05323 2.67016 0.00000 0.00003 ( 0.21268 4.00000) 3.08805 3.56576 2.52587 2.67875 0.00006 0.00003 ( 0.21294 4.00000) 3.08805 1.78289 7.58077 2.67881 -0.00003 -0.00000 ( 0.21294 4.00000) 4.63208 2.67431 10.10813 2.67009 0.00003 0.00001 ( 0.21268 4.00000) 4.63208 2.67434 5.05323 2.67012 0.00001 -0.00000 ( 0.21268 4.00000) 4.63208 6.24009 2.52587 2.67875 -0.00005 0.00001 ( 0.21294 4.00000) 4.63208 9.80586 7.58077 2.67880 0.00001 -0.00001 ( 0.21294 4.00000) 3.08805 5.34864 10.10813 2.67006 0.00005 0.00003 ( 0.21268 4.00000) 3.08805 5.34866 5.05323 2.67011 -0.00004 -0.00002 ( 0.21268 4.00000) 3.08805 8.91441 2.52587 2.67874 -0.00002 0.00000 ( 0.21294 4.00000) 3.08805 7.13154 7.58077 2.67872 -0.00000 -0.00001 ( 0.21294 4.00000) 4.63208 8.02296 10.10813 2.67006 -0.00001 -0.00000 ( 0.21268 4.00000) 4.63208 8.02299 5.05323 2.67009 0.00001 0.00000 ( 0.21268 4.00000) 7.72012 0.89144 2.52587 2.67875 0.00001 0.00002 ( 0.21294 4.00000) 7.72012 4.45721 7.58077 2.67874 0.00001 -0.00000 ( 0.21294 4.00000) 6.17610 10.69729 10.10813 2.67013 0.00000 0.00002 ( 0.21268 4.00000) 6.17610 0.00001 5.05323 2.67007 0.00003 0.00003 ( 0.21268 4.00000) 6.17610 3.56576 2.52587 2.67874 -0.00001 0.00002 ( 0.21294 4.00000) 6.17610 1.78289 7.58077 2.67882 -0.00001 -0.00005 ( 0.21294 4.00000) 7.72012 2.67431 10.10813 2.67013 -0.00004 0.00001 ( 0.21268 4.00000) 7.72012 2.67434 5.05323 2.67009 -0.00002 0.00002 ( 0.21268 4.00000) 7.72012 6.24009 2.52587 2.67875 -0.00005 0.00003 ( 0.21294 4.00000) 7.72012 9.80586 7.58077 2.67878 -0.00002 0.00002 ( 0.21294 4.00000) 6.17610 5.34864 10.10813 2.67007 0.00001 0.00000 ( 0.21268 4.00000) 6.17610 5.34866 5.05323 2.67007 0.00001 0.00000 ( 0.21268 4.00000) 6.17610 8.91441 2.52587 2.67873 -0.00002 0.00003 ( 0.21294 4.00000) 6.17610 7.13154 7.58077 2.67876 0.00001 0.00000 ( 0.21294 4.00000) 7.72012 8.02296 10.10813 2.67007 -0.00001 0.00000 ( 0.21268 4.00000) 7.72012 8.02299 5.05323 2.67012 0.00001 0.00001 ( 0.21268 4.00000) 10.80818 0.89144 2.52587 2.67875 -0.00002 -0.00001 ( 0.21294 4.00000) 10.80818 4.45721 7.58077 2.67875 -0.00002 -0.00002 ( 0.21294 4.00000) 9.26415 10.69729 10.10813 2.67013 0.00007 -0.00003 ( 0.21268 4.00000) 9.26415 0.00001 5.05323 2.67012 -0.00002 0.00001 ( 0.21268 4.00000) 9.26415 3.56576 2.52587 2.67871 -0.00000 0.00004 ( 0.21294 4.00000) 9.26415 1.78289 7.58077 2.67880 -0.00003 0.00001 ( 0.21294 4.00000) 10.80818 2.67431 10.10813 2.67007 -0.00002 0.00002 ( 0.21268 4.00000) 10.80818 2.67434 5.05323 2.67010 0.00001 0.00003 ( 0.21268 4.00000) 10.80818 6.24009 2.52587 2.67874 -0.00001 0.00002 ( 0.21294 4.00000) 10.80818 9.80586 7.58077 2.67879 0.00000 -0.00002 ( 0.21294 4.00000) 9.26415 5.34864 10.10813 2.67009 0.00003 -0.00001 ( 0.21268 4.00000) 9.26415 5.34866 5.05323 2.67011 -0.00000 0.00001 ( 0.21268 4.00000) 9.26415 8.91441 2.52587 2.67874 0.00002 0.00003 ( 0.21294 4.00000) 9.26415 7.13154 7.58077 2.67875 0.00000 -0.00003 ( 0.21294 4.00000) 10.80818 8.02296 10.10813 2.67007 -0.00000 0.00002 ( 0.21268 4.00000) 10.80818 8.02299 5.05323 2.67009 -0.00001 -0.00003 ( 0.21268 4.00000) 1.54402 0.89143 4.40925 -2.69202 0.00010 -0.00001 ( -0.08966 4.00000) 1.54402 4.45722 9.46415 -2.69216 -0.00000 0.00002 ( -0.08966 4.00000) 0.00000 0.00000 1.91352 -2.65424 -0.00007 0.00002 ( -0.08965 4.00000) 0.00000 10.69730 6.96842 -2.65411 -0.00002 0.00001 ( -0.08965 4.00000) 0.00000 3.56575 4.40925 -2.69209 -0.00004 -0.00001 ( -0.08966 4.00000) 0.00000 1.78290 9.46415 -2.69211 -0.00004 -0.00001 ( -0.08966 4.00000) 1.54402 2.67433 1.91352 -2.65419 -0.00005 0.00005 ( -0.08965 4.00000) 1.54402 2.67433 6.96842 -2.65402 -0.00001 -0.00005 ( -0.08965 4.00000) 1.54402 6.24008 4.40925 -2.69203 -0.00002 0.00002 ( -0.08966 4.00000) 1.54402 9.80587 9.46415 -2.69203 -0.00003 0.00001 ( -0.08966 4.00000) 0.00000 5.34865 1.91352 -2.65419 -0.00003 0.00002 ( -0.08965 4.00000) 0.00000 5.34865 6.96842 -2.65400 -0.00000 0.00004 ( -0.08965 4.00000) 0.00000 8.91440 4.40925 -2.69196 -0.00009 0.00004 ( -0.08966 4.00000) 0.00000 7.13155 9.46415 -2.69205 0.00005 0.00006 ( -0.08966 4.00000) 1.54402 8.02298 1.91352 -2.65413 -0.00005 0.00010 ( -0.08965 4.00000) 1.54402 8.02298 6.96842 -2.65401 0.00000 -0.00002 ( -0.08965 4.00000) 4.63208 0.89143 4.40925 -2.69200 -0.00003 0.00001 ( -0.08966 4.00000) 4.63208 4.45722 9.46415 -2.69208 -0.00002 0.00001 ( -0.08966 4.00000) 3.08805 0.00000 1.91352 -2.65429 -0.00003 -0.00001 ( -0.08965 4.00000) 3.08805 10.69730 6.96842 -2.65407 -0.00001 0.00003 ( -0.08965 4.00000) 3.08805 3.56575 4.40925 -2.69206 -0.00001 0.00003 ( -0.08966 4.00000) 3.08805 1.78290 9.46415 -2.69212 -0.00002 -0.00002 ( -0.08966 4.00000) 4.63208 2.67433 1.91352 -2.65419 0.00005 -0.00002 ( -0.08965 4.00000) 4.63208 2.67433 6.96842 -2.65403 -0.00002 -0.00001 ( -0.08965 4.00000) 4.63208 6.24008 4.40925 -2.69204 -0.00009 0.00004 ( -0.08966 4.00000) 4.63208 9.80587 9.46415 -2.69207 -0.00007 -0.00001 ( -0.08966 4.00000) 3.08805 5.34865 1.91352 -2.65418 -0.00001 -0.00004 ( -0.08965 4.00000) 3.08805 5.34865 6.96842 -2.65401 0.00001 0.00001 ( -0.08965 4.00000) 3.08805 8.91440 4.40925 -2.69199 -0.00006 -0.00001 ( -0.08966 4.00000) 3.08805 7.13155 9.46415 -2.69207 -0.00005 0.00003 ( -0.08966 4.00000) 4.63208 8.02298 1.91352 -2.65409 -0.00005 0.00001 ( -0.08965 4.00000) 4.63208 8.02298 6.96842 -2.65405 0.00005 -0.00001 ( -0.08965 4.00000) 7.72012 0.89143 4.40925 -2.69201 0.00003 0.00004 ( -0.08966 4.00000) 7.72012 4.45722 9.46415 -2.69214 0.00004 0.00000 ( -0.08966 4.00000) 6.17610 0.00000 1.91352 -2.65424 -0.00006 0.00006 ( -0.08965 4.00000) 6.17610 10.69730 6.96842 -2.65406 0.00004 0.00007 ( -0.08965 4.00000) 6.17610 3.56575 4.40925 -2.69208 -0.00001 -0.00001 ( -0.08966 4.00000) 6.17610 1.78290 9.46415 -2.69210 0.00002 0.00003 ( -0.08966 4.00000) 7.72012 2.67433 1.91352 -2.65418 -0.00005 0.00007 ( -0.08965 4.00000) 7.72012 2.67433 6.96842 -2.65409 -0.00000 -0.00002 ( -0.08965 4.00000) 7.72012 6.24008 4.40925 -2.69207 0.00009 -0.00002 ( -0.08966 4.00000) 7.72012 9.80587 9.46415 -2.69211 -0.00006 -0.00003 ( -0.08966 4.00000) 6.17610 5.34865 1.91352 -2.65421 -0.00004 0.00001 ( -0.08965 4.00000) 6.17610 5.34865 6.96842 -2.65407 -0.00003 -0.00001 ( -0.08965 4.00000) 6.17610 8.91440 4.40925 -2.69203 -0.00008 -0.00005 ( -0.08966 4.00000) 6.17610 7.13155 9.46415 -2.69204 -0.00003 0.00004 ( -0.08966 4.00000) 7.72012 8.02298 1.91352 -2.65412 -0.00006 0.00004 ( -0.08965 4.00000) 7.72012 8.02298 6.96842 -2.65405 -0.00003 -0.00001 ( -0.08965 4.00000) 10.80818 0.89143 4.40925 -2.69207 -0.00007 0.00010 ( -0.08966 4.00000) 10.80818 4.45722 9.46415 -2.69216 0.00005 -0.00001 ( -0.08966 4.00000) 9.26415 0.00000 1.91352 -2.65426 0.00001 -0.00003 ( -0.08965 4.00000) 9.26415 10.69730 6.96842 -2.65408 0.00001 0.00004 ( -0.08965 4.00000) 9.26415 3.56575 4.40925 -2.69200 -0.00002 0.00000 ( -0.08966 4.00000) 9.26415 1.78290 9.46415 -2.69216 -0.00004 -0.00001 ( -0.08966 4.00000) 10.80818 2.67433 1.91352 -2.65417 -0.00009 -0.00000 ( -0.08965 4.00000) 10.80818 2.67433 6.96842 -2.65403 -0.00002 -0.00000 ( -0.08965 4.00000) 10.80818 6.24008 4.40925 -2.69199 -0.00000 0.00006 ( -0.08966 4.00000) 10.80818 9.80587 9.46415 -2.69209 -0.00003 -0.00002 ( -0.08966 4.00000) 9.26415 5.34865 1.91352 -2.65415 -0.00002 0.00003 ( -0.08965 4.00000) 9.26415 5.34865 6.96842 -2.65400 0.00001 -0.00001 ( -0.08965 4.00000) 9.26415 8.91440 4.40925 -2.69199 0.00000 0.00001 ( -0.08966 4.00000) 9.26415 7.13155 9.46415 -2.69207 -0.00002 0.00002 ( -0.08966 4.00000) 10.80818 8.02298 1.91352 -2.65413 0.00002 0.00002 ( -0.08965 4.00000) 10.80818 8.02298 6.96842 -2.65402 -0.00000 0.00000 ( -0.08965 4.00000) ----------------------------------------------------------------------------------------- total drift (improves with k-points): 0.08594 -0.00122 0.00120 -------------------------------------------------------------------------------------------------------- Linear response to external field, progress : Direction: 2 ----------------------------------------- Iteration 2( 1) --------------------------------------- POT+DIJ: cpu time 2.4856: real time 2.4922 HAMIL1: cpu time 4.9034: real time 4.9155 LRDIAG: cpu time 2.1246: real time 2.1356 LRDIIS: cpu time 13.6185: real time 13.6543 LRDIAG: cpu time 2.7859: real time 2.7888 -------------------------------------------- LOOP: cpu time 25.9182: real time 25.9865 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 = -22.47565077 --------------------------------------------------- free energy TOTEN = -22.47565077 eV energy without entropy = -22.47565077 ----------------------------------------- Iteration 2( 2) --------------------------------------- POT+DIJ: cpu time 2.3806: real time 2.3831 HAMIL1: cpu time 4.8905: real time 4.8962 LRDIAG: cpu time 2.1102: real time 2.1127 LRDIIS: cpu time 11.9262: real time 11.9399 LRDIAG: cpu time 2.8617: real time 2.8660 MIXING: cpu time 0.0284: real time 0.0291 -------------------------------------------- LOOP: cpu time 25.6722: real time 25.7150 Broyden mixing: rms(total) = 0.69588E+00 rms(broyden)= 0.69558E+00 rms(prec ) = 0.82031E+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 = -23.06314676 --------------------------------------------------- free energy TOTEN = -23.06314676 eV energy without entropy = -23.06314676 ----------------------------------------- Iteration 2( 3) --------------------------------------- POT+DIJ: cpu time 2.3668: real time 2.3771 HAMIL1: cpu time 4.9067: real time 4.9175 LRDIAG: cpu time 2.1339: real time 2.1359 LRDIIS: cpu time 12.1954: real time 12.2112 LRDIAG: cpu time 1.9898: real time 1.9913 MIXING: cpu time 0.0301: real time 0.0301 -------------------------------------------- LOOP: cpu time 25.0822: real time 25.1236 Broyden mixing: rms(total) = 0.41072E+00 rms(broyden)= 0.41070E+00 rms(prec ) = 0.47801E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3579 2.3579 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.43899875 -V(xc)+E(xc) XCENC = 0.25273368 PAW double counting = 1.95037807 -1.94822273 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.22615317 --------------------------------------------------- free energy TOTEN = -22.41026290 eV energy without entropy = -22.41026290 ----------------------------------------- Iteration 2( 4) --------------------------------------- POT+DIJ: cpu time 2.3736: real time 2.3758 HAMIL1: cpu time 4.9608: real time 4.9715 LRDIAG: cpu time 2.2004: real time 2.2022 LRDIIS: cpu time 12.2672: real time 12.2901 LRDIAG: cpu time 1.9933: real time 1.9948 MIXING: cpu time 0.0305: real time 0.0305 -------------------------------------------- LOOP: cpu time 25.2603: real time 25.3007 Broyden mixing: rms(total) = 0.64114E-01 rms(broyden)= 0.64108E-01 rms(prec ) = 0.72826E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.2188 2.0577 2.3799 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.33110738 -V(xc)+E(xc) XCENC = 1.41641897 PAW double counting = 10.43663230 -10.42333258 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.41762563 --------------------------------------------------- free energy TOTEN = -22.31901432 eV energy without entropy = -22.31901432 ----------------------------------------- Iteration 2( 5) --------------------------------------- POT+DIJ: cpu time 2.3534: real time 2.3558 HAMIL1: cpu time 4.9105: real time 4.9156 LRDIAG: cpu time 2.1261: real time 2.1277 LRDIIS: cpu time 12.3414: real time 12.3625 LRDIAG: cpu time 2.0070: real time 2.0109 MIXING: cpu time 0.0322: real time 0.0322 -------------------------------------------- LOOP: cpu time 25.2849: real time 25.3203 Broyden mixing: rms(total) = 0.76683E-02 rms(broyden)= 0.76665E-02 rms(prec ) = 0.83768E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0136 1.4777 2.4661 2.0969 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.40769494 -V(xc)+E(xc) XCENC = 1.54803657 PAW double counting = 10.34893529 -10.33346931 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.51061718 --------------------------------------------------- free energy TOTEN = -22.35480958 eV energy without entropy = -22.35480958 ----------------------------------------- Iteration 2( 6) --------------------------------------- POT+DIJ: cpu time 2.4093: real time 2.4146 HAMIL1: cpu time 4.9317: real time 4.9370 LRDIAG: cpu time 2.1622: real time 2.1643 LRDIIS: cpu time 12.6994: real time 12.7198 LRDIAG: cpu time 1.9686: real time 1.9701 MIXING: cpu time 0.0299: real time 0.0299 -------------------------------------------- LOOP: cpu time 25.6370: real time 25.6728 Broyden mixing: rms(total) = 0.37281E-02 rms(broyden)= 0.37275E-02 rms(prec ) = 0.40066E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1067 1.0506 3.0054 1.8638 2.5070 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41989369 -V(xc)+E(xc) XCENC = 1.56151648 PAW double counting = 10.14449453 -10.12907482 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.51688662 --------------------------------------------------- free energy TOTEN = -22.35984412 eV energy without entropy = -22.35984412 ----------------------------------------- Iteration 2( 7) --------------------------------------- POT+DIJ: cpu time 2.3623: real time 2.3646 HAMIL1: cpu time 4.9141: real time 4.9194 LRDIAG: cpu time 2.1060: real time 2.1075 LRDIIS: cpu time 12.5492: real time 12.5927 LRDIAG: cpu time 1.9674: real time 1.9688 MIXING: cpu time 0.0305: real time 0.0306 -------------------------------------------- LOOP: cpu time 25.3408: real time 25.3963 Broyden mixing: rms(total) = 0.74690E-03 rms(broyden)= 0.74666E-03 rms(prec ) = 0.88547E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8675 2.8251 2.4317 1.9779 0.9401 1.1628 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42332300 -V(xc)+E(xc) XCENC = 1.56796976 PAW double counting = 9.94338754 -9.92806453 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52325595 --------------------------------------------------- free energy TOTEN = -22.36328618 eV energy without entropy = -22.36328618 ----------------------------------------- Iteration 2( 8) --------------------------------------- POT+DIJ: cpu time 2.3047: real time 2.3072 HAMIL1: cpu time 4.8734: real time 4.8784 LRDIAG: cpu time 2.1017: real time 2.1033 LRDIIS: cpu time 12.8277: real time 12.8416 LRDIAG: cpu time 1.9716: real time 1.9731 MIXING: cpu time 0.0313: real time 0.0313 -------------------------------------------- LOOP: cpu time 25.5430: real time 25.5684 Broyden mixing: rms(total) = 0.21202E-03 rms(broyden)= 0.21190E-03 rms(prec ) = 0.24765E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8618 2.9029 2.4561 1.9275 1.9275 0.9786 0.9786 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42610240 -V(xc)+E(xc) XCENC = 1.56878418 PAW double counting = 9.96759821 -9.95226642 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52117707 --------------------------------------------------- free energy TOTEN = -22.36316349 eV energy without entropy = -22.36316349 ----------------------------------------- Iteration 2( 9) --------------------------------------- POT+DIJ: cpu time 2.3205: real time 2.3227 HAMIL1: cpu time 4.9044: real time 4.9195 LRDIAG: cpu time 2.1260: real time 2.1275 LRDIIS: cpu time 13.1295: real time 13.1462 LRDIAG: cpu time 2.1453: real time 2.1468 MIXING: cpu time 0.0303: real time 0.0303 -------------------------------------------- LOOP: cpu time 26.1468: real time 26.1893 Broyden mixing: rms(total) = 0.52603E-04 rms(broyden)= 0.52580E-04 rms(prec ) = 0.57245E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8210 2.8834 2.4964 2.3045 1.9128 1.1959 1.0254 0.9288 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42565640 -V(xc)+E(xc) XCENC = 1.56875018 PAW double counting = 9.96778795 -9.95244806 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52166673 --------------------------------------------------- free energy TOTEN = -22.36323307 eV energy without entropy = -22.36323307 ----------------------------------------- Iteration 2( 10) --------------------------------------- POT+DIJ: cpu time 2.2997: real time 2.3017 HAMIL1: cpu time 4.9622: real time 4.9691 LRDIAG: cpu time 2.1737: real time 2.1757 LRDIIS: cpu time 13.9710: real time 14.1302 LRDIAG: cpu time 1.9485: real time 1.9498 MIXING: cpu time 0.0324: real time 0.0324 -------------------------------------------- LOOP: cpu time 26.7907: real time 26.9632 Broyden mixing: rms(total) = 0.19602E-04 rms(broyden)= 0.19597E-04 rms(prec ) = 0.21338E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8242 2.9119 2.5314 2.4679 2.0200 1.6737 1.0651 0.9617 0.9617 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42566219 -V(xc)+E(xc) XCENC = 1.56873099 PAW double counting = 9.96895199 -9.95361119 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52164590 --------------------------------------------------- free energy TOTEN = -22.36323630 eV energy without entropy = -22.36323630 ----------------------------------------- Iteration 2( 11) --------------------------------------- POT+DIJ: cpu time 2.3089: real time 2.3113 HAMIL1: cpu time 4.8749: real time 4.8794 LRDIAG: cpu time 2.0939: real time 2.0956 LRDIIS: cpu time 14.4332: real time 14.4476 LRDIAG: cpu time 2.0503: real time 2.0514 MIXING: cpu time 0.0351: real time 0.0351 -------------------------------------------- LOOP: cpu time 27.2968: real time 27.3286 Broyden mixing: rms(total) = 0.76318E-05 rms(broyden)= 0.76307E-05 rms(prec ) = 0.90870E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7930 2.9215 2.7256 2.4449 2.0858 1.9080 1.1588 1.0418 0.9603 0.8901 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42564772 -V(xc)+E(xc) XCENC = 1.56873888 PAW double counting = 9.96988951 -9.95454749 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52167246 --------------------------------------------------- free energy TOTEN = -22.36323928 eV energy without entropy = -22.36323928 ----------------------------------------- Iteration 2( 12) --------------------------------------- POT+DIJ: cpu time 2.4062: real time 2.4710 HAMIL1: cpu time 4.9298: real time 4.9352 LRDIAG: cpu time 2.0947: real time 2.0964 LRDIIS: cpu time 15.0648: real time 15.0991 LRDIAG: cpu time 2.0548: real time 2.0572 MIXING: cpu time 0.0357: real time 0.0362 -------------------------------------------- LOOP: cpu time 28.0685: real time 28.1797 Broyden mixing: rms(total) = 0.13637E-05 rms(broyden)= 0.13625E-05 rms(prec ) = 0.14835E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7377 2.9262 2.6962 2.4428 2.1688 1.8920 1.2003 1.2003 0.9532 0.9532 0.9437 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42565304 -V(xc)+E(xc) XCENC = 1.56873712 PAW double counting = 9.96992506 -9.95458327 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52166549 --------------------------------------------------- free energy TOTEN = -22.36323962 eV energy without entropy = -22.36323962 ----------------------------------------- Iteration 2( 13) --------------------------------------- POT+DIJ: cpu time 2.3362: real time 2.3435 HAMIL1: cpu time 4.8981: real time 4.9165 LRDIAG: cpu time 2.0997: real time 2.1670 LRDIIS: cpu time 15.6743: real time 15.7860 LRDIAG: cpu time 1.9426: real time 1.9441 MIXING: cpu time 0.0349: real time 0.0349 -------------------------------------------- LOOP: cpu time 28.3836: real time 28.5911 Broyden mixing: rms(total) = 0.10428E-05 rms(broyden)= 0.10426E-05 rms(prec ) = 0.12066E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6708 2.9303 2.7016 2.4368 2.2217 1.8950 1.4179 1.1921 0.9720 0.9720 0.9504 0.6889 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42565372 -V(xc)+E(xc) XCENC = 1.56873770 PAW double counting = 9.96994586 -9.95460409 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52166543 --------------------------------------------------- free energy TOTEN = -22.36323969 eV energy without entropy = -22.36323969 ----------------------------------------- Iteration 2( 14) --------------------------------------- POT+DIJ: cpu time 2.3019: real time 2.3040 HAMIL1: cpu time 4.8829: real time 4.8878 LRDIAG: cpu time 2.1219: real time 2.1234 LRDIIS: cpu time 15.7919: real time 15.9053 LRDIAG: cpu time 1.9372: real time 1.9476 MIXING: cpu time 0.0235: real time 0.0235 -------------------------------------------- LOOP: cpu time 28.4579: real time 28.5946 Broyden mixing: rms(total) = 0.53810E-06 rms(broyden)= 0.53802E-06 rms(prec ) = 0.59938E-06 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6174 2.9333 2.7194 2.4321 2.2745 1.8943 1.6066 1.1959 0.9970 0.9970 0.9557 0.7882 0.6145 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42565456 -V(xc)+E(xc) XCENC = 1.56873780 PAW double counting = 9.96994600 -9.95460426 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52166469 --------------------------------------------------- free energy TOTEN = -22.36323971 eV energy without entropy = -22.36323971 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 2 : 0.000 44.328 -0.001 dielectric tensor component 2 : 0.000 7.005 -0.000 -------------------------------------------------------------------------------------------------------- FORLOC: cpu time 0.0125: real time 0.0125 FORNL : cpu time 5.6602: real time 5.6643 STRESS: cpu time 11.3947: real time 11.4070 FORCOR: cpu time 0.0338: real time 0.0338 OFIELD: cpu time 0.0028: real time 0.0028 FORLOC: cpu time 0.0118: real time 0.0130 FORNL : cpu time 5.6168: real time 5.6712 STRESS: cpu time 11.1884: real time 11.2323 FORCOR: cpu time 0.0335: real time 0.0336 OFIELD: cpu time 0.0027: real time 0.0027 FORNLD: cpu time 519.1881: real time 520.7377 PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst) ----------------------------------------------------------------------------- -0.00262 0.00050 -0.00000 ( -0.00000 0.00000 -0.00000) 0.00051 0.00145 48.56515 ( 0.00000 -0.00001 1.90976) -0.00001 48.56514 0.00091 ( -0.00000 1.90976 -0.00001) PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2) ----------------------------------------------------------------------------- -0.00003 0.00001 -0.00000 0.00001 0.00002 0.58247 -0.00000 0.58247 0.00001 POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic) ----------------------------------------------------------------------------------------- 1.54402 0.89144 2.52587 0.00001 2.67895 -0.00003 ( 0.21294 4.00000) 1.54402 4.45721 7.58077 -0.00002 2.67900 0.00010 ( 0.21294 4.00000) 0.00000 10.69729 10.10813 -0.00001 2.67028 0.00007 ( 0.21268 4.00000) 0.00000 0.00001 5.05323 -0.00002 2.67036 0.00007 ( 0.21268 4.00000) 0.00000 3.56576 2.52587 0.00001 2.67894 -0.00001 ( 0.21294 4.00000) 0.00000 1.78289 7.58077 -0.00000 2.67893 -0.00001 ( 0.21294 4.00000) 1.54402 2.67431 10.10813 0.00002 2.67033 -0.00004 ( 0.21268 4.00000) 1.54402 2.67434 5.05323 -0.00001 2.67032 -0.00002 ( 0.21268 4.00000) 1.54402 6.24009 2.52587 -0.00002 2.67895 -0.00006 ( 0.21294 4.00000) 1.54402 9.80586 7.58077 -0.00001 2.67898 0.00002 ( 0.21294 4.00000) 0.00000 5.34864 10.10813 0.00004 2.67029 -0.00004 ( 0.21268 4.00000) 0.00000 5.34866 5.05323 -0.00001 2.67035 0.00000 ( 0.21268 4.00000) 0.00000 8.91441 2.52587 -0.00002 2.67897 -0.00001 ( 0.21294 4.00000) 0.00000 7.13154 7.58077 0.00002 2.67898 0.00009 ( 0.21294 4.00000) 1.54402 8.02296 10.10813 -0.00003 2.67025 0.00001 ( 0.21268 4.00000) 1.54402 8.02299 5.05323 -0.00001 2.67031 0.00002 ( 0.21268 4.00000) 4.63208 0.89144 2.52587 -0.00003 2.67894 0.00001 ( 0.21294 4.00000) 4.63208 4.45721 7.58077 0.00001 2.67898 0.00005 ( 0.21294 4.00000) 3.08805 10.69729 10.10813 -0.00003 2.67033 0.00005 ( 0.21268 4.00000) 3.08805 0.00001 5.05323 -0.00006 2.67031 0.00005 ( 0.21268 4.00000) 3.08805 3.56576 2.52587 -0.00002 2.67893 0.00000 ( 0.21294 4.00000) 3.08805 1.78289 7.58077 0.00000 2.67896 0.00001 ( 0.21294 4.00000) 4.63208 2.67431 10.10813 -0.00000 2.67032 -0.00003 ( 0.21268 4.00000) 4.63208 2.67434 5.05323 -0.00001 2.67034 -0.00002 ( 0.21268 4.00000) 4.63208 6.24009 2.52587 -0.00001 2.67892 -0.00003 ( 0.21294 4.00000) 4.63208 9.80586 7.58077 -0.00002 2.67898 0.00001 ( 0.21294 4.00000) 3.08805 5.34864 10.10813 0.00000 2.67029 -0.00001 ( 0.21268 4.00000) 3.08805 5.34866 5.05323 0.00002 2.67033 0.00002 ( 0.21268 4.00000) 3.08805 8.91441 2.52587 -0.00005 2.67901 -0.00000 ( 0.21294 4.00000) 3.08805 7.13154 7.58077 -0.00002 2.67898 0.00004 ( 0.21294 4.00000) 4.63208 8.02296 10.10813 0.00001 2.67028 0.00004 ( 0.21268 4.00000) 4.63208 8.02299 5.05323 0.00001 2.67030 0.00003 ( 0.21268 4.00000) 7.72012 0.89144 2.52587 -0.00000 2.67894 -0.00002 ( 0.21294 4.00000) 7.72012 4.45721 7.58077 0.00000 2.67898 0.00009 ( 0.21294 4.00000) 6.17610 10.69729 10.10813 0.00000 2.67031 0.00006 ( 0.21268 4.00000) 6.17610 0.00001 5.05323 0.00001 2.67035 0.00002 ( 0.21268 4.00000) 6.17610 3.56576 2.52587 0.00001 2.67894 -0.00002 ( 0.21294 4.00000) 6.17610 1.78289 7.58077 -0.00001 2.67892 0.00004 ( 0.21294 4.00000) 7.72012 2.67431 10.10813 -0.00000 2.67033 -0.00005 ( 0.21268 4.00000) 7.72012 2.67434 5.05323 0.00003 2.67034 -0.00001 ( 0.21268 4.00000) 7.72012 6.24009 2.52587 0.00003 2.67895 -0.00007 ( 0.21294 4.00000) 7.72012 9.80586 7.58077 0.00000 2.67896 -0.00000 ( 0.21294 4.00000) 6.17610 5.34864 10.10813 0.00000 2.67025 -0.00006 ( 0.21268 4.00000) 6.17610 5.34866 5.05323 -0.00003 2.67038 0.00003 ( 0.21268 4.00000) 6.17610 8.91441 2.52587 -0.00001 2.67896 0.00000 ( 0.21294 4.00000) 6.17610 7.13154 7.58077 0.00002 2.67895 0.00009 ( 0.21294 4.00000) 7.72012 8.02296 10.10813 -0.00001 2.67027 0.00003 ( 0.21268 4.00000) 7.72012 8.02299 5.05323 0.00001 2.67030 0.00002 ( 0.21268 4.00000) 10.80818 0.89144 2.52587 0.00000 2.67893 0.00004 ( 0.21294 4.00000) 10.80818 4.45721 7.58077 0.00003 2.67898 0.00010 ( 0.21294 4.00000) 9.26415 10.69729 10.10813 -0.00003 2.67026 0.00009 ( 0.21268 4.00000) 9.26415 0.00001 5.05323 -0.00000 2.67029 0.00003 ( 0.21268 4.00000) 9.26415 3.56576 2.52587 0.00001 2.67896 0.00000 ( 0.21294 4.00000) 9.26415 1.78289 7.58077 -0.00003 2.67893 -0.00005 ( 0.21294 4.00000) 10.80818 2.67431 10.10813 0.00003 2.67033 -0.00001 ( 0.21268 4.00000) 10.80818 2.67434 5.05323 0.00001 2.67032 -0.00004 ( 0.21268 4.00000) 10.80818 6.24009 2.52587 0.00005 2.67896 0.00004 ( 0.21294 4.00000) 10.80818 9.80586 7.58077 0.00000 2.67895 -0.00003 ( 0.21294 4.00000) 9.26415 5.34864 10.10813 0.00001 2.67031 -0.00006 ( 0.21268 4.00000) 9.26415 5.34866 5.05323 -0.00002 2.67032 -0.00002 ( 0.21268 4.00000) 9.26415 8.91441 2.52587 -0.00006 2.67893 0.00001 ( 0.21294 4.00000) 9.26415 7.13154 7.58077 -0.00005 2.67899 0.00007 ( 0.21294 4.00000) 10.80818 8.02296 10.10813 0.00003 2.67027 0.00004 ( 0.21268 4.00000) 10.80818 8.02299 5.05323 0.00003 2.67029 -0.00003 ( 0.21268 4.00000) 1.54402 0.89143 4.40925 -0.00004 -2.69139 0.00008 ( -0.08966 4.00000) 1.54402 4.45722 9.46415 -0.00007 -2.69144 0.00005 ( -0.08966 4.00000) 0.00000 0.00000 1.91352 -0.00003 -2.65339 0.00002 ( -0.08965 4.00000) 0.00000 10.69730 6.96842 0.00000 -2.65364 0.00005 ( -0.08965 4.00000) 0.00000 3.56575 4.40925 0.00001 -2.69153 0.00002 ( -0.08966 4.00000) 0.00000 1.78290 9.46415 -0.00008 -2.69138 0.00007 ( -0.08966 4.00000) 1.54402 2.67433 1.91352 -0.00007 -2.65347 0.00007 ( -0.08965 4.00000) 1.54402 2.67433 6.96842 -0.00003 -2.65367 0.00012 ( -0.08965 4.00000) 1.54402 6.24008 4.40925 -0.00008 -2.69137 0.00020 ( -0.08966 4.00000) 1.54402 9.80587 9.46415 0.00003 -2.69142 0.00005 ( -0.08966 4.00000) 0.00000 5.34865 1.91352 -0.00002 -2.65351 0.00001 ( -0.08965 4.00000) 0.00000 5.34865 6.96842 -0.00001 -2.65350 0.00012 ( -0.08965 4.00000) 0.00000 8.91440 4.40925 -0.00007 -2.69147 0.00008 ( -0.08966 4.00000) 0.00000 7.13155 9.46415 0.00004 -2.69148 0.00007 ( -0.08966 4.00000) 1.54402 8.02298 1.91352 -0.00004 -2.65347 0.00008 ( -0.08965 4.00000) 1.54402 8.02298 6.96842 -0.00002 -2.65351 0.00020 ( -0.08965 4.00000) 4.63208 0.89143 4.40925 -0.00007 -2.69148 0.00003 ( -0.08966 4.00000) 4.63208 4.45722 9.46415 -0.00007 -2.69145 0.00003 ( -0.08966 4.00000) 3.08805 0.00000 1.91352 -0.00003 -2.65344 0.00001 ( -0.08965 4.00000) 3.08805 10.69730 6.96842 0.00000 -2.65360 0.00010 ( -0.08965 4.00000) 3.08805 3.56575 4.40925 0.00003 -2.69143 0.00005 ( -0.08966 4.00000) 3.08805 1.78290 9.46415 -0.00003 -2.69140 0.00002 ( -0.08966 4.00000) 4.63208 2.67433 1.91352 -0.00009 -2.65356 -0.00005 ( -0.08965 4.00000) 4.63208 2.67433 6.96842 0.00002 -2.65358 0.00007 ( -0.08965 4.00000) 4.63208 6.24008 4.40925 -0.00003 -2.69149 0.00015 ( -0.08966 4.00000) 4.63208 9.80587 9.46415 0.00006 -2.69144 0.00001 ( -0.08966 4.00000) 3.08805 5.34865 1.91352 0.00000 -2.65352 0.00003 ( -0.08965 4.00000) 3.08805 5.34865 6.96842 0.00003 -2.65356 0.00005 ( -0.08965 4.00000) 3.08805 8.91440 4.40925 -0.00012 -2.69142 -0.00000 ( -0.08966 4.00000) 3.08805 7.13155 9.46415 0.00004 -2.69147 0.00014 ( -0.08966 4.00000) 4.63208 8.02298 1.91352 -0.00003 -2.65344 0.00003 ( -0.08965 4.00000) 4.63208 8.02298 6.96842 -0.00003 -2.65356 0.00001 ( -0.08965 4.00000) 7.72012 0.89143 4.40925 0.00005 -2.69137 0.00009 ( -0.08966 4.00000) 7.72012 4.45722 9.46415 -0.00004 -2.69137 0.00010 ( -0.08966 4.00000) 6.17610 0.00000 1.91352 0.00003 -2.65346 0.00004 ( -0.08965 4.00000) 6.17610 10.69730 6.96842 -0.00001 -2.65360 0.00007 ( -0.08965 4.00000) 6.17610 3.56575 4.40925 0.00000 -2.69150 0.00010 ( -0.08966 4.00000) 6.17610 1.78290 9.46415 -0.00000 -2.69141 0.00003 ( -0.08966 4.00000) 7.72012 2.67433 1.91352 -0.00013 -2.65350 0.00005 ( -0.08965 4.00000) 7.72012 2.67433 6.96842 0.00011 -2.65364 0.00005 ( -0.08965 4.00000) 7.72012 6.24008 4.40925 -0.00004 -2.69135 0.00000 ( -0.08966 4.00000) 7.72012 9.80587 9.46415 0.00005 -2.69149 0.00008 ( -0.08966 4.00000) 6.17610 5.34865 1.91352 -0.00009 -2.65344 -0.00004 ( -0.08965 4.00000) 6.17610 5.34865 6.96842 -0.00001 -2.65358 0.00013 ( -0.08965 4.00000) 6.17610 8.91440 4.40925 0.00003 -2.69149 0.00011 ( -0.08966 4.00000) 6.17610 7.13155 9.46415 -0.00008 -2.69143 0.00000 ( -0.08966 4.00000) 7.72012 8.02298 1.91352 -0.00004 -2.65349 0.00011 ( -0.08965 4.00000) 7.72012 8.02298 6.96842 -0.00003 -2.65358 0.00013 ( -0.08965 4.00000) 10.80818 0.89143 4.40925 -0.00008 -2.69140 0.00008 ( -0.08966 4.00000) 10.80818 4.45722 9.46415 -0.00008 -2.69140 0.00006 ( -0.08966 4.00000) 9.26415 0.00000 1.91352 -0.00001 -2.65348 -0.00002 ( -0.08965 4.00000) 9.26415 10.69730 6.96842 -0.00003 -2.65362 0.00014 ( -0.08965 4.00000) 9.26415 3.56575 4.40925 -0.00002 -2.69142 0.00005 ( -0.08966 4.00000) 9.26415 1.78290 9.46415 -0.00004 -2.69138 0.00011 ( -0.08966 4.00000) 10.80818 2.67433 1.91352 -0.00005 -2.65338 0.00000 ( -0.08965 4.00000) 10.80818 2.67433 6.96842 0.00011 -2.65363 0.00003 ( -0.08965 4.00000) 10.80818 6.24008 4.40925 0.00001 -2.69147 0.00004 ( -0.08966 4.00000) 10.80818 9.80587 9.46415 0.00005 -2.69152 0.00010 ( -0.08966 4.00000) 9.26415 5.34865 1.91352 -0.00016 -2.65348 -0.00002 ( -0.08965 4.00000) 9.26415 5.34865 6.96842 -0.00004 -2.65353 0.00009 ( -0.08965 4.00000) 9.26415 8.91440 4.40925 -0.00004 -2.69144 0.00004 ( -0.08966 4.00000) 9.26415 7.13155 9.46415 -0.00000 -2.69154 -0.00003 ( -0.08966 4.00000) 10.80818 8.02298 1.91352 -0.00003 -2.65354 0.00005 ( -0.08965 4.00000) 10.80818 8.02298 6.96842 -0.00001 -2.65350 0.00004 ( -0.08965 4.00000) ----------------------------------------------------------------------------------------- total drift (improves with k-points): -0.00164 0.13767 0.00448 -------------------------------------------------------------------------------------------------------- Linear response to external field, progress : Direction: 3 ----------------------------------------- Iteration 3( 1) --------------------------------------- POT+DIJ: cpu time 2.3099: real time 2.3119 HAMIL1: cpu time 4.8697: real time 4.8742 LRDIAG: cpu time 2.0925: real time 2.0947 LRDIIS: cpu time 13.5577: real time 13.5739 LRDIAG: cpu time 2.7583: real time 2.7608 -------------------------------------------- LOOP: cpu time 25.5881: real time 25.6156 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 = -23.48365416 --------------------------------------------------- free energy TOTEN = -23.48365416 eV energy without entropy = -23.48365416 ----------------------------------------- Iteration 3( 2) --------------------------------------- POT+DIJ: cpu time 2.4027: real time 2.4713 HAMIL1: cpu time 4.8949: real time 4.9000 LRDIAG: cpu time 2.0677: real time 2.0695 LRDIIS: cpu time 11.8944: real time 11.9083 LRDIAG: cpu time 2.8036: real time 2.8059 MIXING: cpu time 0.0282: real time 0.0282 -------------------------------------------- LOOP: cpu time 25.5380: real time 25.6314 Broyden mixing: rms(total) = 0.70193E+00 rms(broyden)= 0.70153E+00 rms(prec ) = 0.82401E+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 = -24.21162657 --------------------------------------------------- free energy TOTEN = -24.21162657 eV energy without entropy = -24.21162657 ----------------------------------------- Iteration 3( 3) --------------------------------------- POT+DIJ: cpu time 2.3094: real time 2.3119 HAMIL1: cpu time 4.8960: real time 4.9008 LRDIAG: cpu time 2.1084: real time 2.1104 LRDIIS: cpu time 11.9958: real time 12.0750 LRDIAG: cpu time 1.9437: real time 1.9452 MIXING: cpu time 0.0291: real time 0.0291 -------------------------------------------- LOOP: cpu time 24.6840: real time 24.7751 Broyden mixing: rms(total) = 0.41524E+00 rms(broyden)= 0.41522E+00 rms(prec ) = 0.48151E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3653 2.3653 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.43699968 -V(xc)+E(xc) XCENC = 0.25608658 PAW double counting = 1.95997684 -1.95759352 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -23.40807433 --------------------------------------------------- free energy TOTEN = -23.58660411 eV energy without entropy = -23.58660411 ----------------------------------------- Iteration 3( 4) --------------------------------------- POT+DIJ: cpu time 2.2852: real time 2.2873 HAMIL1: cpu time 4.8667: real time 4.8724 LRDIAG: cpu time 2.0941: real time 2.0962 LRDIIS: cpu time 12.1901: real time 12.2707 LRDIAG: cpu time 2.0047: real time 2.0080 MIXING: cpu time 0.0298: real time 0.0298 -------------------------------------------- LOOP: cpu time 24.9019: real time 24.9968 Broyden mixing: rms(total) = 0.63390E-01 rms(broyden)= 0.63385E-01 rms(prec ) = 0.72074E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1617 1.9134 2.4100 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.33419691 -V(xc)+E(xc) XCENC = 1.44074563 PAW double counting = 10.68592880 -10.67131081 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.62554581 --------------------------------------------------- free energy TOTEN = -23.50437909 eV energy without entropy = -23.50437909 ----------------------------------------- Iteration 3( 5) --------------------------------------- POT+DIJ: cpu time 2.3216: real time 2.3236 HAMIL1: cpu time 4.8872: real time 4.8918 LRDIAG: cpu time 2.0925: real time 2.0941 LRDIIS: cpu time 12.2239: real time 12.2381 LRDIAG: cpu time 1.9406: real time 1.9421 MIXING: cpu time 0.0302: real time 0.0302 -------------------------------------------- LOOP: cpu time 24.9037: real time 24.9308 Broyden mixing: rms(total) = 0.10738E-01 rms(broyden)= 0.10736E-01 rms(prec ) = 0.11965E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9911 1.4128 2.4302 2.1303 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41876251 -V(xc)+E(xc) XCENC = 1.56981934 PAW double counting = 10.81669544 -10.79994715 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.70489969 --------------------------------------------------- free energy TOTEN = -23.53709457 eV energy without entropy = -23.53709457 ----------------------------------------- Iteration 3( 6) --------------------------------------- POT+DIJ: cpu time 2.2814: real time 2.2839 HAMIL1: cpu time 4.8620: real time 4.9017 LRDIAG: cpu time 2.0914: real time 2.0930 LRDIIS: cpu time 12.7565: real time 12.7719 LRDIAG: cpu time 1.9864: real time 1.9878 MIXING: cpu time 0.0314: real time 0.0314 -------------------------------------------- LOOP: cpu time 25.4552: real time 25.5170 Broyden mixing: rms(total) = 0.37685E-02 rms(broyden)= 0.37677E-02 rms(prec ) = 0.41112E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8574 1.0045 2.4105 2.4105 1.6041 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42756671 -V(xc)+E(xc) XCENC = 1.58570009 PAW double counting = 10.59094241 -10.57415215 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.71821103 --------------------------------------------------- free energy TOTEN = -23.54328740 eV energy without entropy = -23.54328740 ----------------------------------------- Iteration 3( 7) --------------------------------------- POT+DIJ: cpu time 2.3136: real time 2.3159 HAMIL1: cpu time 4.9197: real time 4.9246 LRDIAG: cpu time 2.1056: real time 2.1096 LRDIIS: cpu time 12.6940: real time 12.7422 LRDIAG: cpu time 2.2396: real time 2.2412 MIXING: cpu time 0.0302: real time 0.0302 -------------------------------------------- LOOP: cpu time 25.7241: real time 25.7856 Broyden mixing: rms(total) = 0.15364E-02 rms(broyden)= 0.15362E-02 rms(prec ) = 0.17465E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8988 2.7959 2.4281 1.9482 0.9656 1.3563 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43124755 -V(xc)+E(xc) XCENC = 1.59037268 PAW double counting = 10.48103579 -10.46429977 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.72125667 --------------------------------------------------- free energy TOTEN = -23.54539553 eV energy without entropy = -23.54539553 ----------------------------------------- Iteration 3( 8) --------------------------------------- POT+DIJ: cpu time 2.2785: real time 2.2805 HAMIL1: cpu time 4.8794: real time 4.8860 LRDIAG: cpu time 2.0975: real time 2.0998 LRDIIS: cpu time 12.8265: real time 12.8470 LRDIAG: cpu time 1.9421: real time 1.9706 MIXING: cpu time 0.0316: real time 0.0316 -------------------------------------------- LOOP: cpu time 25.5179: real time 25.5867 Broyden mixing: rms(total) = 0.18600E-03 rms(broyden)= 0.18576E-03 rms(prec ) = 0.22254E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7568 2.8420 2.4419 1.9486 1.2977 1.0053 1.0053 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43568121 -V(xc)+E(xc) XCENC = 1.59407957 PAW double counting = 10.41999972 -10.40329883 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.72182271 --------------------------------------------------- free energy TOTEN = -23.54672346 eV energy without entropy = -23.54672346 ----------------------------------------- Iteration 3( 9) --------------------------------------- POT+DIJ: cpu time 2.2907: real time 2.2925 HAMIL1: cpu time 4.8746: real time 4.8791 LRDIAG: cpu time 2.0956: real time 2.0972 LRDIIS: cpu time 13.2923: real time 13.3056 LRDIAG: cpu time 1.9633: real time 1.9644 MIXING: cpu time 0.0315: real time 0.0315 -------------------------------------------- LOOP: cpu time 25.9421: real time 25.9654 Broyden mixing: rms(total) = 0.96130E-04 rms(broyden)= 0.96112E-04 rms(prec ) = 0.10488E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7848 2.8571 2.4000 2.1194 1.8124 1.1830 1.1830 0.9388 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43563007 -V(xc)+E(xc) XCENC = 1.59414406 PAW double counting = 10.41624150 -10.39954098 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.72201285 --------------------------------------------------- free energy TOTEN = -23.54679834 eV energy without entropy = -23.54679834 ----------------------------------------- Iteration 3( 10) --------------------------------------- POT+DIJ: cpu time 2.3051: real time 2.3071 HAMIL1: cpu time 4.9076: real time 4.9157 LRDIAG: cpu time 2.1660: real time 2.1993 LRDIIS: cpu time 13.8182: real time 13.8465 LRDIAG: cpu time 1.9552: real time 1.9586 MIXING: cpu time 0.0331: real time 0.0332 -------------------------------------------- LOOP: cpu time 26.5964: real time 26.6739 Broyden mixing: rms(total) = 0.35350E-04 rms(broyden)= 0.35342E-04 rms(prec ) = 0.41522E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7662 2.9173 2.5080 2.3563 1.9766 1.3407 1.0823 0.9744 0.9744 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43574127 -V(xc)+E(xc) XCENC = 1.59421758 PAW double counting = 10.41835009 -10.40164622 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.72199849 --------------------------------------------------- free energy TOTEN = -23.54681831 eV energy without entropy = -23.54681831 ----------------------------------------- Iteration 3( 11) --------------------------------------- POT+DIJ: cpu time 2.2807: real time 2.2852 HAMIL1: cpu time 4.8854: real time 4.8955 LRDIAG: cpu time 2.1054: real time 2.1088 LRDIIS: cpu time 14.2402: real time 14.2957 LRDIAG: cpu time 2.0336: real time 2.0364 MIXING: cpu time 0.0332: real time 0.0332 -------------------------------------------- LOOP: cpu time 27.1686: real time 27.2471 Broyden mixing: rms(total) = 0.13879E-04 rms(broyden)= 0.13875E-04 rms(prec ) = 0.16698E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7468 2.8923 2.6797 2.4376 1.9360 1.4791 1.3633 1.1082 0.9685 0.8562 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43567883 -V(xc)+E(xc) XCENC = 1.59420209 PAW double counting = 10.41870138 -10.40199649 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.72205495 --------------------------------------------------- free energy TOTEN = -23.54682680 eV energy without entropy = -23.54682680 ----------------------------------------- Iteration 3( 12) --------------------------------------- POT+DIJ: cpu time 2.3039: real time 2.3072 HAMIL1: cpu time 4.8769: real time 4.8857 LRDIAG: cpu time 2.0966: real time 2.0995 LRDIIS: cpu time 14.8572: real time 14.9183 LRDIAG: cpu time 1.9872: real time 1.9902 MIXING: cpu time 0.0339: real time 0.0340 -------------------------------------------- LOOP: cpu time 27.5576: real time 27.6390 Broyden mixing: rms(total) = 0.38465E-05 rms(broyden)= 0.38440E-05 rms(prec ) = 0.45836E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7581 3.0067 2.7501 2.4467 2.1132 1.9066 1.2711 1.2711 0.9916 0.9916 0.8320 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43569000 -V(xc)+E(xc) XCENC = 1.59420297 PAW double counting = 10.41905712 -10.40235216 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.72204371 --------------------------------------------------- free energy TOTEN = -23.54682578 eV energy without entropy = -23.54682578 ----------------------------------------- Iteration 3( 13) --------------------------------------- POT+DIJ: cpu time 2.3120: real time 2.3158 HAMIL1: cpu time 4.8796: real time 4.8882 LRDIAG: cpu time 2.0955: real time 2.0983 LRDIIS: cpu time 15.4661: real time 15.4952 LRDIAG: cpu time 1.9437: real time 1.9463 MIXING: cpu time 0.0348: real time 0.0349 -------------------------------------------- LOOP: cpu time 28.1337: real time 28.1825 Broyden mixing: rms(total) = 0.28636E-05 rms(broyden)= 0.28629E-05 rms(prec ) = 0.36453E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7071 3.0207 2.7377 2.4076 2.3100 1.9352 1.2904 1.2904 1.0271 1.0271 0.9627 0.7685 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43569055 -V(xc)+E(xc) XCENC = 1.59420475 PAW double counting = 10.41915859 -10.40245362 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.72204582 --------------------------------------------------- free energy TOTEN = -23.54682665 eV energy without entropy = -23.54682665 ----------------------------------------- Iteration 3( 14) --------------------------------------- POT+DIJ: cpu time 2.3278: real time 2.3519 HAMIL1: cpu time 4.9042: real time 4.9272 LRDIAG: cpu time 2.0904: real time 2.0941 LRDIIS: cpu time 15.9181: real time 15.9441 LRDIAG: cpu time 1.9512: real time 1.9536 MIXING: cpu time 0.0232: real time 0.0233 -------------------------------------------- LOOP: cpu time 28.6307: real time 28.7118 Broyden mixing: rms(total) = 0.45393E-06 rms(broyden)= 0.45223E-06 rms(prec ) = 0.50478E-06 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6674 3.0275 2.7684 2.4218 2.3553 1.9499 1.3430 1.3430 1.1147 1.1147 0.9353 0.8898 0.7453 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43569015 -V(xc)+E(xc) XCENC = 1.59420418 PAW double counting = 10.41913732 -10.40243242 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.72204555 --------------------------------------------------- free energy TOTEN = -23.54682663 eV energy without entropy = -23.54682663 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.001 46.692 dielectric tensor component 3 : -0.000 -0.000 7.325 -------------------------------------------------------------------------------------------------------- FORLOC: cpu time 0.0125: real time 0.0126 FORNL : cpu time 5.6216: real time 5.6621 STRESS: cpu time 11.2440: real time 11.2619 FORCOR: cpu time 0.0350: real time 0.0350 OFIELD: cpu time 0.0045: real time 0.0045 FORLOC: cpu time 0.0125: real time 0.0125 FORNL : cpu time 5.6627: real time 5.6715 STRESS: cpu time 11.1643: real time 11.1821 FORCOR: cpu time 0.0334: real time 0.0335 OFIELD: cpu time 0.0027: real time 0.0027 FORNLD: cpu time 521.0700: real time 522.6774 PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst) ----------------------------------------------------------------------------- 43.49838 -0.00074 -0.00053 ( 1.94354 -0.00000 -0.00000) -0.00077 43.49677 -0.00256 ( -0.00000 1.94344 -0.00001) -0.00050 -0.00258-81.45081 ( -0.00000 -0.00001 -3.83404) PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2) ----------------------------------------------------------------------------- 0.52170 -0.00001 -0.00001 -0.00001 0.52168 -0.00003 -0.00001 -0.00003 -0.97689 POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic) ----------------------------------------------------------------------------------------- 1.54402 0.89144 2.52587 0.00004 -0.00002 2.67214 ( 0.21294 4.00000) 1.54402 4.45721 7.58077 -0.00002 0.00002 2.67204 ( 0.21294 4.00000) 0.00000 10.69729 10.10813 0.00000 0.00000 2.87279 ( 0.21268 4.00000) 0.00000 0.00001 5.05323 0.00001 0.00008 2.87279 ( 0.21268 4.00000) 0.00000 3.56576 2.52587 0.00002 -0.00008 2.67210 ( 0.21294 4.00000) 0.00000 1.78289 7.58077 -0.00000 -0.00004 2.67201 ( 0.21294 4.00000) 1.54402 2.67431 10.10813 0.00003 -0.00003 2.87272 ( 0.21268 4.00000) 1.54402 2.67434 5.05323 -0.00004 0.00001 2.87286 ( 0.21268 4.00000) 1.54402 6.24009 2.52587 -0.00000 0.00005 2.67206 ( 0.21294 4.00000) 1.54402 9.80586 7.58077 -0.00001 0.00004 2.67205 ( 0.21294 4.00000) 0.00000 5.34864 10.10813 0.00004 -0.00004 2.87270 ( 0.21268 4.00000) 0.00000 5.34866 5.05323 -0.00000 0.00008 2.87282 ( 0.21268 4.00000) 0.00000 8.91441 2.52587 0.00004 0.00001 2.67216 ( 0.21294 4.00000) 0.00000 7.13154 7.58077 0.00007 0.00002 2.67205 ( 0.21294 4.00000) 1.54402 8.02296 10.10813 0.00004 0.00004 2.87276 ( 0.21268 4.00000) 1.54402 8.02299 5.05323 -0.00003 0.00008 2.87293 ( 0.21268 4.00000) 4.63208 0.89144 2.52587 -0.00002 -0.00003 2.67214 ( 0.21294 4.00000) 4.63208 4.45721 7.58077 -0.00001 -0.00000 2.67205 ( 0.21294 4.00000) 3.08805 10.69729 10.10813 -0.00007 0.00004 2.87287 ( 0.21268 4.00000) 3.08805 0.00001 5.05323 0.00003 -0.00001 2.87289 ( 0.21268 4.00000) 3.08805 3.56576 2.52587 -0.00002 -0.00010 2.67208 ( 0.21294 4.00000) 3.08805 1.78289 7.58077 -0.00004 0.00001 2.67204 ( 0.21294 4.00000) 4.63208 2.67431 10.10813 0.00004 -0.00002 2.87278 ( 0.21268 4.00000) 4.63208 2.67434 5.05323 0.00002 0.00000 2.87274 ( 0.21268 4.00000) 4.63208 6.24009 2.52587 -0.00003 -0.00002 2.67208 ( 0.21294 4.00000) 4.63208 9.80586 7.58077 0.00001 0.00002 2.67205 ( 0.21294 4.00000) 3.08805 5.34864 10.10813 0.00003 0.00004 2.87273 ( 0.21268 4.00000) 3.08805 5.34866 5.05323 0.00003 0.00001 2.87281 ( 0.21268 4.00000) 3.08805 8.91441 2.52587 0.00001 0.00007 2.67216 ( 0.21294 4.00000) 3.08805 7.13154 7.58077 -0.00001 0.00011 2.67202 ( 0.21294 4.00000) 4.63208 8.02296 10.10813 -0.00000 0.00008 2.87282 ( 0.21268 4.00000) 4.63208 8.02299 5.05323 -0.00002 0.00011 2.87284 ( 0.21268 4.00000) 7.72012 0.89144 2.52587 0.00002 -0.00003 2.67216 ( 0.21294 4.00000) 7.72012 4.45721 7.58077 -0.00001 -0.00000 2.67206 ( 0.21294 4.00000) 6.17610 10.69729 10.10813 0.00003 0.00001 2.87279 ( 0.21268 4.00000) 6.17610 0.00001 5.05323 -0.00002 0.00010 2.87285 ( 0.21268 4.00000) 6.17610 3.56576 2.52587 -0.00003 -0.00008 2.67209 ( 0.21294 4.00000) 6.17610 1.78289 7.58077 0.00002 -0.00007 2.67206 ( 0.21294 4.00000) 7.72012 2.67431 10.10813 0.00000 -0.00003 2.87276 ( 0.21268 4.00000) 7.72012 2.67434 5.05323 -0.00002 0.00004 2.87288 ( 0.21268 4.00000) 7.72012 6.24009 2.52587 0.00001 0.00004 2.67205 ( 0.21294 4.00000) 7.72012 9.80586 7.58077 0.00001 0.00007 2.67202 ( 0.21294 4.00000) 6.17610 5.34864 10.10813 0.00002 -0.00004 2.87271 ( 0.21268 4.00000) 6.17610 5.34866 5.05323 -0.00003 0.00005 2.87277 ( 0.21268 4.00000) 6.17610 8.91441 2.52587 -0.00000 0.00001 2.67221 ( 0.21294 4.00000) 6.17610 7.13154 7.58077 0.00001 0.00006 2.67201 ( 0.21294 4.00000) 7.72012 8.02296 10.10813 -0.00002 0.00003 2.87277 ( 0.21268 4.00000) 7.72012 8.02299 5.05323 -0.00003 0.00005 2.87288 ( 0.21268 4.00000) 10.80818 0.89144 2.52587 -0.00000 -0.00006 2.67213 ( 0.21294 4.00000) 10.80818 4.45721 7.58077 0.00001 -0.00002 2.67207 ( 0.21294 4.00000) 9.26415 10.69729 10.10813 -0.00001 0.00005 2.87282 ( 0.21268 4.00000) 9.26415 0.00001 5.05323 0.00001 0.00004 2.87284 ( 0.21268 4.00000) 9.26415 3.56576 2.52587 -0.00001 -0.00007 2.67208 ( 0.21294 4.00000) 9.26415 1.78289 7.58077 -0.00004 -0.00001 2.67202 ( 0.21294 4.00000) 10.80818 2.67431 10.10813 0.00000 0.00002 2.87274 ( 0.21268 4.00000) 10.80818 2.67434 5.05323 0.00006 0.00008 2.87279 ( 0.21268 4.00000) 10.80818 6.24009 2.52587 -0.00001 -0.00004 2.67207 ( 0.21294 4.00000) 10.80818 9.80586 7.58077 -0.00002 0.00004 2.67202 ( 0.21294 4.00000) 9.26415 5.34864 10.10813 0.00003 0.00004 2.87275 ( 0.21268 4.00000) 9.26415 5.34866 5.05323 -0.00001 0.00002 2.87284 ( 0.21268 4.00000) 9.26415 8.91441 2.52587 0.00001 0.00001 2.67216 ( 0.21294 4.00000) 9.26415 7.13154 7.58077 0.00000 0.00009 2.67207 ( 0.21294 4.00000) 10.80818 8.02296 10.10813 -0.00004 0.00005 2.87278 ( 0.21268 4.00000) 10.80818 8.02299 5.05323 -0.00009 0.00006 2.87282 ( 0.21268 4.00000) 1.54402 0.89143 4.40925 0.00001 0.00009 -2.76545 ( -0.08966 4.00000) 1.54402 4.45722 9.46415 0.00000 0.00007 -2.76545 ( -0.08966 4.00000) 0.00000 0.00000 1.91352 -0.00008 0.00004 -2.77626 ( -0.08965 4.00000) 0.00000 10.69730 6.96842 0.00003 0.00015 -2.77635 ( -0.08965 4.00000) 0.00000 3.56575 4.40925 0.00010 -0.00012 -2.76536 ( -0.08966 4.00000) 0.00000 1.78290 9.46415 -0.00008 0.00005 -2.76548 ( -0.08966 4.00000) 1.54402 2.67433 1.91352 -0.00002 0.00007 -2.77631 ( -0.08965 4.00000) 1.54402 2.67433 6.96842 0.00001 0.00006 -2.77616 ( -0.08965 4.00000) 1.54402 6.24008 4.40925 -0.00002 0.00014 -2.76544 ( -0.08966 4.00000) 1.54402 9.80587 9.46415 0.00005 0.00013 -2.76546 ( -0.08966 4.00000) 0.00000 5.34865 1.91352 0.00007 0.00010 -2.77616 ( -0.08965 4.00000) 0.00000 5.34865 6.96842 0.00001 0.00015 -2.77622 ( -0.08965 4.00000) 0.00000 8.91440 4.40925 0.00007 0.00001 -2.76547 ( -0.08966 4.00000) 0.00000 7.13155 9.46415 0.00006 0.00010 -2.76556 ( -0.08966 4.00000) 1.54402 8.02298 1.91352 -0.00003 0.00009 -2.77620 ( -0.08965 4.00000) 1.54402 8.02298 6.96842 -0.00003 0.00011 -2.77616 ( -0.08965 4.00000) 4.63208 0.89143 4.40925 0.00004 -0.00001 -2.76549 ( -0.08966 4.00000) 4.63208 4.45722 9.46415 0.00003 0.00003 -2.76560 ( -0.08966 4.00000) 3.08805 0.00000 1.91352 -0.00002 0.00005 -2.77617 ( -0.08965 4.00000) 3.08805 10.69730 6.96842 -0.00002 0.00010 -2.77625 ( -0.08965 4.00000) 3.08805 3.56575 4.40925 0.00007 -0.00003 -2.76549 ( -0.08966 4.00000) 3.08805 1.78290 9.46415 -0.00008 0.00003 -2.76543 ( -0.08966 4.00000) 4.63208 2.67433 1.91352 0.00010 0.00011 -2.77636 ( -0.08965 4.00000) 4.63208 2.67433 6.96842 -0.00008 0.00002 -2.77626 ( -0.08965 4.00000) 4.63208 6.24008 4.40925 0.00006 -0.00012 -2.76556 ( -0.08966 4.00000) 4.63208 9.80587 9.46415 0.00000 -0.00000 -2.76546 ( -0.08966 4.00000) 3.08805 5.34865 1.91352 0.00012 0.00028 -2.77630 ( -0.08965 4.00000) 3.08805 5.34865 6.96842 0.00001 0.00007 -2.77629 ( -0.08965 4.00000) 3.08805 8.91440 4.40925 0.00013 0.00016 -2.76546 ( -0.08966 4.00000) 3.08805 7.13155 9.46415 0.00003 0.00010 -2.76548 ( -0.08966 4.00000) 4.63208 8.02298 1.91352 0.00005 0.00019 -2.77625 ( -0.08965 4.00000) 4.63208 8.02298 6.96842 0.00003 0.00016 -2.77635 ( -0.08965 4.00000) 7.72012 0.89143 4.40925 0.00007 0.00004 -2.76533 ( -0.08966 4.00000) 7.72012 4.45722 9.46415 0.00003 0.00008 -2.76549 ( -0.08966 4.00000) 6.17610 0.00000 1.91352 0.00005 0.00004 -2.77609 ( -0.08965 4.00000) 6.17610 10.69730 6.96842 -0.00001 0.00022 -2.77619 ( -0.08965 4.00000) 6.17610 3.56575 4.40925 0.00000 -0.00012 -2.76544 ( -0.08966 4.00000) 6.17610 1.78290 9.46415 -0.00009 0.00005 -2.76544 ( -0.08966 4.00000) 7.72012 2.67433 1.91352 -0.00001 0.00009 -2.77625 ( -0.08965 4.00000) 7.72012 2.67433 6.96842 0.00001 0.00013 -2.77616 ( -0.08965 4.00000) 7.72012 6.24008 4.40925 -0.00000 0.00009 -2.76548 ( -0.08966 4.00000) 7.72012 9.80587 9.46415 -0.00002 0.00007 -2.76547 ( -0.08966 4.00000) 6.17610 5.34865 1.91352 0.00002 0.00009 -2.77632 ( -0.08965 4.00000) 6.17610 5.34865 6.96842 -0.00002 0.00010 -2.77632 ( -0.08965 4.00000) 6.17610 8.91440 4.40925 0.00008 0.00000 -2.76541 ( -0.08966 4.00000) 6.17610 7.13155 9.46415 0.00000 0.00012 -2.76558 ( -0.08966 4.00000) 7.72012 8.02298 1.91352 -0.00009 0.00005 -2.77621 ( -0.08965 4.00000) 7.72012 8.02298 6.96842 -0.00001 0.00005 -2.77624 ( -0.08965 4.00000) 10.80818 0.89143 4.40925 0.00003 -0.00007 -2.76554 ( -0.08966 4.00000) 10.80818 4.45722 9.46415 0.00001 0.00005 -2.76555 ( -0.08966 4.00000) 9.26415 0.00000 1.91352 0.00004 0.00015 -2.77622 ( -0.08965 4.00000) 9.26415 10.69730 6.96842 -0.00001 0.00005 -2.77621 ( -0.08965 4.00000) 9.26415 3.56575 4.40925 0.00006 -0.00008 -2.76540 ( -0.08966 4.00000) 9.26415 1.78290 9.46415 -0.00001 0.00008 -2.76545 ( -0.08966 4.00000) 10.80818 2.67433 1.91352 0.00011 0.00018 -2.77633 ( -0.08965 4.00000) 10.80818 2.67433 6.96842 0.00007 0.00012 -2.77629 ( -0.08965 4.00000) 10.80818 6.24008 4.40925 0.00000 -0.00010 -2.76548 ( -0.08966 4.00000) 10.80818 9.80587 9.46415 -0.00003 0.00000 -2.76557 ( -0.08966 4.00000) 9.26415 5.34865 1.91352 0.00004 0.00018 -2.77633 ( -0.08965 4.00000) 9.26415 5.34865 6.96842 -0.00006 0.00008 -2.77629 ( -0.08965 4.00000) 9.26415 8.91440 4.40925 0.00011 0.00002 -2.76554 ( -0.08966 4.00000) 9.26415 7.13155 9.46415 0.00006 0.00005 -2.76544 ( -0.08966 4.00000) 10.80818 8.02298 1.91352 -0.00002 0.00014 -2.77637 ( -0.08965 4.00000) 10.80818 8.02298 6.96842 -0.00006 0.00011 -2.77639 ( -0.08965 4.00000) ----------------------------------------------------------------------------------------- total drift (improves with k-points): 0.00097 0.00548 0.10064 -------------------------------------------------------------------------------------------------------- MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT) ------------------------------------------------------ 7.008517 0.000029 -0.000016 0.000025 7.004613 -0.000093 -0.000018 -0.000071 7.324773 ------------------------------------------------------ -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT) ------------------------------------------------------ 7.008517 0.000029 -0.000016 0.000025 7.004613 -0.000093 -0.000018 -0.000071 7.324773 ------------------------------------------------------ PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst) XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------- x -0.00122 0.00069 0.00066 0.00021 -0.00024 48.57087 y -0.00262 0.00145 0.00091 0.00051 48.56514 -0.00000 z 43.49838 43.49677 -81.45081 -0.00077 -0.00258 -0.00053 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 -0.00000 0.58254 y -0.00003 0.00002 0.00001 0.00001 0.58247 -0.00000 z 0.52170 0.52168 -0.97689 -0.00001 -0.00003 -0.00001 BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output) --------------------------------------------------------------------------------- ion 1 1 2.67808 -0.00000 0.00001 2 0.00002 2.67788 -0.00007 3 0.00003 -0.00007 2.67135 ion 2 1 2.67810 -0.00001 -0.00003 2 -0.00001 2.67792 0.00007 3 -0.00003 -0.00003 2.67125 ion 3 1 2.66944 0.00003 0.00001 2 0.00000 2.66921 0.00004 3 -0.00000 -0.00004 2.87200 ion 4 1 2.66943 0.00001 0.00004 2 -0.00001 2.66929 0.00004 3 0.00000 0.00003 2.87201 ion 5 1 2.67808 0.00002 0.00004 2 0.00002 2.67787 -0.00005 3 0.00001 -0.00012 2.67131 ion 6 1 2.67812 -0.00000 -0.00003 2 0.00001 2.67785 -0.00005 3 -0.00001 -0.00009 2.67123 ion 7 1 2.66945 0.00002 -0.00002 2 0.00003 2.66925 -0.00008 3 0.00002 -0.00008 2.87193 ion 8 1 2.66944 0.00001 -0.00001 2 0.00000 2.66924 -0.00006 3 -0.00004 -0.00004 2.87207 ion 9 1 2.67812 -0.00001 0.00001 2 -0.00001 2.67788 -0.00010 3 -0.00001 0.00000 2.67127 ion 10 1 2.67815 0.00002 -0.00004 2 -0.00000 2.67790 -0.00002 3 -0.00002 -0.00001 2.67126 ion 11 1 2.66944 0.00001 0.00001 2 0.00005 2.66922 -0.00007 3 0.00004 -0.00008 2.87191 ion 12 1 2.66941 0.00001 0.00000 2 -0.00000 2.66928 -0.00003 3 -0.00001 0.00004 2.87204 ion 13 1 2.67808 0.00000 0.00001 2 -0.00000 2.67789 -0.00005 3 0.00003 -0.00003 2.67137 ion 14 1 2.67809 0.00000 -0.00004 2 0.00003 2.67790 0.00005 3 0.00007 -0.00002 2.67127 ion 15 1 2.66942 -0.00002 -0.00001 2 -0.00002 2.66918 -0.00002 3 0.00003 0.00000 2.87198 ion 16 1 2.66946 -0.00001 0.00002 2 0.00001 2.66924 -0.00001 3 -0.00004 0.00004 2.87215 ion 17 1 2.67808 -0.00001 0.00004 2 -0.00002 2.67787 -0.00003 3 -0.00003 -0.00008 2.67135 ion 18 1 2.67810 0.00000 -0.00001 2 0.00002 2.67791 0.00002 3 -0.00002 -0.00005 2.67127 ion 19 1 2.66945 0.00003 -0.00002 2 -0.00002 2.66925 0.00002 3 -0.00007 -0.00001 2.87208 ion 20 1 2.66949 0.00001 0.00002 2 -0.00005 2.66923 0.00001 3 0.00002 -0.00005 2.87210 ion 21 1 2.67808 0.00007 0.00002 2 -0.00001 2.67786 -0.00003 3 -0.00002 -0.00014 2.67129 ion 22 1 2.67814 -0.00002 -0.00001 2 0.00002 2.67789 -0.00002 3 -0.00005 -0.00003 2.67125 ion 23 1 2.66942 0.00004 0.00000 2 0.00001 2.66924 -0.00006 3 0.00004 -0.00006 2.87199 ion 24 1 2.66944 0.00002 -0.00001 2 0.00001 2.66926 -0.00005 3 0.00001 -0.00004 2.87196 ion 25 1 2.67808 -0.00004 0.00000 2 0.00000 2.67785 -0.00007 3 -0.00004 -0.00006 2.67130 ion 26 1 2.67813 0.00002 -0.00002 2 -0.00001 2.67791 -0.00003 3 0.00000 -0.00002 2.67127 ion 27 1 2.66939 0.00006 0.00002 2 0.00002 2.66921 -0.00005 3 0.00002 -0.00000 2.87195 ion 28 1 2.66944 -0.00003 -0.00003 2 0.00004 2.66925 -0.00002 3 0.00003 -0.00003 2.87203 ion 29 1 2.67807 -0.00001 -0.00000 2 -0.00004 2.67794 -0.00004 3 0.00001 0.00003 2.67137 ion 30 1 2.67805 0.00000 -0.00002 2 -0.00001 2.67791 0.00000 3 -0.00002 0.00007 2.67123 ion 31 1 2.66939 -0.00000 -0.00001 2 0.00002 2.66920 0.00001 3 -0.00001 0.00003 2.87203 ion 32 1 2.66942 0.00002 -0.00000 2 0.00002 2.66923 -0.00000 3 -0.00003 0.00007 2.87205 ion 33 1 2.67807 0.00002 0.00001 2 0.00001 2.67787 -0.00006 3 0.00001 -0.00008 2.67138 ion 34 1 2.67806 0.00002 -0.00001 2 0.00002 2.67791 0.00005 3 -0.00002 -0.00005 2.67127 ion 35 1 2.66946 0.00001 0.00001 2 0.00001 2.66923 0.00002 3 0.00002 -0.00003 2.87200 ion 36 1 2.66940 0.00004 0.00003 2 0.00002 2.66928 -0.00001 3 -0.00003 0.00006 2.87206 ion 37 1 2.67807 0.00000 0.00001 2 0.00002 2.67786 -0.00005 3 -0.00004 -0.00013 2.67131 ion 38 1 2.67815 -0.00000 -0.00006 2 -0.00000 2.67784 0.00000 3 0.00001 -0.00011 2.67128 ion 39 1 2.66946 -0.00003 0.00000 2 0.00001 2.66926 -0.00008 3 -0.00001 -0.00007 2.87197 ion 40 1 2.66942 -0.00001 0.00001 2 0.00004 2.66926 -0.00004 3 -0.00003 -0.00000 2.87209 ion 41 1 2.67807 -0.00004 0.00002 2 0.00004 2.67788 -0.00011 3 0.00000 -0.00000 2.67126 ion 42 1 2.67811 -0.00001 0.00001 2 0.00002 2.67789 -0.00004 3 0.00000 0.00003 2.67123 ion 43 1 2.66940 0.00002 -0.00001 2 0.00001 2.66917 -0.00009 3 0.00001 -0.00009 2.87193 ion 44 1 2.66940 0.00002 -0.00001 2 -0.00002 2.66931 -0.00000 3 -0.00003 0.00001 2.87198 ion 45 1 2.67806 -0.00001 0.00002 2 0.00000 2.67788 -0.00003 3 -0.00001 -0.00003 2.67142 ion 46 1 2.67809 0.00002 -0.00001 2 0.00004 2.67788 0.00005 3 0.00001 0.00002 2.67122 ion 47 1 2.66940 0.00000 -0.00001 2 0.00001 2.66919 -0.00001 3 -0.00003 -0.00002 2.87199 ion 48 1 2.66944 0.00002 0.00000 2 0.00003 2.66922 -0.00001 3 -0.00004 0.00000 2.87210 ion 49 1 2.67808 -0.00001 -0.00002 2 0.00001 2.67786 0.00001 3 -0.00001 -0.00011 2.67135 ion 50 1 2.67808 -0.00001 -0.00003 2 0.00004 2.67791 0.00007 3 0.00001 -0.00006 2.67128 ion 51 1 2.66945 0.00008 -0.00004 2 -0.00002 2.66918 0.00005 3 -0.00002 0.00001 2.87204 ion 52 1 2.66945 -0.00001 0.00000 2 0.00001 2.66921 -0.00001 3 0.00000 0.00000 2.87206 ion 53 1 2.67804 0.00001 0.00003 2 0.00003 2.67789 -0.00003 3 -0.00002 -0.00011 2.67129 ion 54 1 2.67813 -0.00002 0.00000 2 -0.00002 2.67786 -0.00008 3 -0.00005 -0.00005 2.67123 ion 55 1 2.66940 -0.00001 0.00001 2 0.00004 2.66925 -0.00005 3 -0.00001 -0.00003 2.87196 ion 56 1 2.66943 0.00002 0.00002 2 0.00002 2.66925 -0.00008 3 0.00005 0.00004 2.87200 ion 57 1 2.67807 -0.00001 0.00001 2 0.00007 2.67788 0.00000 3 -0.00002 -0.00008 2.67128 ion 58 1 2.67812 0.00001 -0.00003 2 0.00001 2.67788 -0.00006 3 -0.00003 0.00000 2.67124 ion 59 1 2.66941 0.00004 -0.00002 2 0.00002 2.66924 -0.00010 3 0.00002 -0.00001 2.87196 ion 60 1 2.66943 0.00001 0.00000 2 -0.00001 2.66924 -0.00005 3 -0.00002 -0.00002 2.87205 ion 61 1 2.67807 0.00003 0.00002 2 -0.00005 2.67786 -0.00002 3 0.00001 -0.00004 2.67137 ion 62 1 2.67808 0.00001 -0.00004 2 -0.00004 2.67792 0.00004 3 -0.00001 0.00005 2.67128 ion 63 1 2.66940 0.00001 0.00001 2 0.00004 2.66919 0.00001 3 -0.00004 0.00001 2.87199 ion 64 1 2.66942 0.00000 -0.00004 2 0.00004 2.66922 -0.00006 3 -0.00010 0.00001 2.87203 ion 65 1 -2.69269 0.00011 -0.00002 2 -0.00003 -2.69246 0.00005 3 -0.00000 0.00005 -2.76624 ion 66 1 -2.69283 0.00001 0.00001 2 -0.00006 -2.69252 0.00002 3 -0.00000 0.00003 -2.76624 ion 67 1 -2.65491 -0.00006 0.00001 2 -0.00002 -2.65447 -0.00002 3 -0.00009 -0.00000 -2.77705 ion 68 1 -2.65478 -0.00001 -0.00000 2 0.00001 -2.65472 0.00001 3 0.00002 0.00011 -2.77714 ion 69 1 -2.69276 -0.00003 -0.00002 2 0.00002 -2.69261 -0.00002 3 0.00009 -0.00017 -2.76615 ion 70 1 -2.69278 -0.00003 -0.00002 2 -0.00006 -2.69245 0.00003 3 -0.00009 0.00001 -2.76626 ion 71 1 -2.65486 -0.00005 0.00004 2 -0.00006 -2.65454 0.00004 3 -0.00003 0.00003 -2.77709 ion 72 1 -2.65470 0.00000 -0.00005 2 -0.00002 -2.65475 0.00009 3 0.00001 0.00002 -2.77694 ion 73 1 -2.69270 -0.00001 0.00001 2 -0.00006 -2.69245 0.00016 3 -0.00003 0.00010 -2.76623 ion 74 1 -2.69270 -0.00002 -0.00000 2 0.00005 -2.69250 0.00001 3 0.00005 0.00009 -2.76624 ion 75 1 -2.65486 -0.00002 0.00001 2 -0.00001 -2.65459 -0.00003 3 0.00007 0.00006 -2.77695 ion 76 1 -2.65467 0.00001 0.00003 2 0.00000 -2.65457 0.00008 3 0.00001 0.00011 -2.77700 ion 77 1 -2.69263 -0.00008 0.00003 2 -0.00006 -2.69255 0.00004 3 0.00006 -0.00003 -2.76626 ion 78 1 -2.69272 0.00006 0.00005 2 0.00005 -2.69255 0.00004 3 0.00005 0.00006 -2.76635 ion 79 1 -2.65480 -0.00004 0.00009 2 -0.00003 -2.65455 0.00005 3 -0.00004 0.00005 -2.77699 ion 80 1 -2.65468 0.00001 -0.00003 2 -0.00001 -2.65458 0.00016 3 -0.00004 0.00007 -2.77694 ion 81 1 -2.69267 -0.00002 0.00000 2 -0.00005 -2.69256 -0.00001 3 0.00004 -0.00005 -2.76628 ion 82 1 -2.69275 -0.00001 0.00000 2 -0.00006 -2.69252 -0.00000 3 0.00002 -0.00001 -2.76638 ion 83 1 -2.65496 -0.00002 -0.00001 2 -0.00002 -2.65451 -0.00002 3 -0.00003 0.00001 -2.77696 ion 84 1 -2.65474 -0.00000 0.00003 2 0.00001 -2.65467 0.00006 3 -0.00002 0.00005 -2.77704 ion 85 1 -2.69273 0.00000 0.00002 2 0.00004 -2.69251 0.00001 3 0.00006 -0.00008 -2.76627 ion 86 1 -2.69280 -0.00001 -0.00003 2 -0.00002 -2.69247 -0.00001 3 -0.00009 -0.00001 -2.76621 ion 87 1 -2.65486 0.00006 -0.00003 2 -0.00008 -2.65463 -0.00009 3 0.00009 0.00007 -2.77715 ion 88 1 -2.65470 -0.00001 -0.00002 2 0.00003 -2.65465 0.00003 3 -0.00008 -0.00002 -2.77705 ion 89 1 -2.69271 -0.00008 0.00003 2 -0.00002 -2.69257 0.00012 3 0.00005 -0.00016 -2.76635 ion 90 1 -2.69274 -0.00006 -0.00002 2 0.00007 -2.69251 -0.00002 3 -0.00001 -0.00005 -2.76624 ion 91 1 -2.65486 -0.00000 -0.00005 2 0.00001 -2.65460 -0.00000 3 0.00011 0.00024 -2.77709 ion 92 1 -2.65468 0.00002 -0.00000 2 0.00004 -2.65464 0.00002 3 -0.00000 0.00003 -2.77708 ion 93 1 -2.69266 -0.00005 -0.00002 2 -0.00011 -2.69250 -0.00004 3 0.00012 0.00012 -2.76624 ion 94 1 -2.69274 -0.00004 0.00002 2 0.00005 -2.69254 0.00010 3 0.00002 0.00005 -2.76627 ion 95 1 -2.65476 -0.00004 0.00001 2 -0.00002 -2.65452 -0.00001 3 0.00005 0.00014 -2.77704 ion 96 1 -2.65472 0.00006 -0.00002 2 -0.00002 -2.65464 -0.00002 3 0.00002 0.00012 -2.77714 ion 97 1 -2.69268 0.00004 0.00003 2 0.00006 -2.69245 0.00005 3 0.00007 -0.00001 -2.76612 ion 98 1 -2.69281 0.00005 -0.00001 2 -0.00002 -2.69244 0.00007 3 0.00002 0.00004 -2.76627 ion 99 1 -2.65491 -0.00005 0.00005 2 0.00004 -2.65454 0.00000 3 0.00004 -0.00000 -2.77688 ion 100 1 -2.65473 0.00005 0.00006 2 0.00000 -2.65467 0.00004 3 -0.00001 0.00018 -2.77698 ion 101 1 -2.69275 -0.00000 -0.00002 2 0.00002 -2.69257 0.00006 3 -0.00001 -0.00017 -2.76623 ion 102 1 -2.69278 0.00003 0.00002 2 0.00001 -2.69249 -0.00000 3 -0.00010 0.00001 -2.76623 ion 103 1 -2.65485 -0.00004 0.00006 2 -0.00012 -2.65457 0.00002 3 -0.00001 0.00005 -2.77704 ion 104 1 -2.65477 0.00001 -0.00003 2 0.00013 -2.65471 0.00001 3 0.00000 0.00009 -2.77694 ion 105 1 -2.69274 0.00010 -0.00003 2 -0.00002 -2.69242 -0.00003 3 -0.00001 0.00005 -2.76626 ion 106 1 -2.69278 -0.00005 -0.00004 2 0.00006 -2.69257 0.00004 3 -0.00002 0.00002 -2.76626 ion 107 1 -2.65488 -0.00003 0.00000 2 -0.00008 -2.65451 -0.00008 3 0.00002 0.00005 -2.77711 ion 108 1 -2.65474 -0.00002 -0.00001 2 0.00001 -2.65466 0.00009 3 -0.00003 0.00006 -2.77710 ion 109 1 -2.69270 -0.00007 -0.00006 2 0.00004 -2.69256 0.00008 3 0.00007 -0.00004 -2.76619 ion 110 1 -2.69271 -0.00002 0.00003 2 -0.00006 -2.69251 -0.00003 3 -0.00001 0.00007 -2.76637 ion 111 1 -2.65480 -0.00005 0.00003 2 -0.00003 -2.65457 0.00007 3 -0.00009 0.00001 -2.77699 ion 112 1 -2.65473 -0.00002 -0.00002 2 -0.00002 -2.65465 0.00009 3 -0.00001 0.00000 -2.77702 ion 113 1 -2.69274 -0.00006 0.00009 2 -0.00007 -2.69248 0.00004 3 0.00002 -0.00011 -2.76632 ion 114 1 -2.69284 0.00006 -0.00002 2 -0.00007 -2.69248 0.00002 3 0.00000 0.00000 -2.76633 ion 115 1 -2.65494 0.00002 -0.00003 2 0.00000 -2.65455 -0.00006 3 0.00003 0.00011 -2.77700 ion 116 1 -2.65475 0.00002 0.00003 2 -0.00002 -2.65470 0.00011 3 -0.00002 0.00001 -2.77700 ion 117 1 -2.69267 -0.00001 -0.00001 2 -0.00001 -2.69250 0.00002 3 0.00005 -0.00012 -2.76619 ion 118 1 -2.69283 -0.00003 -0.00002 2 -0.00003 -2.69245 0.00007 3 -0.00002 0.00004 -2.76624 ion 119 1 -2.65484 -0.00008 -0.00001 2 -0.00004 -2.65446 -0.00003 3 0.00010 0.00014 -2.77711 ion 120 1 -2.65470 -0.00001 -0.00001 2 0.00012 -2.65471 -0.00001 3 0.00006 0.00008 -2.77708 ion 121 1 -2.69266 0.00001 0.00006 2 0.00003 -2.69255 0.00001 3 -0.00000 -0.00015 -2.76626 ion 122 1 -2.69276 -0.00002 -0.00003 2 0.00006 -2.69260 0.00006 3 -0.00003 -0.00004 -2.76636 ion 123 1 -2.65483 -0.00001 0.00002 2 -0.00015 -2.65456 -0.00006 3 0.00003 0.00014 -2.77712 ion 124 1 -2.65468 0.00002 -0.00002 2 -0.00003 -2.65460 0.00005 3 -0.00007 0.00003 -2.77708 ion 125 1 -2.69266 0.00001 0.00000 2 -0.00002 -2.69251 0.00000 3 0.00010 -0.00002 -2.76632 ion 126 1 -2.69274 -0.00001 0.00001 2 0.00001 -2.69261 -0.00007 3 0.00005 0.00000 -2.76623 ion 127 1 -2.65480 0.00003 0.00001 2 -0.00001 -2.65461 0.00001 3 -0.00003 0.00010 -2.77716 ion 128 1 -2.65470 0.00001 -0.00001 2 0.00000 -2.65457 0.00000 3 -0.00007 0.00007 -2.77718 -------------------------------------------------------------------------------------------------------- LOOP+: cpu time 9976.2052: real time 9994.0305 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): 10019.678 User time (sec): 9902.644 System time (sec): 117.034 Elapsed time (sec): 10037.958 Maximum memory used (kb): 11815420. Average memory used (kb): N/A Minor page faults: 24837001 Major page faults: 0 Voluntary context switches: 188002