vasp.6.4.2 20Jul23 (build Jun 11 2024 05:00:41) complex executed on LinuxNV date 2024.11.24 02:01:29 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 0.249- 71 1.89 67 1.89 83 1.89 65 1.93 7 3.08 3 3.08 19 3.08 5 3.09 21 3.09 13 3.09 29 3.09 17 3.09 49 3.09 8 3.09 20 3.09 4 3.09 2 0.125 0.417 0.751- 66 1.87 72 1.90 76 1.90 92 1.90 6 3.09 14 3.09 22 3.09 30 3.09 18 3.09 50 3.09 7 3.09 11 3.09 27 3.09 8 3.10 12 3.10 28 3.10 3 0.000 0.000 0.000- 67 1.90 74 1.90 122 1.90 70 1.90 1 3.08 49 3.08 13 3.08 15 3.09 7 3.09 55 3.09 63 3.09 19 3.09 51 3.09 6 3.09 58 3.09 10 3.09 4 0.000 0.000 0.499- 77 1.88 65 1.88 113 1.88 68 1.89 8 3.09 56 3.09 16 3.09 64 3.09 20 3.09 52 3.09 49 3.09 1 3.09 13 3.09 6 3.10 58 3.10 10 3.10 5 0.000 0.333 0.249- 71 1.89 119 1.89 75 1.89 69 1.93 7 3.08 55 3.08 11 3.08 49 3.09 1 3.09 9 3.09 57 3.09 21 3.09 53 3.09 56 3.09 8 3.09 12 3.09 6 0.000 0.167 0.751- 70 1.87 68 1.90 72 1.90 120 1.90 2 3.09 10 3.09 50 3.09 58 3.09 54 3.09 22 3.09 3 3.09 55 3.09 7 3.09 4 3.10 56 3.10 8 3.10 7 0.125 0.250 0.000- 71 1.90 70 1.90 86 1.90 66 1.90 1 3.08 5 3.08 21 3.08 11 3.09 19 3.09 3 3.09 27 3.09 23 3.09 55 3.09 2 3.09 22 3.09 6 3.09 8 0.125 0.250 0.499- 65 1.88 69 1.88 85 1.88 72 1.89 4 3.09 20 3.09 12 3.09 28 3.09 24 3.09 56 3.09 1 3.09 21 3.09 5 3.09 2 3.10 22 3.10 6 3.10 9 0.125 0.583 0.249- 75 1.89 91 1.89 79 1.89 73 1.93 11 3.08 27 3.08 15 3.08 5 3.09 21 3.09 13 3.09 29 3.09 25 3.09 57 3.09 12 3.09 28 3.09 16 3.09 10 0.125 0.917 0.751- 74 1.87 80 1.90 68 1.90 84 1.90 6 3.09 14 3.09 22 3.09 30 3.09 26 3.09 58 3.09 15 3.09 3 3.09 19 3.09 16 3.10 4 3.10 20 3.10 11 0.000 0.500 0.000- 75 1.90 66 1.90 114 1.90 78 1.90 9 3.08 57 3.08 5 3.08 15 3.09 55 3.09 7 3.09 63 3.09 59 3.09 27 3.09 14 3.09 2 3.09 50 3.09 12 0.000 0.500 0.499- 69 1.88 73 1.88 121 1.88 76 1.89 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 3.10 2 3.10 50 3.10 13 0.000 0.833 0.249- 79 1.89 127 1.89 67 1.89 77 1.93 15 3.08 63 3.08 3 3.08 57 3.09 9 3.09 1 3.09 49 3.09 61 3.09 29 3.09 16 3.09 64 3.09 4 3.09 14 0.000 0.667 0.751- 78 1.87 76 1.90 80 1.90 128 1.90 2 3.09 10 3.09 50 3.09 58 3.09 30 3.09 62 3.09 11 3.09 15 3.09 63 3.09 12 3.10 16 3.10 64 3.10 15 0.125 0.750 0.000- 79 1.90 78 1.90 94 1.90 74 1.90 13 3.08 29 3.08 9 3.08 3 3.09 19 3.09 27 3.09 11 3.09 31 3.09 63 3.09 10 3.09 14 3.09 30 3.09 16 0.125 0.750 0.499- 73 1.88 77 1.88 93 1.88 80 1.89 12 3.09 28 3.09 20 3.09 4 3.09 32 3.09 64 3.09 13 3.09 29 3.09 9 3.09 10 3.10 14 3.10 30 3.10 17 0.375 0.083 0.249- 87 1.89 83 1.89 99 1.89 81 1.93 23 3.08 19 3.08 35 3.08 21 3.09 37 3.09 29 3.09 45 3.09 33 3.09 1 3.09 24 3.09 20 3.09 36 3.09 18 0.375 0.417 0.751- 82 1.87 88 1.90 92 1.90 108 1.90 22 3.09 30 3.09 38 3.09 46 3.09 2 3.09 34 3.09 23 3.09 43 3.09 27 3.09 24 3.10 44 3.10 28 3.10 19 0.250 0.000 0.000- 83 1.90 74 1.90 90 1.90 86 1.90 1 3.08 17 3.08 29 3.08 7 3.09 23 3.09 15 3.09 31 3.09 3 3.09 35 3.09 22 3.09 26 3.09 10 3.09 20 0.250 0.000 0.499- 93 1.88 81 1.88 65 1.88 84 1.89 8 3.09 24 3.09 16 3.09 32 3.09 4 3.09 36 3.09 17 3.09 1 3.09 29 3.09 22 3.10 26 3.10 10 3.10 21 0.250 0.333 0.249- 71 1.89 87 1.89 91 1.89 85 1.93 7 3.08 23 3.08 27 3.08 1 3.09 17 3.09 25 3.09 9 3.09 5 3.09 37 3.09 24 3.09 8 3.09 28 3.09 22 0.250 0.167 0.751- 86 1.87 84 1.90 72 1.90 88 1.90 2 3.09 10 3.09 18 3.09 26 3.09 6 3.09 38 3.09 19 3.09 7 3.09 23 3.09 20 3.10 8 3.10 24 3.10 23 0.375 0.250 0.000- 87 1.90 86 1.90 102 1.90 82 1.90 17 3.08 21 3.08 37 3.08 27 3.09 35 3.09 19 3.09 43 3.09 39 3.09 7 3.09 18 3.09 22 3.09 38 3.09 24 0.375 0.250 0.499- 81 1.88 85 1.88 101 1.88 88 1.89 20 3.09 36 3.09 28 3.09 44 3.09 40 3.09 8 3.09 17 3.09 21 3.09 37 3.09 18 3.10 22 3.10 38 3.10 25 0.375 0.583 0.249- 91 1.89 107 1.89 95 1.89 89 1.93 27 3.08 43 3.08 31 3.08 21 3.09 37 3.09 29 3.09 45 3.09 9 3.09 41 3.09 44 3.09 28 3.09 32 3.09 26 0.375 0.917 0.751- 90 1.87 96 1.90 84 1.90 100 1.90 22 3.09 30 3.09 38 3.09 46 3.09 42 3.09 10 3.09 31 3.09 35 3.09 19 3.09 32 3.10 36 3.10 20 3.10 27 0.250 0.500 0.000- 91 1.90 82 1.90 66 1.90 94 1.90 9 3.08 25 3.08 21 3.08 7 3.09 23 3.09 15 3.09 31 3.09 11 3.09 43 3.09 30 3.09 2 3.09 18 3.09 28 0.250 0.500 0.499- 85 1.88 73 1.88 89 1.88 92 1.89 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 3.10 2 3.10 18 3.10 29 0.250 0.833 0.249- 79 1.89 95 1.89 83 1.89 93 1.93 15 3.08 31 3.08 19 3.08 25 3.09 9 3.09 17 3.09 1 3.09 13 3.09 45 3.09 32 3.09 16 3.09 20 3.09 30 0.250 0.667 0.751- 94 1.87 92 1.90 80 1.90 96 1.90 2 3.09 10 3.09 18 3.09 26 3.09 14 3.09 46 3.09 27 3.09 31 3.09 15 3.09 28 3.10 32 3.10 16 3.10 31 0.375 0.750 0.000- 95 1.90 94 1.90 110 1.90 90 1.90 29 3.08 45 3.08 25 3.08 19 3.09 35 3.09 43 3.09 27 3.09 15 3.09 47 3.09 26 3.09 46 3.09 30 3.09 32 0.375 0.750 0.499- 89 1.88 93 1.88 109 1.88 96 1.89 28 3.09 44 3.09 36 3.09 20 3.09 16 3.09 48 3.09 45 3.09 29 3.09 25 3.09 26 3.10 46 3.10 30 3.10 33 0.625 0.083 0.249- 103 1.89 99 1.89 115 1.89 97 1.93 39 3.08 35 3.08 51 3.08 37 3.09 53 3.09 45 3.09 61 3.09 49 3.09 17 3.09 40 3.09 36 3.09 52 3.09 34 0.625 0.417 0.751- 98 1.87 104 1.90 108 1.90 124 1.90 38 3.09 46 3.09 54 3.09 62 3.09 18 3.09 50 3.09 39 3.09 59 3.09 43 3.09 40 3.10 60 3.10 44 3.10 35 0.500 0.000 0.000- 99 1.90 90 1.90 106 1.90 102 1.90 17 3.08 33 3.08 45 3.08 23 3.09 39 3.09 31 3.09 47 3.09 19 3.09 51 3.09 38 3.09 42 3.09 26 3.09 36 0.500 0.000 0.499- 109 1.88 97 1.88 81 1.88 100 1.89 24 3.09 40 3.09 32 3.09 48 3.09 20 3.09 52 3.09 33 3.09 17 3.09 45 3.09 38 3.10 42 3.10 26 3.10 37 0.500 0.333 0.249- 87 1.89 103 1.89 107 1.89 101 1.93 23 3.08 39 3.08 43 3.08 17 3.09 33 3.09 41 3.09 25 3.09 21 3.09 53 3.09 40 3.09 24 3.09 44 3.09 38 0.500 0.167 0.751- 102 1.87 100 1.90 88 1.90 104 1.90 18 3.09 26 3.09 34 3.09 42 3.09 22 3.09 54 3.09 35 3.09 23 3.09 39 3.09 36 3.10 24 3.10 40 3.10 39 0.625 0.250 0.000- 103 1.90 102 1.90 118 1.90 98 1.90 33 3.08 37 3.08 53 3.08 43 3.09 51 3.09 35 3.09 59 3.09 55 3.09 23 3.09 34 3.09 38 3.09 54 3.09 40 0.625 0.250 0.499- 97 1.88 101 1.88 117 1.88 104 1.89 36 3.09 52 3.09 44 3.09 60 3.09 56 3.09 24 3.09 33 3.09 37 3.09 53 3.09 34 3.10 38 3.10 54 3.10 41 0.625 0.583 0.249- 107 1.89 123 1.89 111 1.89 105 1.93 43 3.08 59 3.08 47 3.08 37 3.09 53 3.09 45 3.09 61 3.09 25 3.09 57 3.09 60 3.09 44 3.09 48 3.09 42 0.625 0.917 0.751- 106 1.87 112 1.90 100 1.90 116 1.90 38 3.09 46 3.09 54 3.09 62 3.09 58 3.09 26 3.09 47 3.09 51 3.09 35 3.09 48 3.10 52 3.10 36 3.10 43 0.500 0.500 0.000- 107 1.90 98 1.90 82 1.90 110 1.90 25 3.08 41 3.08 37 3.08 23 3.09 39 3.09 31 3.09 47 3.09 27 3.09 59 3.09 46 3.09 18 3.09 34 3.09 44 0.500 0.500 0.499- 101 1.88 89 1.88 105 1.88 108 1.89 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 3.10 18 3.10 34 3.10 45 0.500 0.833 0.249- 95 1.89 111 1.89 99 1.89 109 1.93 31 3.08 47 3.08 35 3.08 41 3.09 25 3.09 33 3.09 17 3.09 29 3.09 61 3.09 48 3.09 32 3.09 36 3.09 46 0.500 0.667 0.751- 110 1.87 108 1.90 96 1.90 112 1.90 18 3.09 26 3.09 34 3.09 42 3.09 30 3.09 62 3.09 43 3.09 47 3.09 31 3.09 44 3.10 48 3.10 32 3.10 47 0.625 0.750 0.000- 111 1.90 110 1.90 126 1.90 106 1.90 45 3.08 61 3.08 41 3.08 35 3.09 51 3.09 59 3.09 43 3.09 31 3.09 63 3.09 42 3.09 62 3.09 46 3.09 48 0.625 0.750 0.499- 105 1.88 109 1.88 125 1.88 112 1.89 44 3.09 60 3.09 52 3.09 36 3.09 32 3.09 64 3.09 61 3.09 45 3.09 41 3.09 42 3.10 62 3.10 46 3.10 49 0.875 0.083 0.249- 119 1.89 115 1.89 67 1.89 113 1.93 55 3.08 51 3.08 3 3.08 53 3.09 5 3.09 13 3.09 61 3.09 1 3.09 33 3.09 56 3.09 4 3.09 52 3.09 50 0.875 0.417 0.751- 114 1.87 120 1.90 76 1.90 124 1.90 6 3.09 14 3.09 54 3.09 62 3.09 2 3.09 34 3.09 55 3.09 59 3.09 11 3.09 56 3.10 60 3.10 12 3.10 51 0.750 0.000 0.000- 115 1.90 106 1.90 122 1.90 118 1.90 33 3.08 49 3.08 61 3.08 39 3.09 55 3.09 47 3.09 63 3.09 3 3.09 35 3.09 54 3.09 42 3.09 58 3.09 52 0.750 0.000 0.499- 125 1.88 113 1.88 97 1.88 116 1.89 40 3.09 56 3.09 48 3.09 64 3.09 4 3.09 36 3.09 33 3.09 49 3.09 61 3.09 54 3.10 42 3.10 58 3.10 53 0.750 0.333 0.249- 103 1.89 119 1.89 123 1.89 117 1.93 39 3.08 55 3.08 59 3.08 33 3.09 49 3.09 57 3.09 41 3.09 5 3.09 37 3.09 40 3.09 56 3.09 60 3.09 54 0.750 0.167 0.751- 118 1.87 116 1.90 104 1.90 120 1.90 34 3.09 42 3.09 50 3.09 58 3.09 38 3.09 6 3.09 51 3.09 55 3.09 39 3.09 52 3.10 56 3.10 40 3.10 55 0.875 0.250 0.000- 119 1.90 118 1.90 70 1.90 114 1.90 49 3.08 5 3.08 53 3.08 3 3.09 51 3.09 11 3.09 59 3.09 7 3.09 39 3.09 50 3.09 54 3.09 6 3.09 56 0.875 0.250 0.499- 113 1.88 69 1.88 117 1.88 120 1.89 4 3.09 52 3.09 12 3.09 60 3.09 8 3.09 40 3.09 49 3.09 53 3.09 5 3.09 50 3.10 54 3.10 6 3.10 57 0.875 0.583 0.249- 75 1.89 123 1.89 127 1.89 121 1.93 11 3.08 59 3.08 63 3.08 53 3.09 5 3.09 61 3.09 13 3.09 9 3.09 41 3.09 12 3.09 60 3.09 64 3.09 58 0.875 0.917 0.751- 122 1.87 128 1.90 68 1.90 116 1.90 6 3.09 14 3.09 54 3.09 62 3.09 10 3.09 42 3.09 63 3.09 51 3.09 3 3.09 64 3.10 4 3.10 52 3.10 59 0.750 0.500 0.000- 123 1.90 114 1.90 98 1.90 126 1.90 41 3.08 57 3.08 53 3.08 39 3.09 55 3.09 47 3.09 63 3.09 43 3.09 11 3.09 62 3.09 50 3.09 34 3.09 60 0.750 0.500 0.499- 117 1.88 105 1.88 121 1.88 124 1.89 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 3.10 50 3.10 34 3.10 61 0.750 0.833 0.249- 111 1.89 127 1.89 115 1.89 125 1.93 47 3.08 63 3.08 51 3.08 57 3.09 41 3.09 49 3.09 33 3.09 45 3.09 13 3.09 48 3.09 64 3.09 52 3.09 62 0.750 0.667 0.751- 126 1.87 124 1.90 112 1.90 128 1.90 34 3.09 42 3.09 50 3.09 58 3.09 14 3.09 46 3.09 59 3.09 47 3.09 63 3.09 60 3.10 48 3.10 64 3.10 63 0.875 0.750 0.000- 127 1.90 126 1.90 78 1.90 122 1.90 13 3.08 61 3.08 57 3.08 51 3.09 11 3.09 59 3.09 3 3.09 15 3.09 47 3.09 58 3.09 14 3.09 62 3.09 64 0.875 0.750 0.499- 121 1.88 77 1.88 125 1.88 128 1.89 12 3.09 60 3.09 52 3.09 4 3.09 16 3.09 48 3.09 13 3.09 61 3.09 57 3.09 58 3.10 14 3.10 62 3.10 65 0.125 0.083 0.440- 8 1.88 4 1.88 20 1.88 1 1.93 66 0.125 0.417 0.936- 2 1.87 11 1.90 27 1.90 7 1.90 67 0.000 0.000 0.188- 1 1.89 49 1.89 13 1.89 3 1.90 68 0.000 0.000 0.687- 4 1.89 6 1.90 10 1.90 58 1.90 69 0.000 0.333 0.440- 12 1.88 8 1.88 56 1.88 5 1.93 70 0.000 0.167 0.936- 6 1.87 7 1.90 55 1.90 3 1.90 71 0.125 0.250 0.188- 1 1.89 5 1.89 21 1.89 7 1.90 72 0.125 0.250 0.687- 8 1.89 2 1.90 6 1.90 22 1.90 73 0.125 0.583 0.440- 16 1.88 12 1.88 28 1.88 9 1.93 74 0.125 0.917 0.936- 10 1.87 3 1.90 19 1.90 15 1.90 75 0.000 0.500 0.188- 9 1.89 57 1.89 5 1.89 11 1.90 76 0.000 0.500 0.687- 12 1.89 14 1.90 2 1.90 50 1.90 77 0.000 0.833 0.440- 4 1.88 16 1.88 64 1.88 13 1.93 78 0.000 0.667 0.936- 14 1.87 15 1.90 63 1.90 11 1.90 79 0.125 0.750 0.188- 13 1.89 29 1.89 9 1.89 15 1.90 80 0.125 0.750 0.687- 16 1.89 10 1.90 14 1.90 30 1.90 81 0.375 0.083 0.440- 24 1.88 20 1.88 36 1.88 17 1.93 82 0.375 0.417 0.936- 18 1.87 27 1.90 43 1.90 23 1.90 83 0.250 0.000 0.188- 1 1.89 17 1.89 29 1.89 19 1.90 84 0.250 0.000 0.687- 20 1.89 22 1.90 10 1.90 26 1.90 85 0.250 0.333 0.440- 28 1.88 24 1.88 8 1.88 21 1.93 86 0.250 0.167 0.936- 22 1.87 7 1.90 23 1.90 19 1.90 87 0.375 0.250 0.188- 17 1.89 21 1.89 37 1.89 23 1.90 88 0.375 0.250 0.687- 24 1.89 18 1.90 22 1.90 38 1.90 89 0.375 0.583 0.440- 32 1.88 28 1.88 44 1.88 25 1.93 90 0.375 0.917 0.936- 26 1.87 19 1.90 35 1.90 31 1.90 91 0.250 0.500 0.188- 9 1.89 25 1.89 21 1.89 27 1.90 92 0.250 0.500 0.687- 28 1.89 30 1.90 2 1.90 18 1.90 93 0.250 0.833 0.440- 20 1.88 16 1.88 32 1.88 29 1.93 94 0.250 0.667 0.936- 30 1.87 15 1.90 31 1.90 27 1.90 95 0.375 0.750 0.188- 29 1.89 45 1.89 25 1.89 31 1.90 96 0.375 0.750 0.687- 32 1.89 26 1.90 30 1.90 46 1.90 97 0.625 0.083 0.440- 40 1.88 36 1.88 52 1.88 33 1.93 98 0.625 0.417 0.936- 34 1.87 43 1.90 59 1.90 39 1.90 99 0.500 0.000 0.188- 17 1.89 33 1.89 45 1.89 35 1.90 100 0.500 0.000 0.687- 36 1.89 38 1.90 26 1.90 42 1.90 101 0.500 0.333 0.440- 44 1.88 40 1.88 24 1.88 37 1.93 102 0.500 0.167 0.936- 38 1.87 23 1.90 39 1.90 35 1.90 103 0.625 0.250 0.188- 33 1.89 37 1.89 53 1.89 39 1.90 104 0.625 0.250 0.687- 40 1.89 34 1.90 38 1.90 54 1.90 105 0.625 0.583 0.440- 48 1.88 44 1.88 60 1.88 41 1.93 106 0.625 0.917 0.936- 42 1.87 35 1.90 51 1.90 47 1.90 107 0.500 0.500 0.188- 25 1.89 41 1.89 37 1.89 43 1.90 108 0.500 0.500 0.687- 44 1.89 46 1.90 18 1.90 34 1.90 109 0.500 0.833 0.440- 36 1.88 32 1.88 48 1.88 45 1.93 110 0.500 0.667 0.936- 46 1.87 31 1.90 47 1.90 43 1.90 111 0.625 0.750 0.188- 45 1.89 61 1.89 41 1.89 47 1.90 112 0.625 0.750 0.687- 48 1.89 42 1.90 46 1.90 62 1.90 113 0.875 0.083 0.440- 56 1.88 52 1.88 4 1.88 49 1.93 114 0.875 0.417 0.936- 50 1.87 11 1.90 59 1.90 55 1.90 115 0.750 0.000 0.188- 33 1.89 49 1.89 61 1.89 51 1.90 116 0.750 0.000 0.687- 52 1.89 54 1.90 42 1.90 58 1.90 117 0.750 0.333 0.440- 60 1.88 56 1.88 40 1.88 53 1.93 118 0.750 0.167 0.936- 54 1.87 39 1.90 55 1.90 51 1.90 119 0.875 0.250 0.188- 49 1.89 5 1.89 53 1.89 55 1.90 120 0.875 0.250 0.687- 56 1.89 50 1.90 54 1.90 6 1.90 121 0.875 0.583 0.440- 64 1.88 60 1.88 12 1.88 57 1.93 122 0.875 0.917 0.936- 58 1.87 51 1.90 3 1.90 63 1.90 123 0.750 0.500 0.188- 41 1.89 57 1.89 53 1.89 59 1.90 124 0.750 0.500 0.687- 60 1.89 62 1.90 34 1.90 50 1.90 125 0.750 0.833 0.440- 52 1.88 48 1.88 64 1.88 61 1.93 126 0.750 0.667 0.936- 62 1.87 47 1.90 63 1.90 59 1.90 127 0.875 0.750 0.188- 13 1.89 61 1.89 57 1.89 63 1.90 128 0.875 0.750 0.687- 64 1.89 58 1.90 62 1.90 14 1.90 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1335.8603 direct lattice vectors reciprocal lattice vectors 12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000 0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000 0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925 length of vectors 12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925 position of ions in fractional coordinates (direct lattice) 0.125000000 0.083333400 0.249274000 0.125000000 0.416666000 0.750536000 0.000000000 0.000000000 0.000280000 0.000000000 0.000000017 0.499420000 0.000000000 0.333333000 0.249274000 0.000000000 0.166666000 0.750536000 0.125000000 0.250000000 0.000280000 0.125000000 0.250000000 0.499420000 0.125000000 0.583333000 0.249274000 0.125000000 0.916666000 0.750536000 0.000000000 0.500000000 0.000280000 0.000000000 0.500000000 0.499420000 0.000000000 0.833333000 0.249274000 0.000000000 0.666666000 0.750536000 0.125000000 0.750000000 0.000280000 0.125000000 0.750000000 0.499420000 0.375000000 0.083333400 0.249274000 0.375000000 0.416666000 0.750536000 0.250000000 0.000000000 0.000280000 0.250000000 0.000000017 0.499420000 0.250000000 0.333333000 0.249274000 0.250000000 0.166666000 0.750536000 0.375000000 0.250000000 0.000280000 0.375000000 0.250000000 0.499420000 0.375000000 0.583333000 0.249274000 0.375000000 0.916666000 0.750536000 0.250000000 0.500000000 0.000280000 0.250000000 0.500000000 0.499420000 0.250000000 0.833333000 0.249274000 0.250000000 0.666666000 0.750536000 0.375000000 0.750000000 0.000280000 0.375000000 0.750000000 0.499420000 0.625000000 0.083333400 0.249274000 0.625000000 0.416666000 0.750536000 0.500000000 0.000000000 0.000280000 0.500000000 0.000000017 0.499420000 0.500000000 0.333333000 0.249274000 0.500000000 0.166666000 0.750536000 0.625000000 0.250000000 0.000280000 0.625000000 0.250000000 0.499420000 0.625000000 0.583333000 0.249274000 0.625000000 0.916666000 0.750536000 0.500000000 0.500000000 0.000280000 0.500000000 0.500000000 0.499420000 0.500000000 0.833333000 0.249274000 0.500000000 0.666666000 0.750536000 0.625000000 0.750000000 0.000280000 0.625000000 0.750000000 0.499420000 0.875000000 0.083333400 0.249274000 0.875000000 0.416666000 0.750536000 0.750000000 0.000000000 0.000280000 0.750000000 0.000000017 0.499420000 0.750000000 0.333333000 0.249274000 0.750000000 0.166666000 0.750536000 0.875000000 0.250000000 0.000280000 0.875000000 0.250000000 0.499420000 0.875000000 0.583333000 0.249274000 0.875000000 0.916666000 0.750536000 0.750000000 0.500000000 0.000280000 0.750000000 0.500000000 0.499420000 0.750000000 0.833333000 0.249274000 0.750000000 0.666666000 0.750536000 0.875000000 0.750000000 0.000280000 0.875000000 0.750000000 0.499420000 0.125000000 0.083334000 0.439919000 0.125000000 0.416667000 0.935963000 0.000000000 0.000000000 0.187844000 0.000000000 0.000000105 0.686748000 0.000000000 0.333334000 0.439919000 0.000000000 0.166667000 0.935963000 0.125000000 0.250000000 0.187844000 0.125000000 0.250000000 0.686748000 0.125000000 0.583334000 0.439919000 0.125000000 0.916667000 0.935963000 0.000000000 0.500000000 0.187844000 0.000000000 0.500000000 0.686748000 0.000000000 0.833334000 0.439919000 0.000000000 0.666667000 0.935963000 0.125000000 0.750000000 0.187844000 0.125000000 0.750000000 0.686748000 0.375000000 0.083334000 0.439919000 0.375000000 0.416667000 0.935963000 0.250000000 0.000000000 0.187844000 0.250000000 0.000000105 0.686748000 0.250000000 0.333334000 0.439919000 0.250000000 0.166667000 0.935963000 0.375000000 0.250000000 0.187844000 0.375000000 0.250000000 0.686748000 0.375000000 0.583334000 0.439919000 0.375000000 0.916667000 0.935963000 0.250000000 0.500000000 0.187844000 0.250000000 0.500000000 0.686748000 0.250000000 0.833334000 0.439919000 0.250000000 0.666667000 0.935963000 0.375000000 0.750000000 0.187844000 0.375000000 0.750000000 0.686748000 0.625000000 0.083334000 0.439919000 0.625000000 0.416667000 0.935963000 0.500000000 0.000000000 0.187844000 0.500000000 0.000000105 0.686748000 0.500000000 0.333334000 0.439919000 0.500000000 0.166667000 0.935963000 0.625000000 0.250000000 0.187844000 0.625000000 0.250000000 0.686748000 0.625000000 0.583334000 0.439919000 0.625000000 0.916667000 0.935963000 0.500000000 0.500000000 0.187844000 0.500000000 0.500000000 0.686748000 0.500000000 0.833334000 0.439919000 0.500000000 0.666667000 0.935963000 0.625000000 0.750000000 0.187844000 0.625000000 0.750000000 0.686748000 0.875000000 0.083334000 0.439919000 0.875000000 0.416667000 0.935963000 0.750000000 0.000000000 0.187844000 0.750000000 0.000000105 0.686748000 0.750000000 0.333334000 0.439919000 0.750000000 0.166667000 0.935963000 0.875000000 0.250000000 0.187844000 0.875000000 0.250000000 0.686748000 0.875000000 0.583334000 0.439919000 0.875000000 0.916667000 0.935963000 0.750000000 0.500000000 0.187844000 0.750000000 0.500000000 0.686748000 0.750000000 0.833334000 0.439919000 0.750000000 0.666667000 0.935963000 0.875000000 0.750000000 0.187844000 0.875000000 0.750000000 0.686748000 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 ---------------------------------------------------------------------------------------- KPOINTS: some comment make VASP happy Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 3 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.026985746 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.031160511 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.032971308 0.000000000 0.000000000 0.333333333 Length of vectors 0.026985746 0.031160511 0.032971308 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 14 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 0.000000 0.000000 0.333333 2.000000 0.333333 0.000000 0.333333 2.000000 -0.333333 0.000000 0.333333 2.000000 0.000000 0.333333 0.333333 2.000000 0.000000 -0.333333 0.333333 2.000000 0.333333 0.333333 0.333333 2.000000 -0.333333 -0.333333 0.333333 2.000000 -0.333333 0.333333 -0.333333 2.000000 0.333333 -0.333333 -0.333333 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.026986 0.000000 0.000000 2.000000 0.000000 0.031161 0.000000 2.000000 0.026986 0.031161 0.000000 2.000000 -0.026986 0.031161 0.000000 2.000000 0.000000 0.000000 0.032971 2.000000 0.026986 0.000000 0.032971 2.000000 -0.026986 0.000000 0.032971 2.000000 0.000000 0.031161 0.032971 2.000000 0.000000 -0.031161 0.032971 2.000000 0.026986 0.031161 0.032971 2.000000 -0.026986 -0.031161 0.032971 2.000000 -0.026986 0.031161 -0.032971 2.000000 0.026986 -0.031161 -0.032971 2.000000 Subroutine IBZKPT_HF returns following result: ============================================== Found 27 k-points in 1st BZ the following 27 k-points will be used (e.g. in the exchange kernel) Following reciprocal coordinates: # in IRBZ 0.000000 0.000000 0.000000 0.03703704 1 t-inv F 0.333333 0.000000 0.000000 0.03703704 2 t-inv F 0.000000 0.333333 0.000000 0.03703704 3 t-inv F 0.333333 0.333333 0.000000 0.03703704 4 t-inv F -0.333333 0.333333 0.000000 0.03703704 5 t-inv F 0.000000 0.000000 0.333333 0.03703704 6 t-inv F 0.333333 0.000000 0.333333 0.03703704 7 t-inv F -0.333333 0.000000 0.333333 0.03703704 8 t-inv F 0.000000 0.333333 0.333333 0.03703704 9 t-inv F 0.000000 -0.333333 0.333333 0.03703704 10 t-inv F 0.333333 0.333333 0.333333 0.03703704 11 t-inv F -0.333333 -0.333333 0.333333 0.03703704 12 t-inv F -0.333333 0.333333 -0.333333 0.03703704 13 t-inv F 0.333333 -0.333333 -0.333333 0.03703704 14 t-inv F -0.333333 -0.000000 -0.000000 0.03703704 2 t-inv T -0.000000 -0.333333 -0.000000 0.03703704 3 t-inv T -0.333333 -0.333333 -0.000000 0.03703704 4 t-inv T 0.333333 -0.333333 -0.000000 0.03703704 5 t-inv T -0.000000 -0.000000 -0.333333 0.03703704 6 t-inv T -0.333333 -0.000000 -0.333333 0.03703704 7 t-inv T 0.333333 -0.000000 -0.333333 0.03703704 8 t-inv T -0.000000 -0.333333 -0.333333 0.03703704 9 t-inv T -0.000000 0.333333 -0.333333 0.03703704 10 t-inv T -0.333333 -0.333333 -0.333333 0.03703704 11 t-inv T 0.333333 0.333333 -0.333333 0.03703704 12 t-inv T 0.333333 -0.333333 0.333333 0.03703704 13 t-inv T -0.333333 0.333333 0.333333 0.03703704 14 t-inv T -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 14 k-points in BZ NKDIM = 14 number of bands NBANDS= 321 number of dos NEDOS = 301 number of ions NIONS = 128 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 411600 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 10500 dimension x,y,z NGX = 84 NGY = 70 NGZ = 70 dimension x,y,z NGXF= 168 NGYF= 140 NGZF= 140 support grid NGXF= 168 NGYF= 140 NGZF= 140 ions per type = 64 64 NGX,Y,Z is equivalent to a cutoff of 11.31, 10.88, 11.51 a.u. NGXF,Y,Z is equivalent to a cutoff of 22.61, 21.76, 23.02 a.u. SYSTEM = unknown system POSCAR = some random comment to make VASP happy Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 1 job : 0-new 1-cont 2-samecut ICHARG = 0 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 20.14 17.44 16.49*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps EDIFF = 0.1E-08 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 Ionic relaxation EDIFFG = 0.1E-07 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 3 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.349E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 28.09 12.01 Ionic Valenz ZVAL = 4.00 4.00 Atomic Wigner-Seitz radii RWIGS = -1.00 -1.00 virtual crystal weights VCA = 1.00 1.00 NELECT = 512.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 0; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.78E-12 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 10.44 70.43 Fermi-wavevector in a.u.,A,eV,Ry = 1.189171 2.247208 19.240389 1.414129 Thomas-Fermi vector in A = 2.325285 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= T determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 65 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1335.86 direct lattice vectors reciprocal lattice vectors 12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000 0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000 0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925 length of vectors 12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925 old parameters found on file WAVECAR: energy-cutoff : 400.00 volume of cell : 1325.19 direct lattice vectors reciprocal lattice vectors 12.319600105 0.000000000 0.000000000 0.081171466 0.000000000 0.000000000 0.000000000 10.669086456 0.000000000 0.000000000 0.093728737 0.000000000 0.000000000 0.000000000 10.082200050 0.000000000 0.000000000 0.099184701 length of vectors k-points in units of 2pi/SCALE and weight: some comment make VASP happy 0.00000000 0.00000000 0.00000000 0.037 0.02698575 0.00000000 0.00000000 0.074 0.00000000 0.03116051 0.00000000 0.074 0.02698575 0.03116051 0.00000000 0.074 -0.02698575 0.03116051 0.00000000 0.074 0.00000000 0.00000000 0.03297131 0.074 0.02698575 0.00000000 0.03297131 0.074 -0.02698575 0.00000000 0.03297131 0.074 0.00000000 0.03116051 0.03297131 0.074 0.00000000 -0.03116051 0.03297131 0.074 0.02698575 0.03116051 0.03297131 0.074 -0.02698575 -0.03116051 0.03297131 0.074 -0.02698575 0.03116051 -0.03297131 0.074 0.02698575 -0.03116051 -0.03297131 0.074 k-points in reciprocal lattice and weights: some comment make VASP happy 0.00000000 0.00000000 0.00000000 0.037 0.33333333 0.00000000 0.00000000 0.074 0.00000000 0.33333333 0.00000000 0.074 0.33333333 0.33333333 0.00000000 0.074 -0.33333333 0.33333333 0.00000000 0.074 0.00000000 0.00000000 0.33333333 0.074 0.33333333 0.00000000 0.33333333 0.074 -0.33333333 0.00000000 0.33333333 0.074 0.00000000 0.33333333 0.33333333 0.074 0.00000000 -0.33333333 0.33333333 0.074 0.33333333 0.33333333 0.33333333 0.074 -0.33333333 -0.33333333 0.33333333 0.074 -0.33333333 0.33333333 -0.33333333 0.074 0.33333333 -0.33333333 -0.33333333 0.074 position of ions in fractional coordinates (direct lattice) 0.12500000 0.08333340 0.24927400 0.12500000 0.41666600 0.75053600 0.00000000 0.00000000 0.00028000 0.00000000 0.00000002 0.49942000 0.00000000 0.33333300 0.24927400 0.00000000 0.16666600 0.75053600 0.12500000 0.25000000 0.00028000 0.12500000 0.25000000 0.49942000 0.12500000 0.58333300 0.24927400 0.12500000 0.91666600 0.75053600 0.00000000 0.50000000 0.00028000 0.00000000 0.50000000 0.49942000 0.00000000 0.83333300 0.24927400 0.00000000 0.66666600 0.75053600 0.12500000 0.75000000 0.00028000 0.12500000 0.75000000 0.49942000 0.37500000 0.08333340 0.24927400 0.37500000 0.41666600 0.75053600 0.25000000 0.00000000 0.00028000 0.25000000 0.00000002 0.49942000 0.25000000 0.33333300 0.24927400 0.25000000 0.16666600 0.75053600 0.37500000 0.25000000 0.00028000 0.37500000 0.25000000 0.49942000 0.37500000 0.58333300 0.24927400 0.37500000 0.91666600 0.75053600 0.25000000 0.50000000 0.00028000 0.25000000 0.50000000 0.49942000 0.25000000 0.83333300 0.24927400 0.25000000 0.66666600 0.75053600 0.37500000 0.75000000 0.00028000 0.37500000 0.75000000 0.49942000 0.62500000 0.08333340 0.24927400 0.62500000 0.41666600 0.75053600 0.50000000 0.00000000 0.00028000 0.50000000 0.00000002 0.49942000 0.50000000 0.33333300 0.24927400 0.50000000 0.16666600 0.75053600 0.62500000 0.25000000 0.00028000 0.62500000 0.25000000 0.49942000 0.62500000 0.58333300 0.24927400 0.62500000 0.91666600 0.75053600 0.50000000 0.50000000 0.00028000 0.50000000 0.50000000 0.49942000 0.50000000 0.83333300 0.24927400 0.50000000 0.66666600 0.75053600 0.62500000 0.75000000 0.00028000 0.62500000 0.75000000 0.49942000 0.87500000 0.08333340 0.24927400 0.87500000 0.41666600 0.75053600 0.75000000 0.00000000 0.00028000 0.75000000 0.00000002 0.49942000 0.75000000 0.33333300 0.24927400 0.75000000 0.16666600 0.75053600 0.87500000 0.25000000 0.00028000 0.87500000 0.25000000 0.49942000 0.87500000 0.58333300 0.24927400 0.87500000 0.91666600 0.75053600 0.75000000 0.50000000 0.00028000 0.75000000 0.50000000 0.49942000 0.75000000 0.83333300 0.24927400 0.75000000 0.66666600 0.75053600 0.87500000 0.75000000 0.00028000 0.87500000 0.75000000 0.49942000 0.12500000 0.08333400 0.43991900 0.12500000 0.41666700 0.93596300 0.00000000 0.00000000 0.18784400 0.00000000 0.00000010 0.68674800 0.00000000 0.33333400 0.43991900 0.00000000 0.16666700 0.93596300 0.12500000 0.25000000 0.18784400 0.12500000 0.25000000 0.68674800 0.12500000 0.58333400 0.43991900 0.12500000 0.91666700 0.93596300 0.00000000 0.50000000 0.18784400 0.00000000 0.50000000 0.68674800 0.00000000 0.83333400 0.43991900 0.00000000 0.66666700 0.93596300 0.12500000 0.75000000 0.18784400 0.12500000 0.75000000 0.68674800 0.37500000 0.08333400 0.43991900 0.37500000 0.41666700 0.93596300 0.25000000 0.00000000 0.18784400 0.25000000 0.00000010 0.68674800 0.25000000 0.33333400 0.43991900 0.25000000 0.16666700 0.93596300 0.37500000 0.25000000 0.18784400 0.37500000 0.25000000 0.68674800 0.37500000 0.58333400 0.43991900 0.37500000 0.91666700 0.93596300 0.25000000 0.50000000 0.18784400 0.25000000 0.50000000 0.68674800 0.25000000 0.83333400 0.43991900 0.25000000 0.66666700 0.93596300 0.37500000 0.75000000 0.18784400 0.37500000 0.75000000 0.68674800 0.62500000 0.08333400 0.43991900 0.62500000 0.41666700 0.93596300 0.50000000 0.00000000 0.18784400 0.50000000 0.00000010 0.68674800 0.50000000 0.33333400 0.43991900 0.50000000 0.16666700 0.93596300 0.62500000 0.25000000 0.18784400 0.62500000 0.25000000 0.68674800 0.62500000 0.58333400 0.43991900 0.62500000 0.91666700 0.93596300 0.50000000 0.50000000 0.18784400 0.50000000 0.50000000 0.68674800 0.50000000 0.83333400 0.43991900 0.50000000 0.66666700 0.93596300 0.62500000 0.75000000 0.18784400 0.62500000 0.75000000 0.68674800 0.87500000 0.08333400 0.43991900 0.87500000 0.41666700 0.93596300 0.75000000 0.00000000 0.18784400 0.75000000 0.00000010 0.68674800 0.75000000 0.33333400 0.43991900 0.75000000 0.16666700 0.93596300 0.87500000 0.25000000 0.18784400 0.87500000 0.25000000 0.68674800 0.87500000 0.58333400 0.43991900 0.87500000 0.91666700 0.93596300 0.75000000 0.50000000 0.18784400 0.75000000 0.50000000 0.68674800 0.75000000 0.83333400 0.43991900 0.75000000 0.66666700 0.93596300 0.87500000 0.75000000 0.18784400 0.87500000 0.75000000 0.68674800 position of ions in cartesian coordinates (Angst): 1.54402500 0.89144238 2.52011029 1.54402500 4.45720120 7.58776885 0.00000000 0.00000000 0.00283074 0.00000000 0.00000019 5.04903632 0.00000000 3.56576310 2.52011029 0.00000000 1.78287620 7.58776885 1.54402500 2.67432500 0.00283074 1.54402500 2.67432500 5.04903632 1.54402500 6.24008810 2.52011029 1.54402500 9.80585120 7.58776885 0.00000000 5.34865000 0.00283074 0.00000000 5.34865000 5.04903632 0.00000000 8.91441310 2.52011029 0.00000000 7.13152620 7.58776885 1.54402500 8.02297500 0.00283074 1.54402500 8.02297500 5.04903632 4.63207500 0.89144238 2.52011029 4.63207500 4.45720120 7.58776885 3.08805000 0.00000000 0.00283074 3.08805000 0.00000019 5.04903632 3.08805000 3.56576310 2.52011029 3.08805000 1.78287620 7.58776885 4.63207500 2.67432500 0.00283074 4.63207500 2.67432500 5.04903632 4.63207500 6.24008810 2.52011029 4.63207500 9.80585120 7.58776885 3.08805000 5.34865000 0.00283074 3.08805000 5.34865000 5.04903632 3.08805000 8.91441310 2.52011029 3.08805000 7.13152620 7.58776885 4.63207500 8.02297500 0.00283074 4.63207500 8.02297500 5.04903632 7.72012500 0.89144238 2.52011029 7.72012500 4.45720120 7.58776885 6.17610000 0.00000000 0.00283074 6.17610000 0.00000019 5.04903632 6.17610000 3.56576310 2.52011029 6.17610000 1.78287620 7.58776885 7.72012500 2.67432500 0.00283074 7.72012500 2.67432500 5.04903632 7.72012500 6.24008810 2.52011029 7.72012500 9.80585120 7.58776885 6.17610000 5.34865000 0.00283074 6.17610000 5.34865000 5.04903632 6.17610000 8.91441310 2.52011029 6.17610000 7.13152620 7.58776885 7.72012500 8.02297500 0.00283074 7.72012500 8.02297500 5.04903632 10.80817500 0.89144238 2.52011029 10.80817500 4.45720120 7.58776885 9.26415000 0.00000000 0.00283074 9.26415000 0.00000019 5.04903632 9.26415000 3.56576310 2.52011029 9.26415000 1.78287620 7.58776885 10.80817500 2.67432500 0.00283074 10.80817500 2.67432500 5.04903632 10.80817500 6.24008810 2.52011029 10.80817500 9.80585120 7.58776885 9.26415000 5.34865000 0.00283074 9.26415000 5.34865000 5.04903632 9.26415000 8.91441310 2.52011029 9.26415000 7.13152620 7.58776885 10.80817500 8.02297500 0.00283074 10.80817500 8.02297500 5.04903632 1.54402500 0.89144880 4.44749311 1.54402500 4.45721190 9.46239874 0.00000000 0.00000000 1.89906527 0.00000000 0.00000112 6.94288493 0.00000000 3.56577380 4.44749311 0.00000000 1.78288690 9.46239874 1.54402500 2.67432500 1.89906527 1.54402500 2.67432500 6.94288493 1.54402500 6.24009880 4.44749311 1.54402500 9.80586190 9.46239874 0.00000000 5.34865000 1.89906527 0.00000000 5.34865000 6.94288493 0.00000000 8.91442380 4.44749311 0.00000000 7.13153690 9.46239874 1.54402500 8.02297500 1.89906527 1.54402500 8.02297500 6.94288493 4.63207500 0.89144880 4.44749311 4.63207500 4.45721190 9.46239874 3.08805000 0.00000000 1.89906527 3.08805000 0.00000112 6.94288493 3.08805000 3.56577380 4.44749311 3.08805000 1.78288690 9.46239874 4.63207500 2.67432500 1.89906527 4.63207500 2.67432500 6.94288493 4.63207500 6.24009880 4.44749311 4.63207500 9.80586190 9.46239874 3.08805000 5.34865000 1.89906527 3.08805000 5.34865000 6.94288493 3.08805000 8.91442380 4.44749311 3.08805000 7.13153690 9.46239874 4.63207500 8.02297500 1.89906527 4.63207500 8.02297500 6.94288493 7.72012500 0.89144880 4.44749311 7.72012500 4.45721190 9.46239874 6.17610000 0.00000000 1.89906527 6.17610000 0.00000112 6.94288493 6.17610000 3.56577380 4.44749311 6.17610000 1.78288690 9.46239874 7.72012500 2.67432500 1.89906527 7.72012500 2.67432500 6.94288493 7.72012500 6.24009880 4.44749311 7.72012500 9.80586190 9.46239874 6.17610000 5.34865000 1.89906527 6.17610000 5.34865000 6.94288493 6.17610000 8.91442380 4.44749311 6.17610000 7.13153690 9.46239874 7.72012500 8.02297500 1.89906527 7.72012500 8.02297500 6.94288493 10.80817500 0.89144880 4.44749311 10.80817500 4.45721190 9.46239874 9.26415000 0.00000000 1.89906527 9.26415000 0.00000112 6.94288493 9.26415000 3.56577380 4.44749311 9.26415000 1.78288690 9.46239874 10.80817500 2.67432500 1.89906527 10.80817500 2.67432500 6.94288493 10.80817500 6.24009880 4.44749311 10.80817500 9.80586190 9.46239874 9.26415000 5.34865000 1.89906527 9.26415000 5.34865000 6.94288493 9.26415000 8.91442380 4.44749311 9.26415000 7.13153690 9.46239874 10.80817500 8.02297500 1.89906527 10.80817500 8.02297500 6.94288493 -------------------------------------------------------------------------------------------------------- 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 0.5261: real time 9.3821 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 10021 (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 0.0745: real time 0.0746 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.0883: real time 0.0886 SETDIJ: cpu time 0.0744: real time 0.0745 EDDAV: cpu time 32.7869: real time 32.9109 DOS: cpu time 0.0049: real time 0.0049 CHARGE: cpu time 1.4096: real time 1.4125 MIXING: cpu time 0.0171: real time 0.0171 -------------------------------------------- LOOP: cpu time 34.3812: real time 34.5085 eigenvalue-minimisations : 10697 total energy-change (2. order) :-0.9547197E+03 (-0.1173479E+03) number of electron 512.0000021 magnetization augmentation part -8.0665485 magnetization Broyden mixing: rms(total) = 0.19955E+01 rms(broyden)= 0.19953E+01 rms(prec ) = 0.22006E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.34312326 -Hartree energ DENC = -2058.61289582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.04519726 PAW double counting = 84126.85162392 -83048.23076507 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1103.03044593 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.71971951 eV energy without entropy = -954.71971951 energy(sigma->0) = -954.71971951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- POTLOK: cpu time 0.0758: real time 0.0760 SETDIJ: cpu time 0.0749: real time 0.0750 EDDAV: cpu time 32.7963: real time 32.9166 DOS: cpu time 0.0051: real time 0.0051 CHARGE: cpu time 1.3781: real time 1.3794 MIXING: cpu time 0.0274: real time 0.0275 -------------------------------------------- LOOP: cpu time 34.3576: real time 34.4796 eigenvalue-minimisations : 10726 total energy-change (2. order) :-0.9512061E+01 (-0.1332435E+02) number of electron 512.0000020 magnetization augmentation part -7.7913524 magnetization Broyden mixing: rms(total) = 0.15142E+01 rms(broyden)= 0.15141E+01 rms(prec ) = 0.15759E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2023 1.2023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.34312326 -Hartree energ DENC = -2039.77453446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.70730699 PAW double counting = 79917.33146470 -78838.53994487 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1075.84725254 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -964.23178083 eV energy without entropy = -964.23178083 energy(sigma->0) = -964.23178083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- POTLOK: cpu time 0.0757: real time 0.0759 SETDIJ: cpu time 0.0744: real time 0.0745 EDDAV: cpu time 35.2783: real time 35.3954 DOS: cpu time 0.0051: real time 0.0051 CHARGE: cpu time 1.3903: real time 1.3932 MIXING: cpu time 0.0190: real time 0.0191 -------------------------------------------- LOOP: cpu time 36.8430: real time 36.9633 eigenvalue-minimisations : 11695 total energy-change (2. order) : 0.4302828E+00 (-0.6132084E+00) number of electron 512.0000020 magnetization augmentation part -7.8507479 magnetization Broyden mixing: rms(total) = 0.79410E+00 rms(broyden)= 0.79409E+00 rms(prec ) = 0.79764E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7658 0.9522 2.5795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.34312326 -Hartree energ DENC = -2054.65695167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.80327797 PAW double counting = 73246.24198679 -72167.74001334 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1090.35352794 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.80149802 eV energy without entropy = -963.80149802 energy(sigma->0) = -963.80149802 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- POTLOK: cpu time 0.0761: real time 0.0763 SETDIJ: cpu time 0.0751: real time 0.0753 EDDAV: cpu time 33.4407: real time 33.5675 DOS: cpu time 0.0052: real time 0.0052 CHARGE: cpu time 1.3925: real time 1.3955 MIXING: cpu time 0.0184: real time 0.0185 -------------------------------------------- LOOP: cpu time 35.0081: real time 35.1383 eigenvalue-minimisations : 10880 total energy-change (2. order) :-0.1885323E+00 (-0.2293620E+00) number of electron 512.0000020 magnetization augmentation part -7.9263152 magnetization Broyden mixing: rms(total) = 0.23074E+00 rms(broyden)= 0.23069E+00 rms(prec ) = 0.25293E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5689 2.6353 1.0357 1.0357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.34312326 -Hartree energ DENC = -2062.56292478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.39255269 PAW double counting = 67210.30584342 -66132.07416303 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1097.75198715 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.99003027 eV energy without entropy = -963.99003027 energy(sigma->0) = -963.99003027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- POTLOK: cpu time 0.0760: real time 0.0762 SETDIJ: cpu time 0.0754: real time 0.0755 EDDAV: cpu time 33.0672: real time 33.1969 DOS: cpu time 0.0052: real time 0.0052 CHARGE: cpu time 1.3871: real time 1.3899 MIXING: cpu time 0.0192: real time 0.0192 -------------------------------------------- LOOP: cpu time 34.6300: real time 34.7629 eigenvalue-minimisations : 10744 total energy-change (2. order) : 0.5123273E-01 (-0.2771926E-01) number of electron 512.0000020 magnetization augmentation part -7.8807410 magnetization Broyden mixing: rms(total) = 0.11524E+00 rms(broyden)= 0.11524E+00 rms(prec ) = 0.11946E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5588 2.6594 0.9232 1.3264 1.3264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.34312326 -Hartree energ DENC = -2058.26417721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.05538424 PAW double counting = 65918.95393582 -64840.74771560 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1093.86710093 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.93879755 eV energy without entropy = -963.93879755 energy(sigma->0) = -963.93879755 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.0760: real time 0.0762 SETDIJ: cpu time 0.0752: real time 0.0754 EDDAV: cpu time 32.3879: real time 32.5151 DOS: cpu time 0.0052: real time 0.0052 CHARGE: cpu time 1.3841: real time 1.3866 MIXING: cpu time 0.0193: real time 0.0193 -------------------------------------------- LOOP: cpu time 33.9478: real time 34.0779 eigenvalue-minimisations : 10440 total energy-change (2. order) :-0.1041951E-02 (-0.7682029E-02) number of electron 512.0000020 magnetization augmentation part -7.8857038 magnetization Broyden mixing: rms(total) = 0.35824E-01 rms(broyden)= 0.35810E-01 rms(prec ) = 0.38217E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4922 2.5812 1.0694 1.0694 1.3704 1.3704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.34312326 -Hartree energ DENC = -2059.02611841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.10769504 PAW double counting = 65899.59882954 -64821.39103788 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.57411794 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.93983950 eV energy without entropy = -963.93983950 energy(sigma->0) = -963.93983950 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.0759: real time 0.0761 SETDIJ: cpu time 0.0745: real time 0.0746 EDDAV: cpu time 32.8985: real time 33.0240 DOS: cpu time 0.0052: real time 0.0052 CHARGE: cpu time 1.3825: real time 1.3851 MIXING: cpu time 0.0196: real time 0.0196 -------------------------------------------- LOOP: cpu time 34.4561: real time 34.5846 eigenvalue-minimisations : 10608 total energy-change (2. order) : 0.1089139E-02 (-0.4276617E-03) number of electron 512.0000020 magnetization augmentation part -7.8836160 magnetization Broyden mixing: rms(total) = 0.14980E-01 rms(broyden)= 0.14979E-01 rms(prec ) = 0.15444E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5047 2.6315 1.9335 1.2772 1.2772 0.8667 1.0420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.34312326 -Hartree energ DENC = -2058.78757337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09059032 PAW double counting = 65904.98941928 -64826.77561439 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.34775352 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.93875036 eV energy without entropy = -963.93875036 energy(sigma->0) = -963.93875036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.0761: real time 0.0762 SETDIJ: cpu time 0.0747: real time 0.0749 EDDAV: cpu time 35.9367: real time 36.0557 DOS: cpu time 0.0052: real time 0.0052 CHARGE: cpu time 1.3902: real time 1.3929 MIXING: cpu time 0.0200: real time 0.0200 -------------------------------------------- LOOP: cpu time 37.5029: real time 37.6249 eigenvalue-minimisations : 11872 total energy-change (2. order) :-0.2937388E-04 (-0.1131361E-03) number of electron 512.0000020 magnetization augmentation part -7.8837645 magnetization Broyden mixing: rms(total) = 0.44506E-02 rms(broyden)= 0.44501E-02 rms(prec ) = 0.50735E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4298 2.5599 1.8707 1.2718 1.2718 1.0295 1.0023 1.0023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.34312326 -Hartree energ DENC = -2058.86458117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09612875 PAW double counting = 65876.70384310 -64798.48851413 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.41766945 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.93877973 eV energy without entropy = -963.93877973 energy(sigma->0) = -963.93877973 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.0760: real time 0.0762 SETDIJ: cpu time 0.0750: real time 0.0751 EDDAV: cpu time 36.3976: real time 36.5690 DOS: cpu time 0.0052: real time 0.0052 CHARGE: cpu time 1.3893: real time 1.3917 MIXING: cpu time 0.0209: real time 0.0210 -------------------------------------------- LOOP: cpu time 37.9640: real time 38.1382 eigenvalue-minimisations : 12096 total energy-change (2. order) : 0.2930373E-04 (-0.1578547E-04) number of electron 512.0000020 magnetization augmentation part -7.8836103 magnetization Broyden mixing: rms(total) = 0.29680E-02 rms(broyden)= 0.29679E-02 rms(prec ) = 0.31510E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4263 2.5686 2.1839 1.2907 1.2907 1.1370 1.1370 1.0042 0.7987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.34312326 -Hartree energ DENC = -2058.85617630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09562987 PAW double counting = 65893.28494834 -64815.06854317 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.40871656 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.93875043 eV energy without entropy = -963.93875043 energy(sigma->0) = -963.93875043 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.0761: real time 0.0762 SETDIJ: cpu time 0.0745: real time 0.0746 EDDAV: cpu time 32.9033: real time 33.0183 DOS: cpu time 0.0052: real time 0.0052 CHARGE: cpu time 1.3835: real time 1.3858 MIXING: cpu time 0.0215: real time 0.0216 -------------------------------------------- LOOP: cpu time 34.4640: real time 34.5816 eigenvalue-minimisations : 10592 total energy-change (2. order) : 0.1768228E-06 (-0.5057796E-05) number of electron 512.0000020 magnetization augmentation part -7.8837864 magnetization Broyden mixing: rms(total) = 0.99630E-03 rms(broyden)= 0.99599E-03 rms(prec ) = 0.10871E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4489 2.5091 2.1726 1.5840 1.5840 1.1097 1.1097 0.8914 1.0397 1.0397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.34312326 -Hartree energ DENC = -2058.88810510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09811773 PAW double counting = 65890.96679591 -64812.75001042 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.43777734 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.93875025 eV energy without entropy = -963.93875025 energy(sigma->0) = -963.93875025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.0763: real time 0.0766 SETDIJ: cpu time 0.0758: real time 0.0759 EDDAV: cpu time 35.1746: real time 35.2941 DOS: cpu time 0.0052: real time 0.0052 CHARGE: cpu time 1.3978: real time 1.4003 MIXING: cpu time 0.0218: real time 0.0218 -------------------------------------------- LOOP: cpu time 36.7515: real time 36.8739 eigenvalue-minimisations : 11535 total energy-change (2. order) :-0.1002247E-06 (-0.2363472E-06) number of electron 512.0000020 magnetization augmentation part -7.8837635 magnetization Broyden mixing: rms(total) = 0.46267E-03 rms(broyden)= 0.46262E-03 rms(prec ) = 0.52406E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5261 2.9729 2.6098 2.0145 1.1969 1.1969 1.1593 1.1593 1.1496 0.9401 0.8619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.34312326 -Hartree energ DENC = -2058.88189955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09774382 PAW double counting = 65892.08361291 -64813.86668143 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.43179962 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.93875035 eV energy without entropy = -963.93875035 energy(sigma->0) = -963.93875035 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.0782: real time 0.0784 SETDIJ: cpu time 0.0744: real time 0.0745 EDDAV: cpu time 38.6928: real time 38.7941 DOS: cpu time 0.0053: real time 0.0053 CHARGE: cpu time 1.4047: real time 1.4058 MIXING: cpu time 0.0337: real time 0.0338 -------------------------------------------- LOOP: cpu time 40.2891: real time 40.3918 eigenvalue-minimisations : 13054 total energy-change (2. order) : 0.1394858E-06 (-0.2176989E-06) number of electron 512.0000020 magnetization augmentation part -7.8837696 magnetization Broyden mixing: rms(total) = 0.11056E-03 rms(broyden)= 0.11049E-03 rms(prec ) = 0.12163E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4729 2.7017 2.6225 1.6783 1.6783 1.2071 1.2071 1.1920 1.0806 1.0806 0.8769 0.8769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.34312326 -Hartree energ DENC = -2058.88559564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09805472 PAW double counting = 65891.42780729 -64813.21081751 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.43512665 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.93875021 eV energy without entropy = -963.93875021 energy(sigma->0) = -963.93875021 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.0760: real time 0.0761 SETDIJ: cpu time 0.0742: real time 0.0742 EDDAV: cpu time 32.1036: real time 32.1788 DOS: cpu time 0.0052: real time 0.0052 CHARGE: cpu time 1.3986: real time 1.3997 MIXING: cpu time 0.0229: real time 0.0230 -------------------------------------------- LOOP: cpu time 33.6805: real time 33.7570 eigenvalue-minimisations : 10248 total energy-change (2. order) : 0.1387070E-07 (-0.6778759E-07) number of electron 512.0000020 magnetization augmentation part -7.8837925 magnetization Broyden mixing: rms(total) = 0.10088E-03 rms(broyden)= 0.10086E-03 rms(prec ) = 0.10606E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5023 3.0143 2.5641 2.1690 1.5134 1.5134 1.1502 1.1502 1.1158 1.1158 0.9350 0.9350 0.8513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.34312326 -Hartree energ DENC = -2058.88868973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09827316 PAW double counting = 65891.20315864 -64812.98618672 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.43802018 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.93875020 eV energy without entropy = -963.93875020 energy(sigma->0) = -963.93875020 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.0761: real time 0.0761 SETDIJ: cpu time 0.0742: real time 0.0742 EDDAV: cpu time 33.2015: real time 33.2801 DOS: cpu time 0.0052: real time 0.0052 CHARGE: cpu time 1.3889: real time 1.3902 MIXING: cpu time 0.0340: real time 0.0341 -------------------------------------------- LOOP: cpu time 34.7799: real time 34.8599 eigenvalue-minimisations : 10710 total energy-change (2. order) : 0.6273240E-09 (-0.1914668E-08) number of electron 512.0000020 magnetization augmentation part -7.8837943 magnetization Broyden mixing: rms(total) = 0.62100E-04 rms(broyden)= 0.62099E-04 rms(prec ) = 0.67323E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4998 2.8931 2.4937 2.4212 1.8191 1.1914 1.1914 1.2077 1.2077 1.2825 1.0574 1.0131 0.8784 0.8414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.34312326 -Hartree energ DENC = -2058.88848282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09825009 PAW double counting = 65891.19907379 -64812.98211082 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.43784530 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.93875020 eV energy without entropy = -963.93875020 energy(sigma->0) = -963.93875020 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 0.0761: real time 0.0761 SETDIJ: cpu time 0.0741: real time 0.0741 EDDAV: cpu time 32.4280: real time 32.5042 DOS: cpu time 0.0054: real time 0.0054 CHARGE: cpu time 1.4080: real time 1.4092 MIXING: cpu time 0.0281: real time 0.0282 -------------------------------------------- LOOP: cpu time 34.0197: real time 34.0972 eigenvalue-minimisations : 10406 total energy-change (2. order) :-0.1070248E-08 (-0.9465597E-09) number of electron 512.0000020 magnetization augmentation part -7.8837928 magnetization Broyden mixing: rms(total) = 0.33129E-04 rms(broyden)= 0.33128E-04 rms(prec ) = 0.36317E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4775 2.9733 2.5294 2.1493 2.1493 1.1761 1.1761 1.2479 1.2479 1.3619 1.0497 1.0497 0.9525 0.8440 0.7782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.34312326 -Hartree energ DENC = -2058.88815923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09821987 PAW double counting = 65891.16382876 -64812.94687149 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.43755762 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.93875020 eV energy without entropy = -963.93875020 energy(sigma->0) = -963.93875020 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- POTLOK: cpu time 0.0764: real time 0.0765 SETDIJ: cpu time 0.0762: real time 0.0763 EDDAV: cpu time 30.2456: real time 30.2943 DOS: cpu time 0.0052: real time 0.0052 CHARGE: cpu time 1.3924: real time 1.3935 MIXING: cpu time 0.0257: real time 0.0257 -------------------------------------------- LOOP: cpu time 31.8216: real time 31.8716 eigenvalue-minimisations : 9456 total energy-change (2. order) : 0.4306457E-08 (-0.5969412E-09) number of electron 512.0000020 magnetization augmentation part -7.8837944 magnetization Broyden mixing: rms(total) = 0.96298E-05 rms(broyden)= 0.96252E-05 rms(prec ) = 0.10212E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4566 2.8951 2.5843 1.8882 1.8882 1.5725 1.3190 1.3190 1.1590 1.1590 1.1970 1.1783 1.0448 0.9065 0.9065 0.8321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.34312326 -Hartree energ DENC = -2058.88833016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09823152 PAW double counting = 65891.16093166 -64812.94397432 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.43771683 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.93875019 eV energy without entropy = -963.93875019 energy(sigma->0) = -963.93875019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- POTLOK: cpu time 0.0784: real time 0.0784 SETDIJ: cpu time 0.0742: real time 0.0743 EDDAV: cpu time 21.5766: real time 21.6423 DOS: cpu time 0.0052: real time 0.0052 CHARGE: cpu time 1.4016: real time 1.4030 MIXING: cpu time 0.0404: real time 0.0405 -------------------------------------------- LOOP: cpu time 23.1764: real time 23.2437 eigenvalue-minimisations : 5751 total energy-change (2. order) :-0.6407390E-08 (-0.8838155E-10) number of electron 512.0000020 magnetization augmentation part -7.8837929 magnetization Broyden mixing: rms(total) = 0.60302E-05 rms(broyden)= 0.60296E-05 rms(prec ) = 0.66041E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5036 3.1157 2.6643 2.3113 2.1118 2.1118 1.1726 1.1726 1.2220 1.2220 1.2945 1.0333 1.0333 0.9373 0.9373 0.8154 0.9022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.34312326 -Hartree energ DENC = -2058.88804727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09821087 PAW double counting = 65891.17011122 -64812.95315411 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.43745481 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.93875020 eV energy without entropy = -963.93875020 energy(sigma->0) = -963.93875020 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- POTLOK: cpu time 0.0763: real time 0.0764 SETDIJ: cpu time 0.0746: real time 0.0747 EDDAV: cpu time 21.4184: real time 21.4575 DOS: cpu time 0.0053: real time 0.0054 CHARGE: cpu time 1.4168: real time 1.4431 MIXING: cpu time 0.0604: real time 0.0604 -------------------------------------------- LOOP: cpu time 23.0518: real time 23.1175 eigenvalue-minimisations : 5687 total energy-change (2. order) :-0.2130946E-08 (-0.3396706E-10) number of electron 512.0000020 magnetization augmentation part -7.8837917 magnetization Broyden mixing: rms(total) = 0.27170E-05 rms(broyden)= 0.27166E-05 rms(prec ) = 0.28958E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4476 3.1177 2.5795 2.1940 2.1940 1.9777 1.3013 1.1830 1.1830 1.1805 1.1805 1.0704 1.0704 0.9829 0.9829 0.8817 0.8301 0.7000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.34312326 -Hartree energ DENC = -2058.88795868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09820353 PAW double counting = 65891.16908716 -64812.95213096 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.43737447 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.93875020 eV energy without entropy = -963.93875020 energy(sigma->0) = -963.93875020 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- POTLOK: cpu time 0.0778: real time 0.0779 SETDIJ: cpu time 0.0774: real time 0.0774 EDDAV: cpu time 21.3252: real time 21.3485 DOS: cpu time 0.0052: real time 0.0052 CHARGE: cpu time 1.3816: real time 1.3828 MIXING: cpu time 0.0284: real time 0.0284 -------------------------------------------- LOOP: cpu time 22.8955: real time 22.9202 eigenvalue-minimisations : 5638 total energy-change (2. order) : 0.1492481E-08 (-0.2462807E-10) number of electron 512.0000020 magnetization augmentation part -7.8837917 magnetization Broyden mixing: rms(total) = 0.32458E-05 rms(broyden)= 0.32454E-05 rms(prec ) = 0.35660E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4326 3.0890 2.5452 2.3757 1.7705 1.7705 1.3327 1.3327 1.4103 1.4103 1.2011 1.2011 1.1223 1.1223 0.9380 0.8835 0.8184 0.7313 0.7313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.34312326 -Hartree energ DENC = -2058.88801926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09820817 PAW double counting = 65891.16761942 -64812.95066317 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.43743036 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.93875020 eV energy without entropy = -963.93875020 energy(sigma->0) = -963.93875020 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- POTLOK: cpu time 0.0761: real time 0.0762 SETDIJ: cpu time 0.0744: real time 0.0745 EDDAV: cpu time 21.0966: real time 21.1609 DOS: cpu time 0.0052: real time 0.0052 CHARGE: cpu time 1.3884: real time 1.3896 MIXING: cpu time 0.0291: real time 0.0292 -------------------------------------------- LOOP: cpu time 22.6698: real time 22.7355 eigenvalue-minimisations : 5560 total energy-change (2. order) : 0.1407898E-08 (-0.7508658E-11) number of electron 512.0000020 magnetization augmentation part -7.8837919 magnetization Broyden mixing: rms(total) = 0.14409E-05 rms(broyden)= 0.14409E-05 rms(prec ) = 0.17037E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4525 3.1601 2.6209 2.2410 2.0295 2.0295 1.5854 1.5854 1.1917 1.1917 1.2813 1.2813 1.1733 1.1733 0.9944 0.8688 0.8688 0.8686 0.8127 0.6388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.34312326 -Hartree energ DENC = -2058.88806370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09821168 PAW double counting = 65891.16894957 -64812.95199341 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.43747139 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.93875020 eV energy without entropy = -963.93875020 energy(sigma->0) = -963.93875020 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- POTLOK: cpu time 0.0761: real time 0.0762 SETDIJ: cpu time 0.0741: real time 0.0742 EDDAV: cpu time 21.0134: real time 21.0370 DOS: cpu time 0.0052: real time 0.0052 -------------------------------------------- LOOP: cpu time 21.1688: real time 21.1926 eigenvalue-minimisations : 5503 total energy-change (2. order) : 0.1562057E-09 (-0.6999308E-11) number of electron 512.0000020 magnetization augmentation part -7.8837919 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 710.18971114 Ewald energy TEWEN = -18159.34312326 -Hartree energ DENC = -2058.88806220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09821173 PAW double counting = 65891.17100822 -64812.95405204 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1094.43746982 atomic energy EATOM = 16012.35008640 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -963.93875020 eV energy without entropy = -963.93875020 energy(sigma->0) = -963.93875020 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.6991 (the norm of the test charge is 1.0000) 1 -80.6382 2 -80.3947 3 -80.5470 4 -80.4039 5 -80.6382 6 -80.3947 7 -80.5470 8 -80.4039 9 -80.6382 10 -80.3947 11 -80.5470 12 -80.4039 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6.17610 5.34865 6.94288 -0.000000 -0.000066 0.195461 6.17610 8.91442 4.44749 -0.000000 -0.000161 -0.676776 6.17610 7.13154 9.46240 0.000000 -0.000171 0.726836 7.72012 8.02298 1.89907 0.000000 -0.000087 -0.192274 7.72012 8.02298 6.94288 -0.000000 -0.000065 0.195460 10.80818 0.89145 4.44749 0.000000 -0.000145 -0.676781 10.80818 4.45721 9.46240 0.000000 -0.000170 0.726840 9.26415 0.00000 1.89907 -0.000000 -0.000045 -0.192263 9.26415 0.00000 6.94288 -0.000000 -0.000092 0.195460 9.26415 3.56577 4.44749 -0.000000 -0.000162 -0.676784 9.26415 1.78289 9.46240 0.000000 -0.000166 0.726839 10.80818 2.67433 1.89907 0.000000 -0.000042 -0.192284 10.80818 2.67433 6.94288 -0.000000 -0.000062 0.195462 10.80818 6.24010 4.44749 0.000000 -0.000163 -0.676780 10.80818 9.80586 9.46240 0.000000 -0.000170 0.726832 9.26415 5.34865 1.89907 0.000000 -0.000088 -0.192274 9.26415 5.34865 6.94288 -0.000000 -0.000066 0.195461 9.26415 8.91442 4.44749 0.000000 -0.000161 -0.676776 9.26415 7.13154 9.46240 0.000000 -0.000171 0.726836 10.80818 8.02298 1.89907 0.000000 -0.000087 -0.192274 10.80818 8.02298 6.94288 -0.000000 -0.000065 0.195460 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.002281 0.000964 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -963.93875020 eV energy without entropy= -963.93875020 energy(sigma->0) = -963.93875020 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.2069: real time 0.2070 -------------------------------------------------------------------------------------------------------- stress matrix after NEB project (eV) 0.82513 0.00000 -0.00000 0.00000 0.80692 0.00155 -0.00000 0.00155 1.38350 FORCES: max atom, RMS 0.726840 0.482550 FORCE total and by dimension 5.459435 0.726840 Stress total and by dimension 1.801675 1.383498 Linear response reoptimize wavefunctions Linear response G [H, r] |phi>, progress : Direction: 1 ----------------------------------------- Iteration 1( 1) --------------------------------------- HAMIL1: cpu time 434.6080: real time 436.2231 LRDIAG: cpu time 7.1033: real time 7.1087 LRDIIS: cpu time 41.1731: real time 41.2886 -------------------------------------------- LOOP: cpu time 482.8844: real time 484.6204 free energy TOTEN = -2836.93449037 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- HAMIL1: cpu time 435.5616: real time 437.1107 LRDIAG: cpu time 7.1310: real time 7.1362 LRDIIS: cpu time 25.7839: real time 25.8570 -------------------------------------------- LOOP: cpu time 468.4764: real time 470.1039 free energy TOTEN = -1861.37238108 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- HAMIL1: cpu time 437.2229: real time 438.5784 LRDIAG: cpu time 4.9932: real time 4.9976 LRDIIS: cpu time 26.4748: real time 26.5846 -------------------------------------------- LOOP: cpu time 468.6909: real time 470.1606 free energy TOTEN = -1865.47182675 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- LRDIAG: cpu time 4.9088: real time 4.9980 LRDIIS: cpu time 27.8768: real time 27.9089 -------------------------------------------- LOOP: cpu time 32.7857: real time 32.9069 free energy TOTEN = -1865.66928236 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- LRDIAG: cpu time 5.0275: real time 5.0318 LRDIIS: cpu time 28.5234: real time 28.5536 -------------------------------------------- LOOP: cpu time 33.5509: real time 33.5854 free energy TOTEN = -1865.67996082 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- LRDIAG: cpu time 4.9912: real time 4.9990 LRDIIS: cpu time 29.9160: real time 30.1157 -------------------------------------------- LOOP: cpu time 34.9071: real time 35.1147 free energy TOTEN = -1865.68053264 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- LRDIAG: cpu time 4.9901: real time 5.0055 LRDIIS: cpu time 31.7497: real time 31.8780 -------------------------------------------- LOOP: cpu time 36.7398: real time 36.8835 free energy TOTEN = -1865.67797427 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- LRDIAG: cpu time 4.9963: real time 5.0094 LRDIIS: cpu time 33.0787: real time 33.2043 -------------------------------------------- LOOP: cpu time 38.0751: real time 38.2137 free energy TOTEN = -1865.67908560 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- LRDIAG: cpu time 4.9763: real time 4.9969 LRDIIS: cpu time 34.8087: real time 34.9349 -------------------------------------------- LOOP: cpu time 39.7850: real time 39.9318 free energy TOTEN = -1865.67855641 eV --------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- LRDIAG: cpu time 4.9831: real time 4.9964 LRDIIS: cpu time 35.6159: real time 35.9014 -------------------------------------------- LOOP: cpu time 40.5990: real time 40.8978 free energy TOTEN = -1865.67831962 eV --------------------------------------------------- ------------------------ aborting loop because EDIFF is reached ---------------------------------------- -------------------------------------------------------------------------------------------------------- Linear response G [H, r] |phi>, progress : Direction: 2 ----------------------------------------- Iteration 2( 1) --------------------------------------- HAMIL1: cpu time 434.0976: real time 435.6592 LRDIAG: cpu time 7.2324: real time 7.2372 LRDIIS: cpu time 40.9906: real time 41.1051 -------------------------------------------- LOOP: cpu time 482.3206: real time 484.0016 free energy TOTEN = -2678.01841583 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- HAMIL1: cpu time 435.1102: real time 436.4263 LRDIAG: cpu time 7.1037: real time 7.1091 LRDIIS: cpu time 25.6957: real time 25.7629 -------------------------------------------- LOOP: cpu time 467.9095: real time 469.2984 free energy TOTEN = -1860.53019014 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- HAMIL1: cpu time 433.4672: real time 434.1286 LRDIAG: cpu time 4.9933: real time 4.9967 LRDIIS: cpu time 26.7323: real time 26.8001 -------------------------------------------- LOOP: cpu time 465.1928: real time 465.9254 free energy TOTEN = -1864.43973859 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- LRDIAG: cpu time 5.0120: real time 5.0157 LRDIIS: cpu time 27.7964: real time 27.8654 -------------------------------------------- LOOP: cpu time 32.8084: real time 32.8811 free energy TOTEN = -1864.61526025 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- LRDIAG: cpu time 4.9752: real time 4.9784 LRDIIS: cpu time 28.4148: real time 28.4856 -------------------------------------------- LOOP: cpu time 33.3900: real time 33.4639 free energy TOTEN = -1864.62143340 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- LRDIAG: cpu time 4.9818: real time 4.9851 LRDIIS: cpu time 30.0110: real time 30.0817 -------------------------------------------- LOOP: cpu time 34.9928: real time 35.0668 free energy TOTEN = -1864.62034811 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 7) --------------------------------------- LRDIAG: cpu time 5.1122: real time 5.1156 LRDIIS: cpu time 31.6485: real time 31.7251 -------------------------------------------- LOOP: cpu time 36.7606: real time 36.8407 free energy TOTEN = -1864.62150944 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 8) --------------------------------------- LRDIAG: cpu time 5.0052: real time 5.0086 LRDIIS: cpu time 33.1082: real time 33.1844 -------------------------------------------- LOOP: cpu time 38.1134: real time 38.1931 free energy TOTEN = -1864.62083189 eV --------------------------------------------------- ----------------------------------------- Iteration 2( 9) --------------------------------------- LRDIAG: cpu time 4.9815: real time 4.9854 LRDIIS: cpu time 34.8338: real time 34.9151 -------------------------------------------- LOOP: cpu time 39.8153: real time 39.9005 free energy TOTEN = -1864.62141901 eV --------------------------------------------------- ------------------------ aborting loop because EDIFF is reached ---------------------------------------- -------------------------------------------------------------------------------------------------------- Linear response G [H, r] |phi>, progress : Direction: 3 ----------------------------------------- Iteration 3( 1) --------------------------------------- HAMIL1: cpu time 436.0714: real time 436.9931 LRDIAG: cpu time 7.1444: real time 7.1914 LRDIIS: cpu time 42.1465: real time 42.2324 -------------------------------------------- LOOP: cpu time 485.3624: real time 486.4169 free energy TOTEN = -2820.25502775 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- HAMIL1: cpu time 435.1780: real time 436.1689 LRDIAG: cpu time 7.1010: real time 7.1542 LRDIIS: cpu time 25.9651: real time 26.0195 -------------------------------------------- LOOP: cpu time 468.2441: real time 469.3426 free energy TOTEN = -1865.86645452 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- HAMIL1: cpu time 435.6910: real time 436.7763 LRDIAG: cpu time 4.9917: real time 4.9960 LRDIIS: cpu time 26.7272: real time 26.7950 -------------------------------------------- LOOP: cpu time 467.4098: real time 468.5673 free energy TOTEN = -1869.89065793 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- LRDIAG: cpu time 4.9906: real time 4.9946 LRDIIS: cpu time 27.9769: real time 28.0456 -------------------------------------------- LOOP: cpu time 32.9675: real time 33.0402 free energy TOTEN = -1869.97755070 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- LRDIAG: cpu time 4.9689: real time 4.9734 LRDIIS: cpu time 28.5705: real time 28.6402 -------------------------------------------- LOOP: cpu time 33.5394: real time 33.6136 free energy TOTEN = -1869.96622575 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 6) --------------------------------------- LRDIAG: cpu time 4.9797: real time 4.9841 LRDIIS: cpu time 30.0208: real time 30.0917 -------------------------------------------- LOOP: cpu time 35.0006: real time 35.0758 free energy TOTEN = -1869.95505857 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 7) --------------------------------------- LRDIAG: cpu time 4.9794: real time 4.9838 LRDIIS: cpu time 31.8969: real time 31.9674 -------------------------------------------- LOOP: cpu time 36.8762: real time 36.9511 free energy TOTEN = -1869.95528602 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 8) --------------------------------------- LRDIAG: cpu time 4.9978: real time 5.0018 LRDIIS: cpu time 33.1710: real time 33.2445 -------------------------------------------- LOOP: cpu time 38.1688: real time 38.2463 free energy TOTEN = -1869.95506494 eV --------------------------------------------------- ----------------------------------------- Iteration 3( 9) --------------------------------------- LRDIAG: cpu time 4.9953: real time 4.9996 LRDIIS: cpu time 34.9918: real time 35.0678 -------------------------------------------- LOOP: cpu time 39.9871: real time 40.0673 free energy TOTEN = -1869.95574422 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 2.3829: real time 2.3855 HAMIL1: cpu time 11.2282: real time 11.2392 LRDIAG: cpu time 5.1396: real time 5.1438 LRDIIS: cpu time 29.6959: real time 29.7652 LRDIAG: cpu time 7.1257: real time 7.1319 -------------------------------------------- LOOP: cpu time 55.5724: real time 55.6658 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 = -22.49199704 --------------------------------------------------- free energy TOTEN = -22.49199704 eV energy without entropy = -22.49199704 ----------------------------------------- Iteration 1( 2) --------------------------------------- POT+DIJ: cpu time 2.3841: real time 2.3867 HAMIL1: cpu time 11.1777: real time 11.2162 LRDIAG: cpu time 5.1589: real time 5.1843 LRDIIS: cpu time 26.5928: real time 26.6193 LRDIAG: cpu time 7.1212: real time 7.1637 -------------------------------------------- LOOP: cpu time 52.4348: real time 52.5703 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 = -23.08775737 --------------------------------------------------- free energy TOTEN = -23.08775737 eV energy without entropy = -23.08775737 ----------------------------------------- Iteration 1( 3) --------------------------------------- POT+DIJ: cpu time 2.5578: real time 2.5602 HAMIL1: cpu time 11.2051: real time 11.2157 LRDIAG: cpu time 5.1665: real time 5.1709 LRDIIS: cpu time 26.8765: real time 26.9416 LRDIAG: cpu time 4.9940: real time 4.9982 -------------------------------------------- LOOP: cpu time 50.7999: real time 50.8866 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 = -23.09700093 --------------------------------------------------- free energy TOTEN = -23.09700093 eV energy without entropy = -23.09700093 ----------------------------------------- Iteration 1( 4) --------------------------------------- POT+DIJ: cpu time 2.3933: real time 2.3960 HAMIL1: cpu time 11.3555: real time 11.3668 LRDIAG: cpu time 5.1132: real time 5.1513 LRDIIS: cpu time 27.3962: real time 27.4251 LRDIAG: cpu time 5.0402: real time 5.0880 -------------------------------------------- LOOP: cpu time 51.2985: real time 51.4274 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 = -23.09740203 --------------------------------------------------- free energy TOTEN = -23.09740203 eV energy without entropy = -23.09740203 ----------------------------------------- Iteration 1( 5) --------------------------------------- POT+DIJ: cpu time 2.4590: real time 2.4616 HAMIL1: cpu time 11.1887: real time 11.1996 LRDIAG: cpu time 5.1957: real time 5.2008 LRDIIS: cpu time 27.8049: real time 27.8738 LRDIAG: cpu time 5.0222: real time 5.0263 -------------------------------------------- LOOP: cpu time 51.6705: real time 51.7622 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 = -23.09742962 --------------------------------------------------- free energy TOTEN = -23.09742962 eV energy without entropy = -23.09742962 ----------------------------------------- Iteration 1( 6) --------------------------------------- POT+DIJ: cpu time 2.4445: real time 2.4468 HAMIL1: cpu time 11.2675: real time 11.2787 LRDIAG: cpu time 5.1106: real time 5.1511 LRDIIS: cpu time 28.5766: real time 28.6067 LRDIAG: cpu time 4.9592: real time 4.9993 -------------------------------------------- LOOP: cpu time 52.3585: real time 52.4826 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 = -23.09743152 --------------------------------------------------- free energy TOTEN = -23.09743152 eV energy without entropy = -23.09743152 ----------------------------------------- Iteration 1( 7) --------------------------------------- POT+DIJ: cpu time 2.3469: real time 2.3495 HAMIL1: cpu time 11.2139: real time 11.2247 LRDIAG: cpu time 5.1632: real time 5.1677 LRDIIS: cpu time 29.2753: real time 29.3432 LRDIAG: cpu time 4.9973: real time 5.0013 -------------------------------------------- LOOP: cpu time 52.9968: real time 53.0866 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 = -23.09743174 --------------------------------------------------- free energy TOTEN = -23.09743174 eV energy without entropy = -23.09743174 ----------------------------------------- Iteration 1( 8) --------------------------------------- POT+DIJ: cpu time 2.4436: real time 2.4463 HAMIL1: cpu time 11.2809: real time 11.2919 LRDIAG: cpu time 5.1115: real time 5.1537 LRDIIS: cpu time 29.5441: real time 29.5759 LRDIAG: cpu time 4.9638: real time 5.0065 -------------------------------------------- LOOP: cpu time 53.3440: real time 53.4744 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 = -23.09743189 --------------------------------------------------- free energy TOTEN = -23.09743189 eV energy without entropy = -23.09743189 ----------------------------------------- Iteration 1( 9) --------------------------------------- POT+DIJ: cpu time 2.3410: real time 2.3436 HAMIL1: cpu time 11.2893: real time 11.3006 LRDIAG: cpu time 5.2433: real time 5.2481 LRDIIS: cpu time 29.9153: real time 29.9835 LRDIAG: cpu time 5.0088: real time 5.0129 -------------------------------------------- LOOP: cpu time 53.7978: real time 53.8888 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 = -23.09743204 --------------------------------------------------- free energy TOTEN = -23.09743204 eV energy without entropy = -23.09743204 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 1 : 46.194 -0.000 0.000 dielectric tensor component 1 : 7.257 -0.000 0.000 -------------------------------------------------------------------------------------------------------- Linear response to external field (no local field effect), progress : Direction: 2 ----------------------------------------- Iteration 2( 1) --------------------------------------- POT+DIJ: cpu time 2.3615: real time 2.3640 HAMIL1: cpu time 11.1746: real time 11.2253 LRDIAG: cpu time 5.1709: real time 5.1754 LRDIIS: cpu time 29.8092: real time 29.8817 LRDIAG: cpu time 7.2945: real time 7.3007 -------------------------------------------- LOOP: cpu time 55.8106: real time 55.9471 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 = -22.48466893 --------------------------------------------------- free energy TOTEN = -22.48466893 eV energy without entropy = -22.48466893 ----------------------------------------- Iteration 2( 2) --------------------------------------- POT+DIJ: cpu time 2.5309: real time 2.5339 HAMIL1: cpu time 11.2659: real time 11.2771 LRDIAG: cpu time 5.1482: real time 5.1525 LRDIIS: cpu time 26.7806: real time 26.8464 LRDIAG: cpu time 7.3587: real time 7.3645 -------------------------------------------- LOOP: cpu time 53.0845: real time 53.1746 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 = -23.07371922 --------------------------------------------------- free energy TOTEN = -23.07371922 eV energy without entropy = -23.07371922 ----------------------------------------- Iteration 2( 3) --------------------------------------- POT+DIJ: cpu time 2.4436: real time 2.4564 HAMIL1: cpu time 11.4278: real time 11.4721 LRDIAG: cpu time 5.1454: real time 5.1497 LRDIIS: cpu time 27.0263: real time 27.0929 LRDIAG: cpu time 5.0012: real time 5.0058 -------------------------------------------- LOOP: cpu time 51.0444: real time 51.1769 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 = -23.08285549 --------------------------------------------------- free energy TOTEN = -23.08285549 eV energy without entropy = -23.08285549 ----------------------------------------- Iteration 2( 4) --------------------------------------- POT+DIJ: cpu time 2.5262: real time 2.5286 HAMIL1: cpu time 11.2254: real time 11.2362 LRDIAG: cpu time 5.1937: real time 5.1980 LRDIIS: cpu time 27.5487: real time 27.6165 LRDIAG: cpu time 5.0229: real time 5.0272 -------------------------------------------- LOOP: cpu time 51.5169: real time 51.6068 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 = -23.08325183 --------------------------------------------------- free energy TOTEN = -23.08325183 eV energy without entropy = -23.08325183 ----------------------------------------- Iteration 2( 5) --------------------------------------- POT+DIJ: cpu time 2.3952: real time 2.3977 HAMIL1: cpu time 11.1908: real time 11.2385 LRDIAG: cpu time 5.1899: real time 5.1944 LRDIIS: cpu time 27.9970: real time 28.0461 LRDIAG: cpu time 5.0375: real time 5.0414 -------------------------------------------- LOOP: cpu time 51.8104: real time 51.9182 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 = -23.08327962 --------------------------------------------------- free energy TOTEN = -23.08327962 eV energy without entropy = -23.08327962 ----------------------------------------- Iteration 2( 6) --------------------------------------- POT+DIJ: cpu time 2.5725: real time 2.5749 HAMIL1: cpu time 11.2315: real time 11.2423 LRDIAG: cpu time 5.1609: real time 5.1654 LRDIIS: cpu time 28.6984: real time 28.7621 LRDIAG: cpu time 5.0086: real time 5.0123 -------------------------------------------- LOOP: cpu time 52.6719: real time 52.7571 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 = -23.08328148 --------------------------------------------------- free energy TOTEN = -23.08328148 eV energy without entropy = -23.08328148 ----------------------------------------- Iteration 2( 7) --------------------------------------- POT+DIJ: cpu time 2.3283: real time 2.3307 HAMIL1: cpu time 11.1574: real time 11.2381 LRDIAG: cpu time 5.1644: real time 5.1686 LRDIIS: cpu time 29.6007: real time 29.6731 LRDIAG: cpu time 5.0030: real time 5.0073 -------------------------------------------- LOOP: cpu time 53.2539: real time 53.4178 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 = -23.08328170 --------------------------------------------------- free energy TOTEN = -23.08328170 eV energy without entropy = -23.08328170 ----------------------------------------- Iteration 2( 8) --------------------------------------- POT+DIJ: cpu time 2.3453: real time 2.3478 HAMIL1: cpu time 11.2611: real time 11.2728 LRDIAG: cpu time 5.1476: real time 5.1520 LRDIIS: cpu time 29.7489: real time 29.8150 LRDIAG: cpu time 5.0169: real time 5.0206 -------------------------------------------- LOOP: cpu time 53.5199: real time 53.6082 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 = -23.08328203 --------------------------------------------------- free energy TOTEN = -23.08328203 eV energy without entropy = -23.08328203 ----------------------------------------- Iteration 2( 9) --------------------------------------- POT+DIJ: cpu time 2.3669: real time 2.4033 HAMIL1: cpu time 11.2628: real time 11.2729 LRDIAG: cpu time 5.1630: real time 5.1671 LRDIIS: cpu time 29.9701: real time 30.0370 LRDIAG: cpu time 4.9899: real time 4.9935 -------------------------------------------- LOOP: cpu time 53.7529: real time 53.8739 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 = -23.08328220 --------------------------------------------------- free energy TOTEN = -23.08328220 eV energy without entropy = -23.08328220 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 2 : 0.000 46.167 -0.000 dielectric tensor component 2 : 0.000 7.254 -0.000 -------------------------------------------------------------------------------------------------------- Linear response to external field (no local field effect), progress : Direction: 3 ----------------------------------------- Iteration 3( 1) --------------------------------------- POT+DIJ: cpu time 2.9482: real time 2.9508 HAMIL1: cpu time 11.3744: real time 11.4213 LRDIAG: cpu time 5.3056: real time 5.3101 LRDIIS: cpu time 30.0984: real time 30.1633 LRDIAG: cpu time 7.2549: real time 7.2609 -------------------------------------------- LOOP: cpu time 56.9816: real time 57.1065 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 = -23.47623937 --------------------------------------------------- free energy TOTEN = -23.47623937 eV energy without entropy = -23.47623937 ----------------------------------------- Iteration 3( 2) --------------------------------------- POT+DIJ: cpu time 2.5324: real time 2.5348 HAMIL1: cpu time 11.2215: real time 11.2325 LRDIAG: cpu time 5.1462: real time 5.1501 LRDIIS: cpu time 26.6184: real time 26.6795 LRDIAG: cpu time 7.1870: real time 7.1921 -------------------------------------------- LOOP: cpu time 52.7056: real time 52.7890 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 = -24.21016353 --------------------------------------------------- free energy TOTEN = -24.21016353 eV energy without entropy = -24.21016353 ----------------------------------------- Iteration 3( 3) --------------------------------------- POT+DIJ: cpu time 2.3990: real time 2.4013 HAMIL1: cpu time 11.2030: real time 11.2482 LRDIAG: cpu time 5.1427: real time 5.1478 LRDIIS: cpu time 26.9999: real time 27.0627 LRDIAG: cpu time 5.0143: real time 5.0179 -------------------------------------------- LOOP: cpu time 50.7590: real time 50.8780 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 = -24.22128012 --------------------------------------------------- free energy TOTEN = -24.22128012 eV energy without entropy = -24.22128012 ----------------------------------------- Iteration 3( 4) --------------------------------------- POT+DIJ: cpu time 2.3445: real time 2.3469 HAMIL1: cpu time 11.3698: real time 11.3798 LRDIAG: cpu time 5.1390: real time 5.1431 LRDIIS: cpu time 27.4499: real time 27.5129 LRDIAG: cpu time 5.0366: real time 5.0424 -------------------------------------------- LOOP: cpu time 51.3399: real time 51.4252 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 = -24.22169624 --------------------------------------------------- free energy TOTEN = -24.22169624 eV energy without entropy = -24.22169624 ----------------------------------------- Iteration 3( 5) --------------------------------------- POT+DIJ: cpu time 2.7795: real time 2.7820 HAMIL1: cpu time 11.2045: real time 11.2485 LRDIAG: cpu time 5.1405: real time 5.1444 LRDIIS: cpu time 27.8141: real time 27.8766 LRDIAG: cpu time 4.9848: real time 4.9887 -------------------------------------------- LOOP: cpu time 51.9235: real time 52.0403 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 = -24.22172409 --------------------------------------------------- free energy TOTEN = -24.22172409 eV energy without entropy = -24.22172409 ----------------------------------------- Iteration 3( 6) --------------------------------------- POT+DIJ: cpu time 2.3221: real time 2.3245 HAMIL1: cpu time 11.2740: real time 11.2844 LRDIAG: cpu time 5.1370: real time 5.1412 LRDIIS: cpu time 28.6817: real time 28.7444 LRDIAG: cpu time 4.9906: real time 4.9943 -------------------------------------------- LOOP: cpu time 52.4055: real time 52.4889 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 = -24.22172568 --------------------------------------------------- free energy TOTEN = -24.22172568 eV energy without entropy = -24.22172568 ----------------------------------------- Iteration 3( 7) --------------------------------------- POT+DIJ: cpu time 2.3608: real time 2.3633 HAMIL1: cpu time 11.1854: real time 11.2273 LRDIAG: cpu time 5.1504: real time 5.1542 LRDIIS: cpu time 29.3435: real time 29.4050 LRDIAG: cpu time 4.9890: real time 4.9924 -------------------------------------------- LOOP: cpu time 53.0293: real time 53.1422 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 = -24.22172639 --------------------------------------------------- free energy TOTEN = -24.22172639 eV energy without entropy = -24.22172639 ----------------------------------------- Iteration 3( 8) --------------------------------------- POT+DIJ: cpu time 2.3839: real time 2.3865 HAMIL1: cpu time 11.2073: real time 11.2185 LRDIAG: cpu time 5.1569: real time 5.1609 LRDIIS: cpu time 29.3966: real time 29.4572 LRDIAG: cpu time 5.0018: real time 5.0054 -------------------------------------------- LOOP: cpu time 53.1465: real time 53.2286 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 = -24.22172656 --------------------------------------------------- free energy TOTEN = -24.22172656 eV energy without entropy = -24.22172656 ----------------------------------------- Iteration 3( 9) --------------------------------------- POT+DIJ: cpu time 2.3977: real time 2.4001 HAMIL1: cpu time 11.1854: real time 11.2271 LRDIAG: cpu time 5.1508: real time 5.1549 LRDIIS: cpu time 29.5819: real time 29.6445 LRDIAG: cpu time 4.9895: real time 4.9929 -------------------------------------------- LOOP: cpu time 53.3054: real time 53.4195 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 = -24.22172678 --------------------------------------------------- free energy TOTEN = -24.22172678 eV energy without entropy = -24.22172678 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 3 : 0.000 -0.000 48.442 dielectric tensor component 3 : 0.000 -0.000 7.562 -------------------------------------------------------------------------------------------------------- HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects) ------------------------------------------------------ 7.257397 0.000008 0.000018 -0.000001 7.253649 -0.000011 0.000014 -0.000002 7.561866 ------------------------------------------------------ -------------------------------------------------------------------------------------------------------- Linear response to external field, progress : Direction: 1 ----------------------------------------- Iteration 1( 1) --------------------------------------- POT+DIJ: cpu time 2.4136: real time 2.4160 HAMIL1: cpu time 11.2002: real time 11.2106 LRDIAG: cpu time 5.1542: real time 5.1585 LRDIIS: cpu time 29.7359: real time 29.7979 LRDIAG: cpu time 7.1044: real time 7.1418 -------------------------------------------- LOOP: cpu time 55.6084: real time 55.7249 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 = -22.49199704 --------------------------------------------------- free energy TOTEN = -22.49199704 eV energy without entropy = -22.49199704 ----------------------------------------- Iteration 1( 2) --------------------------------------- POT+DIJ: cpu time 2.3821: real time 2.3844 HAMIL1: cpu time 11.2206: real time 11.2311 LRDIAG: cpu time 5.1475: real time 5.1512 LRDIIS: cpu time 26.6474: real time 26.7079 LRDIAG: cpu time 7.1034: real time 7.1083 MIXING: cpu time 0.0301: real time 0.0301 -------------------------------------------- LOOP: cpu time 57.1460: real time 57.2317 Broyden mixing: rms(total) = 0.69608E+00 rms(broyden)= 0.69596E+00 rms(prec ) = 0.82051E+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 = -23.08775737 --------------------------------------------------- free energy TOTEN = -23.08775737 eV energy without entropy = -23.08775737 ----------------------------------------- Iteration 1( 3) --------------------------------------- POT+DIJ: cpu time 2.3834: real time 2.3858 HAMIL1: cpu time 11.1645: real time 11.2070 LRDIAG: cpu time 5.1479: real time 5.1517 LRDIIS: cpu time 26.8268: real time 26.8614 LRDIAG: cpu time 4.9639: real time 4.9921 MIXING: cpu time 0.0297: real time 0.0298 -------------------------------------------- LOOP: cpu time 55.1277: real time 55.2427 Broyden mixing: rms(total) = 0.41104E+00 rms(broyden)= 0.41103E+00 rms(prec ) = 0.47826E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3589 2.3589 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.43851292 -V(xc)+E(xc) XCENC = 0.25248448 PAW double counting = 1.95173066 -1.94957274 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.25380774 --------------------------------------------------- free energy TOTEN = -22.43767825 eV energy without entropy = -22.43767825 ----------------------------------------- Iteration 1( 4) --------------------------------------- POT+DIJ: cpu time 2.3549: real time 2.3570 HAMIL1: cpu time 11.2004: real time 11.2103 LRDIAG: cpu time 5.1445: real time 5.1485 LRDIIS: cpu time 27.0226: real time 27.0815 LRDIAG: cpu time 4.9855: real time 4.9888 MIXING: cpu time 0.0305: real time 0.0305 -------------------------------------------- LOOP: cpu time 55.3487: real time 55.4306 Broyden mixing: rms(total) = 0.64085E-01 rms(broyden)= 0.64083E-01 rms(prec ) = 0.72808E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.2201 2.0636 2.3766 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.33118954 -V(xc)+E(xc) XCENC = 1.41790283 PAW double counting = 10.44328000 -10.42996485 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.44662557 --------------------------------------------------- free energy TOTEN = -22.34659713 eV energy without entropy = -22.34659713 ----------------------------------------- Iteration 1( 5) --------------------------------------- POT+DIJ: cpu time 2.3846: real time 2.3869 HAMIL1: cpu time 11.1553: real time 11.1974 LRDIAG: cpu time 5.1442: real time 5.1480 LRDIIS: cpu time 27.1431: real time 27.2022 LRDIAG: cpu time 4.9886: real time 4.9919 MIXING: cpu time 0.0302: real time 0.0303 -------------------------------------------- LOOP: cpu time 55.4606: real time 55.5745 Broyden mixing: rms(total) = 0.76426E-02 rms(broyden)= 0.76415E-02 rms(prec ) = 0.83494E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0218 1.5014 2.4717 2.0923 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.40643365 -V(xc)+E(xc) XCENC = 1.54879926 PAW double counting = 10.34889758 -10.33342449 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.54040885 --------------------------------------------------- free energy TOTEN = -22.38257014 eV energy without entropy = -22.38257014 ----------------------------------------- Iteration 1( 6) --------------------------------------- POT+DIJ: cpu time 2.3535: real time 2.3557 HAMIL1: cpu time 11.2053: real time 11.2151 LRDIAG: cpu time 5.1439: real time 5.1576 LRDIIS: cpu time 27.8753: real time 27.9255 LRDIAG: cpu time 4.9909: real time 4.9943 MIXING: cpu time 0.0314: real time 0.0314 -------------------------------------------- LOOP: cpu time 56.1704: real time 56.2853 Broyden mixing: rms(total) = 0.37136E-02 rms(broyden)= 0.37133E-02 rms(prec ) = 0.39855E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1201 1.0580 3.0523 1.8667 2.5032 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41942853 -V(xc)+E(xc) XCENC = 1.56269343 PAW double counting = 10.14609126 -10.13065920 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.54632970 --------------------------------------------------- free energy TOTEN = -22.38763274 eV energy without entropy = -22.38763274 ----------------------------------------- Iteration 1( 7) --------------------------------------- POT+DIJ: cpu time 2.3701: real time 2.3722 HAMIL1: cpu time 11.2324: real time 11.2428 LRDIAG: cpu time 5.1600: real time 5.1640 LRDIIS: cpu time 27.6768: real time 27.7369 LRDIAG: cpu time 5.0056: real time 5.0097 MIXING: cpu time 0.0304: real time 0.0305 -------------------------------------------- LOOP: cpu time 56.0847: real time 56.1694 Broyden mixing: rms(total) = 0.77188E-03 rms(broyden)= 0.77177E-03 rms(prec ) = 0.90726E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8672 2.8468 2.4394 1.9719 1.1584 0.9194 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42273482 -V(xc)+E(xc) XCENC = 1.56912797 PAW double counting = 9.94378562 -9.92844656 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.55281311 --------------------------------------------------- free energy TOTEN = -22.39108090 eV energy without entropy = -22.39108090 ----------------------------------------- Iteration 1( 8) --------------------------------------- POT+DIJ: cpu time 2.3251: real time 2.3274 HAMIL1: cpu time 11.2192: real time 11.2646 LRDIAG: cpu time 5.1609: real time 5.1654 LRDIIS: cpu time 28.4273: real time 28.4893 LRDIAG: cpu time 4.9870: real time 4.9911 MIXING: cpu time 0.0311: real time 0.0311 -------------------------------------------- LOOP: cpu time 56.8262: real time 56.9485 Broyden mixing: rms(total) = 0.20100E-03 rms(broyden)= 0.20096E-03 rms(prec ) = 0.23482E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8901 2.9062 2.4539 2.0146 2.0146 0.9757 0.9757 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42537507 -V(xc)+E(xc) XCENC = 1.56980946 PAW double counting = 9.96945545 -9.95410795 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.55069742 --------------------------------------------------- free energy TOTEN = -22.39091553 eV energy without entropy = -22.39091553 ----------------------------------------- Iteration 1( 9) --------------------------------------- POT+DIJ: cpu time 2.5978: real time 2.6004 HAMIL1: cpu time 11.2529: real time 11.2636 LRDIAG: cpu time 5.1550: real time 5.1594 LRDIIS: cpu time 28.8851: real time 28.9529 LRDIAG: cpu time 5.0120: real time 5.0163 MIXING: cpu time 0.0192: real time 0.0192 -------------------------------------------- LOOP: cpu time 57.5396: real time 57.6335 Broyden mixing: rms(total) = 0.39597E-04 rms(broyden)= 0.39585E-04 rms(prec ) = 0.44485E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8260 2.8874 2.5021 2.3224 1.9164 1.2050 1.0192 0.9297 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42495784 -V(xc)+E(xc) XCENC = 1.56977524 PAW double counting = 9.97177503 -9.95641751 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.55114993 --------------------------------------------------- free energy TOTEN = -22.39097502 eV energy without entropy = -22.39097502 ----------------------------------------- Iteration 1( 10) --------------------------------------- POT+DIJ: cpu time 2.5489: real time 2.5864 HAMIL1: cpu time 11.2550: real time 11.2657 LRDIAG: cpu time 5.1742: real time 5.1787 LRDIIS: cpu time 30.8486: real time 30.9116 LRDIAG: cpu time 4.9825: real time 4.9862 MIXING: cpu time 0.0203: real time 0.0203 -------------------------------------------- LOOP: cpu time 59.4534: real time 59.5766 Broyden mixing: rms(total) = 0.19115E-04 rms(broyden)= 0.19114E-04 rms(prec ) = 0.20627E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8850 2.9427 2.7136 2.4626 2.1635 1.8785 1.0063 0.9565 0.9565 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42495686 -V(xc)+E(xc) XCENC = 1.56975424 PAW double counting = 9.97181089 -9.95645396 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.55113384 --------------------------------------------------- free energy TOTEN = -22.39097953 eV energy without entropy = -22.39097953 ----------------------------------------- Iteration 1( 11) --------------------------------------- POT+DIJ: cpu time 2.3214: real time 2.3238 HAMIL1: cpu time 11.1896: real time 11.2317 LRDIAG: cpu time 5.1634: real time 5.1678 LRDIIS: cpu time 32.1330: real time 32.1982 LRDIAG: cpu time 4.9961: real time 5.0002 MIXING: cpu time 0.0209: real time 0.0210 -------------------------------------------- LOOP: cpu time 60.4299: real time 60.5524 Broyden mixing: rms(total) = 0.60985E-05 rms(broyden)= 0.60979E-05 rms(prec ) = 0.73480E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7912 2.9205 2.7506 2.4473 2.1360 1.9181 1.0587 1.0587 0.9441 0.8872 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42494084 -V(xc)+E(xc) XCENC = 1.56975987 PAW double counting = 9.97288706 -9.95752895 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.55115936 --------------------------------------------------- free energy TOTEN = -22.39098223 eV energy without entropy = -22.39098223 ----------------------------------------- Iteration 1( 12) --------------------------------------- POT+DIJ: cpu time 2.3097: real time 2.3120 HAMIL1: cpu time 11.3864: real time 11.3973 LRDIAG: cpu time 5.2404: real time 5.2452 LRDIIS: cpu time 33.6711: real time 33.7387 LRDIAG: cpu time 4.9561: real time 4.9913 MIXING: cpu time 0.0218: real time 0.0218 -------------------------------------------- LOOP: cpu time 62.2147: real time 62.3392 Broyden mixing: rms(total) = 0.12641E-05 rms(broyden)= 0.12637E-05 rms(prec ) = 0.13956E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7422 2.9312 2.7280 2.4483 2.1645 1.8981 1.3945 1.0762 0.9429 0.9429 0.8949 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42494814 -V(xc)+E(xc) XCENC = 1.56975950 PAW double counting = 9.97282413 -9.95746627 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.55115123 --------------------------------------------------- free energy TOTEN = -22.39098201 eV energy without entropy = -22.39098201 ----------------------------------------- Iteration 1( 13) --------------------------------------- POT+DIJ: cpu time 2.3835: real time 2.3857 HAMIL1: cpu time 11.2726: real time 11.2834 LRDIAG: cpu time 5.1479: real time 5.1522 LRDIIS: cpu time 34.6922: real time 34.7624 LRDIAG: cpu time 4.9906: real time 4.9944 MIXING: cpu time 0.0350: real time 0.0351 -------------------------------------------- LOOP: cpu time 63.0954: real time 63.2225 Broyden mixing: rms(total) = 0.93416E-06 rms(broyden)= 0.93408E-06 rms(prec ) = 0.10919E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7088 2.9452 2.7434 2.4554 2.2300 1.8810 1.8810 1.0679 0.9807 0.9807 0.9223 0.7097 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42494931 -V(xc)+E(xc) XCENC = 1.56976014 PAW double counting = 9.97282400 -9.95746614 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.55115079 --------------------------------------------------- free energy TOTEN = -22.39098211 eV energy without entropy = -22.39098211 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 1 : 44.384 0.000 0.000 dielectric tensor component 1 : 7.012 0.000 0.000 -------------------------------------------------------------------------------------------------------- FORLOC: cpu time 0.0304: real time 0.0304 FORNL : cpu time 15.4719: real time 15.4833 STRESS: cpu time 23.0871: real time 23.1402 FORCOR: cpu time 0.0644: real time 0.0644 OFIELD: cpu time 0.0041: real time 0.0041 FORLOC: cpu time 0.0305: real time 0.0305 FORNL : cpu time 15.4760: real time 15.4882 STRESS: cpu time 23.3227: real time 23.3757 FORCOR: cpu time 0.0644: real time 0.0644 OFIELD: cpu time 0.0041: real time 0.0041 FORNLD: cpu time 514.0613: real time 515.0382 PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst) ----------------------------------------------------------------------------- -0.00134 0.13869 48.61233 ( -0.00002 -0.00674 1.91261) 0.13871 0.00118 -0.00012 ( -0.00674 -0.00002 0.00000) 48.61237 -0.00019 0.00058 ( 1.91261 0.00000 -0.00002) PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2) ----------------------------------------------------------------------------- -0.00002 0.00166 0.58304 0.00166 0.00001 -0.00000 0.58304 -0.00000 0.00001 POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic) ----------------------------------------------------------------------------------------- 1.54402 0.89144 2.52011 2.67818 0.00001 0.00003 ( 0.21279 4.00000) 1.54402 4.45720 7.58777 2.65982 -0.00002 0.00001 ( 0.21294 4.00000) 0.00000 0.00000 0.00283 2.66939 0.00002 -0.00003 ( 0.21274 4.00000) 0.00000 0.00000 5.04904 2.68535 0.00005 0.00002 ( 0.21282 4.00000) 0.00000 3.56576 2.52011 2.67818 0.00002 -0.00001 ( 0.21279 4.00000) 0.00000 1.78288 7.58777 2.65984 -0.00002 0.00003 ( 0.21294 4.00000) 1.54402 2.67433 0.00283 2.66939 -0.00004 -0.00001 ( 0.21274 4.00000) 1.54402 2.67433 5.04904 2.68539 -0.00000 0.00001 ( 0.21282 4.00000) 1.54402 6.24009 2.52011 2.67816 0.00001 -0.00004 ( 0.21279 4.00000) 1.54402 9.80585 7.58777 2.65985 -0.00001 -0.00005 ( 0.21294 4.00000) 0.00000 5.34865 0.00283 2.66940 -0.00001 0.00001 ( 0.21274 4.00000) 0.00000 5.34865 5.04904 2.68538 0.00003 0.00001 ( 0.21282 4.00000) 0.00000 8.91441 2.52011 2.67821 -0.00006 0.00001 ( 0.21279 4.00000) 0.00000 7.13153 7.58777 2.65983 -0.00006 0.00002 ( 0.21294 4.00000) 1.54402 8.02298 0.00283 2.66939 -0.00001 -0.00001 ( 0.21274 4.00000) 1.54402 8.02298 5.04904 2.68538 0.00003 -0.00001 ( 0.21282 4.00000) 4.63208 0.89144 2.52011 2.67824 0.00002 -0.00001 ( 0.21279 4.00000) 4.63208 4.45720 7.58777 2.65982 -0.00002 -0.00003 ( 0.21294 4.00000) 3.08805 0.00000 0.00283 2.66939 0.00003 -0.00002 ( 0.21274 4.00000) 3.08805 0.00000 5.04904 2.68538 -0.00001 -0.00001 ( 0.21282 4.00000) 3.08805 3.56576 2.52011 2.67822 0.00003 0.00001 ( 0.21279 4.00000) 3.08805 1.78288 7.58777 2.65983 0.00000 -0.00003 ( 0.21294 4.00000) 4.63208 2.67433 0.00283 2.66941 -0.00003 0.00002 ( 0.21274 4.00000) 4.63208 2.67433 5.04904 2.68537 0.00002 0.00001 ( 0.21282 4.00000) 4.63208 6.24009 2.52011 2.67822 0.00004 0.00000 ( 0.21279 4.00000) 4.63208 9.80585 7.58777 2.65983 0.00002 0.00002 ( 0.21294 4.00000) 3.08805 5.34865 0.00283 2.66940 0.00003 0.00003 ( 0.21274 4.00000) 3.08805 5.34865 5.04904 2.68542 -0.00003 -0.00001 ( 0.21282 4.00000) 3.08805 8.91441 2.52011 2.67821 -0.00002 -0.00000 ( 0.21279 4.00000) 3.08805 7.13153 7.58777 2.65985 -0.00002 0.00001 ( 0.21294 4.00000) 4.63208 8.02298 0.00283 2.66943 0.00003 0.00000 ( 0.21274 4.00000) 4.63208 8.02298 5.04904 2.68542 0.00002 -0.00001 ( 0.21282 4.00000) 7.72012 0.89144 2.52011 2.67817 0.00005 0.00000 ( 0.21279 4.00000) 7.72012 4.45720 7.58777 2.65982 -0.00005 0.00001 ( 0.21294 4.00000) 6.17610 0.00000 0.00283 2.66941 0.00003 0.00002 ( 0.21274 4.00000) 6.17610 0.00000 5.04904 2.68538 -0.00002 0.00002 ( 0.21282 4.00000) 6.17610 3.56576 2.52011 2.67825 -0.00003 0.00001 ( 0.21279 4.00000) 6.17610 1.78288 7.58777 2.65984 -0.00004 0.00001 ( 0.21294 4.00000) 7.72012 2.67433 0.00283 2.66937 0.00001 0.00001 ( 0.21274 4.00000) 7.72012 2.67433 5.04904 2.68536 0.00001 0.00004 ( 0.21282 4.00000) 7.72012 6.24009 2.52011 2.67816 0.00001 -0.00001 ( 0.21279 4.00000) 7.72012 9.80585 7.58777 2.65984 0.00001 -0.00007 ( 0.21294 4.00000) 6.17610 5.34865 0.00283 2.66943 0.00002 0.00002 ( 0.21274 4.00000) 6.17610 5.34865 5.04904 2.68540 0.00003 0.00000 ( 0.21282 4.00000) 6.17610 8.91441 2.52011 2.67818 -0.00000 0.00001 ( 0.21279 4.00000) 6.17610 7.13153 7.58777 2.65981 0.00003 0.00001 ( 0.21294 4.00000) 7.72012 8.02298 0.00283 2.66944 -0.00002 0.00001 ( 0.21274 4.00000) 7.72012 8.02298 5.04904 2.68538 0.00001 -0.00001 ( 0.21282 4.00000) 10.80818 0.89144 2.52011 2.67820 0.00010 0.00001 ( 0.21279 4.00000) 10.80818 4.45720 7.58777 2.65984 -0.00001 0.00000 ( 0.21294 4.00000) 9.26415 0.00000 0.00283 2.66943 0.00005 -0.00001 ( 0.21274 4.00000) 9.26415 0.00000 5.04904 2.68543 0.00002 -0.00006 ( 0.21282 4.00000) 9.26415 3.56576 2.52011 2.67819 -0.00000 -0.00004 ( 0.21279 4.00000) 9.26415 1.78288 7.58777 2.65983 0.00001 -0.00001 ( 0.21294 4.00000) 10.80818 2.67433 0.00283 2.66940 0.00003 0.00001 ( 0.21274 4.00000) 10.80818 2.67433 5.04904 2.68539 -0.00001 0.00001 ( 0.21282 4.00000) 10.80818 6.24009 2.52011 2.67823 -0.00000 -0.00004 ( 0.21279 4.00000) 10.80818 9.80585 7.58777 2.65984 0.00003 -0.00003 ( 0.21294 4.00000) 9.26415 5.34865 0.00283 2.66940 0.00000 -0.00002 ( 0.21274 4.00000) 9.26415 5.34865 5.04904 2.68537 -0.00002 0.00001 ( 0.21282 4.00000) 9.26415 8.91441 2.52011 2.67822 0.00000 0.00002 ( 0.21279 4.00000) 9.26415 7.13153 7.58777 2.65981 -0.00006 0.00003 ( 0.21294 4.00000) 10.80818 8.02298 0.00283 2.66941 0.00000 -0.00001 ( 0.21274 4.00000) 10.80818 8.02298 5.04904 2.68541 0.00002 -0.00002 ( 0.21282 4.00000) 1.54402 0.89145 4.44749 -2.69733 0.00011 0.00002 ( -0.08971 4.00000) 1.54402 4.45721 9.46240 -2.69040 0.00004 0.00004 ( -0.08971 4.00000) 0.00000 0.00000 1.89907 -2.65175 0.00009 -0.00004 ( -0.08981 4.00000) 0.00000 0.00000 6.94288 -2.64778 -0.00013 0.00000 ( -0.08931 4.00000) 0.00000 3.56577 4.44749 -2.69738 -0.00006 -0.00001 ( -0.08971 4.00000) 0.00000 1.78289 9.46240 -2.69034 -0.00004 -0.00006 ( -0.08971 4.00000) 1.54402 2.67433 1.89907 -2.65174 0.00007 -0.00004 ( -0.08981 4.00000) 1.54402 2.67433 6.94288 -2.64775 -0.00004 0.00001 ( -0.08931 4.00000) 1.54402 6.24010 4.44749 -2.69735 -0.00004 -0.00014 ( -0.08971 4.00000) 1.54402 9.80586 9.46240 -2.69031 0.00002 -0.00009 ( -0.08971 4.00000) 0.00000 5.34865 1.89907 -2.65172 0.00005 -0.00003 ( -0.08981 4.00000) 0.00000 5.34865 6.94288 -2.64775 0.00003 -0.00005 ( -0.08931 4.00000) 0.00000 8.91442 4.44749 -2.69727 0.00002 0.00001 ( -0.08971 4.00000) 0.00000 7.13154 9.46240 -2.69037 0.00005 -0.00000 ( -0.08971 4.00000) 1.54402 8.02298 1.89907 -2.65178 -0.00001 -0.00008 ( -0.08981 4.00000) 1.54402 8.02298 6.94288 -2.64776 -0.00010 -0.00004 ( -0.08931 4.00000) 4.63208 0.89145 4.44749 -2.69733 0.00006 -0.00010 ( -0.08971 4.00000) 4.63208 4.45721 9.46240 -2.69038 -0.00003 -0.00004 ( -0.08971 4.00000) 3.08805 0.00000 1.89907 -2.65173 -0.00001 0.00004 ( -0.08981 4.00000) 3.08805 0.00000 6.94288 -2.64772 -0.00006 -0.00006 ( -0.08931 4.00000) 3.08805 3.56577 4.44749 -2.69731 0.00004 -0.00000 ( -0.08971 4.00000) 3.08805 1.78289 9.46240 -2.69044 -0.00004 -0.00001 ( -0.08971 4.00000) 4.63208 2.67433 1.89907 -2.65173 0.00000 -0.00000 ( -0.08981 4.00000) 4.63208 2.67433 6.94288 -2.64784 -0.00007 0.00001 ( -0.08931 4.00000) 4.63208 6.24010 4.44749 -2.69735 0.00002 -0.00003 ( -0.08971 4.00000) 4.63208 9.80586 9.46240 -2.69031 0.00004 -0.00003 ( -0.08971 4.00000) 3.08805 5.34865 1.89907 -2.65165 0.00003 0.00004 ( -0.08981 4.00000) 3.08805 5.34865 6.94288 -2.64771 0.00001 -0.00004 ( -0.08931 4.00000) 3.08805 8.91442 4.44749 -2.69730 0.00011 0.00001 ( -0.08971 4.00000) 3.08805 7.13154 9.46240 -2.69038 -0.00000 -0.00002 ( -0.08971 4.00000) 4.63208 8.02298 1.89907 -2.65166 0.00007 0.00004 ( -0.08981 4.00000) 4.63208 8.02298 6.94288 -2.64776 -0.00001 0.00003 ( -0.08931 4.00000) 7.72012 0.89145 4.44749 -2.69738 0.00001 0.00001 ( -0.08971 4.00000) 7.72012 4.45721 9.46240 -2.69034 0.00005 0.00002 ( -0.08971 4.00000) 6.17610 0.00000 1.89907 -2.65169 0.00006 -0.00010 ( -0.08981 4.00000) 6.17610 0.00000 6.94288 -2.64772 -0.00008 0.00000 ( -0.08931 4.00000) 6.17610 3.56577 4.44749 -2.69732 0.00004 0.00002 ( -0.08971 4.00000) 6.17610 1.78289 9.46240 -2.69031 -0.00001 0.00003 ( -0.08971 4.00000) 7.72012 2.67433 1.89907 -2.65177 -0.00002 0.00002 ( -0.08981 4.00000) 7.72012 2.67433 6.94288 -2.64784 -0.00002 0.00005 ( -0.08931 4.00000) 7.72012 6.24010 4.44749 -2.69733 0.00006 -0.00003 ( -0.08971 4.00000) 7.72012 9.80586 9.46240 -2.69031 -0.00009 -0.00003 ( -0.08971 4.00000) 6.17610 5.34865 1.89907 -2.65171 0.00004 0.00003 ( -0.08981 4.00000) 6.17610 5.34865 6.94288 -2.64779 -0.00006 -0.00003 ( -0.08931 4.00000) 6.17610 8.91442 4.44749 -2.69733 0.00002 0.00004 ( -0.08971 4.00000) 6.17610 7.13154 9.46240 -2.69043 -0.00005 0.00002 ( -0.08971 4.00000) 7.72012 8.02298 1.89907 -2.65174 0.00007 -0.00004 ( -0.08981 4.00000) 7.72012 8.02298 6.94288 -2.64773 -0.00001 -0.00002 ( -0.08931 4.00000) 10.80818 0.89145 4.44749 -2.69734 -0.00002 0.00000 ( -0.08971 4.00000) 10.80818 4.45721 9.46240 -2.69030 -0.00003 -0.00001 ( -0.08971 4.00000) 9.26415 0.00000 1.89907 -2.65170 0.00016 0.00006 ( -0.08981 4.00000) 9.26415 0.00000 6.94288 -2.64779 -0.00001 -0.00007 ( -0.08931 4.00000) 9.26415 3.56577 4.44749 -2.69731 -0.00000 -0.00002 ( -0.08971 4.00000) 9.26415 1.78289 9.46240 -2.69037 0.00003 -0.00000 ( -0.08971 4.00000) 10.80818 2.67433 1.89907 -2.65166 -0.00000 -0.00002 ( -0.08981 4.00000) 10.80818 2.67433 6.94288 -2.64782 0.00002 0.00001 ( -0.08931 4.00000) 10.80818 6.24010 4.44749 -2.69732 0.00001 -0.00000 ( -0.08971 4.00000) 10.80818 9.80586 9.46240 -2.69040 0.00004 0.00008 ( -0.08971 4.00000) 9.26415 5.34865 1.89907 -2.65174 -0.00009 -0.00006 ( -0.08981 4.00000) 9.26415 5.34865 6.94288 -2.64776 -0.00002 0.00001 ( -0.08931 4.00000) 9.26415 8.91442 4.44749 -2.69732 0.00006 0.00000 ( -0.08971 4.00000) 9.26415 7.13154 9.46240 -2.69038 -0.00006 0.00002 ( -0.08971 4.00000) 10.80818 8.02298 1.89907 -2.65177 0.00001 0.00003 ( -0.08981 4.00000) 10.80818 8.02298 6.94288 -2.64777 -0.00009 0.00002 ( -0.08931 4.00000) ----------------------------------------------------------------------------------------- total drift (improves with k-points): 0.09033 0.00051 -0.00066 -------------------------------------------------------------------------------------------------------- Linear response to external field, progress : Direction: 2 ----------------------------------------- Iteration 2( 1) --------------------------------------- POT+DIJ: cpu time 2.4476: real time 2.4497 HAMIL1: cpu time 11.1331: real time 11.1419 LRDIAG: cpu time 5.2445: real time 5.2478 LRDIIS: cpu time 29.6162: real time 29.6734 LRDIAG: cpu time 7.2213: real time 7.2297 -------------------------------------------- LOOP: cpu time 55.6628: real time 55.7426 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 = -22.48466893 --------------------------------------------------- free energy TOTEN = -22.48466893 eV energy without entropy = -22.48466893 ----------------------------------------- Iteration 2( 2) --------------------------------------- POT+DIJ: cpu time 2.3652: real time 2.3937 HAMIL1: cpu time 11.1798: real time 11.1889 LRDIAG: cpu time 5.1358: real time 5.1404 LRDIIS: cpu time 26.5921: real time 26.6561 LRDIAG: cpu time 7.1300: real time 7.1361 MIXING: cpu time 0.0292: real time 0.0293 -------------------------------------------- LOOP: cpu time 57.0308: real time 57.1473 Broyden mixing: rms(total) = 0.69602E+00 rms(broyden)= 0.69572E+00 rms(prec ) = 0.82027E+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 = -23.07371922 --------------------------------------------------- free energy TOTEN = -23.07371922 eV energy without entropy = -23.07371922 ----------------------------------------- Iteration 2( 3) --------------------------------------- POT+DIJ: cpu time 2.3113: real time 2.3144 HAMIL1: cpu time 11.2251: real time 11.2694 LRDIAG: cpu time 5.1809: real time 5.1856 LRDIIS: cpu time 26.8561: real time 26.8854 LRDIAG: cpu time 4.9790: real time 5.0122 MIXING: cpu time 0.0390: real time 0.0391 -------------------------------------------- LOOP: cpu time 55.2398: real time 55.3583 Broyden mixing: rms(total) = 0.41087E+00 rms(broyden)= 0.41086E+00 rms(prec ) = 0.47808E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3587 2.3587 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.43849818 -V(xc)+E(xc) XCENC = 0.25273927 PAW double counting = 1.95153328 -1.94937484 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.23953246 --------------------------------------------------- free energy TOTEN = -22.42313293 eV energy without entropy = -22.42313293 ----------------------------------------- Iteration 2( 4) --------------------------------------- POT+DIJ: cpu time 2.6785: real time 2.6821 HAMIL1: cpu time 11.4443: real time 11.4613 LRDIAG: cpu time 5.2232: real time 5.2291 LRDIIS: cpu time 27.0488: real time 27.1075 LRDIAG: cpu time 4.9948: real time 4.9992 MIXING: cpu time 0.0302: real time 0.0302 -------------------------------------------- LOOP: cpu time 56.0286: real time 56.1219 Broyden mixing: rms(total) = 0.64022E-01 rms(broyden)= 0.64016E-01 rms(prec ) = 0.72723E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.2190 2.0574 2.3806 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.33021703 -V(xc)+E(xc) XCENC = 1.41737438 PAW double counting = 10.44674900 -10.43343045 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.43293989 --------------------------------------------------- free energy TOTEN = -22.33246398 eV energy without entropy = -22.33246398 ----------------------------------------- Iteration 2( 5) --------------------------------------- POT+DIJ: cpu time 2.4846: real time 2.4877 HAMIL1: cpu time 11.4891: real time 11.5318 LRDIAG: cpu time 5.1330: real time 5.1368 LRDIIS: cpu time 27.2060: real time 27.2647 LRDIAG: cpu time 4.9952: real time 4.9994 MIXING: cpu time 0.0300: real time 0.0300 -------------------------------------------- LOOP: cpu time 55.9537: real time 56.0698 Broyden mixing: rms(total) = 0.76749E-02 rms(broyden)= 0.76731E-02 rms(prec ) = 0.83788E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0142 1.4769 2.4659 2.0999 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.40670242 -V(xc)+E(xc) XCENC = 1.54880262 PAW double counting = 10.35232209 -10.33684510 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.52590823 --------------------------------------------------- free energy TOTEN = -22.36833102 eV energy without entropy = -22.36833102 ----------------------------------------- Iteration 2( 6) --------------------------------------- POT+DIJ: cpu time 2.5554: real time 2.5594 HAMIL1: cpu time 11.2477: real time 11.2596 LRDIAG: cpu time 5.1878: real time 5.1947 LRDIIS: cpu time 27.8505: real time 27.9067 LRDIAG: cpu time 4.9917: real time 4.9948 MIXING: cpu time 0.0305: real time 0.0305 -------------------------------------------- LOOP: cpu time 56.4442: real time 56.5578 Broyden mixing: rms(total) = 0.37219E-02 rms(broyden)= 0.37213E-02 rms(prec ) = 0.39996E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1058 1.0499 3.0034 1.8639 2.5060 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.41874404 -V(xc)+E(xc) XCENC = 1.56222478 PAW double counting = 10.14597363 -10.13054241 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53226690 --------------------------------------------------- free energy TOTEN = -22.37335494 eV energy without entropy = -22.37335494 ----------------------------------------- Iteration 2( 7) --------------------------------------- POT+DIJ: cpu time 2.3077: real time 2.3098 HAMIL1: cpu time 11.1983: real time 11.2070 LRDIAG: cpu time 5.1555: real time 5.1587 LRDIIS: cpu time 27.7162: real time 27.7697 LRDIAG: cpu time 4.9961: real time 4.9995 MIXING: cpu time 0.0312: real time 0.0313 -------------------------------------------- LOOP: cpu time 56.0164: real time 56.0905 Broyden mixing: rms(total) = 0.74612E-03 rms(broyden)= 0.74588E-03 rms(prec ) = 0.88517E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8676 2.8245 2.4318 1.9792 0.9409 1.1617 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42225690 -V(xc)+E(xc) XCENC = 1.56871840 PAW double counting = 9.94495516 -9.92961917 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53858427 --------------------------------------------------- free energy TOTEN = -22.37678678 eV energy without entropy = -22.37678678 ----------------------------------------- Iteration 2( 8) --------------------------------------- POT+DIJ: cpu time 2.3173: real time 2.3195 HAMIL1: cpu time 11.1576: real time 11.1955 LRDIAG: cpu time 5.1340: real time 5.1372 LRDIIS: cpu time 28.4245: real time 28.4792 LRDIAG: cpu time 4.9936: real time 4.9967 MIXING: cpu time 0.0197: real time 0.0198 -------------------------------------------- LOOP: cpu time 56.6535: real time 56.7572 Broyden mixing: rms(total) = 0.21175E-03 rms(broyden)= 0.21163E-03 rms(prec ) = 0.24753E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8607 2.9034 2.4568 1.9235 1.9235 0.9783 0.9783 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42500814 -V(xc)+E(xc) XCENC = 1.56951376 PAW double counting = 9.96887257 -9.95352837 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53651323 --------------------------------------------------- free energy TOTEN = -22.37666341 eV energy without entropy = -22.37666341 ----------------------------------------- Iteration 2( 9) --------------------------------------- POT+DIJ: cpu time 2.4007: real time 2.4026 HAMIL1: cpu time 11.3383: real time 11.3475 LRDIAG: cpu time 5.1506: real time 5.1542 LRDIIS: cpu time 28.8371: real time 28.8915 LRDIAG: cpu time 4.9924: real time 4.9951 MIXING: cpu time 0.0200: real time 0.0200 -------------------------------------------- LOOP: cpu time 57.3461: real time 57.4207 Broyden mixing: rms(total) = 0.52904E-04 rms(broyden)= 0.52880E-04 rms(prec ) = 0.57417E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8207 2.8842 2.4924 2.3022 1.9125 1.1972 1.0281 0.9286 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42456357 -V(xc)+E(xc) XCENC = 1.56948055 PAW double counting = 9.96900206 -9.95364985 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53700238 --------------------------------------------------- free energy TOTEN = -22.37673319 eV energy without entropy = -22.37673319 ----------------------------------------- Iteration 2( 10) --------------------------------------- POT+DIJ: cpu time 2.3536: real time 2.3837 HAMIL1: cpu time 11.1998: real time 11.2086 LRDIAG: cpu time 5.1392: real time 5.1425 LRDIIS: cpu time 30.6565: real time 30.7134 LRDIAG: cpu time 4.9887: real time 4.9917 MIXING: cpu time 0.0201: real time 0.0201 -------------------------------------------- LOOP: cpu time 58.9651: real time 59.0705 Broyden mixing: rms(total) = 0.19827E-04 rms(broyden)= 0.19823E-04 rms(prec ) = 0.21625E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8201 2.9096 2.5111 2.4870 2.0125 1.6464 1.0691 0.9627 0.9627 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42457102 -V(xc)+E(xc) XCENC = 1.56946355 PAW double counting = 9.97023383 -9.95488057 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53698230 --------------------------------------------------- free energy TOTEN = -22.37673651 eV energy without entropy = -22.37673651 ----------------------------------------- Iteration 2( 11) --------------------------------------- POT+DIJ: cpu time 2.3039: real time 2.3058 HAMIL1: cpu time 11.1867: real time 11.2252 LRDIAG: cpu time 5.1491: real time 5.1530 LRDIIS: cpu time 31.9201: real time 31.9768 LRDIAG: cpu time 4.9888: real time 4.9916 MIXING: cpu time 0.0205: real time 0.0205 -------------------------------------------- LOOP: cpu time 60.1717: real time 60.2782 Broyden mixing: rms(total) = 0.75239E-05 rms(broyden)= 0.75228E-05 rms(prec ) = 0.89460E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7926 2.9251 2.7226 2.4472 2.0641 1.9076 1.1701 1.0409 0.9598 0.8958 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42455563 -V(xc)+E(xc) XCENC = 1.56947103 PAW double counting = 9.97118139 -9.95582691 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53700932 --------------------------------------------------- free energy TOTEN = -22.37673944 eV energy without entropy = -22.37673944 ----------------------------------------- Iteration 2( 12) --------------------------------------- POT+DIJ: cpu time 2.3054: real time 2.3076 HAMIL1: cpu time 11.2119: real time 11.2210 LRDIAG: cpu time 5.1501: real time 5.1542 LRDIIS: cpu time 33.4364: real time 33.4965 LRDIAG: cpu time 4.9632: real time 4.9946 MIXING: cpu time 0.0212: real time 0.0213 -------------------------------------------- LOOP: cpu time 61.6985: real time 61.8090 Broyden mixing: rms(total) = 0.13907E-05 rms(broyden)= 0.13897E-05 rms(prec ) = 0.15100E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7368 2.9264 2.6895 2.4420 2.1644 1.8913 1.2045 1.2045 0.9559 0.9559 0.9335 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42456067 -V(xc)+E(xc) XCENC = 1.56946935 PAW double counting = 9.97122642 -9.95587217 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53700279 --------------------------------------------------- free energy TOTEN = -22.37673987 eV energy without entropy = -22.37673987 ----------------------------------------- Iteration 2( 13) --------------------------------------- POT+DIJ: cpu time 2.2972: real time 2.2995 HAMIL1: cpu time 11.2353: real time 11.2468 LRDIAG: cpu time 5.1330: real time 5.1367 LRDIIS: cpu time 34.5526: real time 34.6175 LRDIAG: cpu time 4.9813: real time 4.9855 MIXING: cpu time 0.0347: real time 0.0348 -------------------------------------------- LOOP: cpu time 62.8360: real time 62.9261 Broyden mixing: rms(total) = 0.10225E-05 rms(broyden)= 0.10224E-05 rms(prec ) = 0.11993E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6858 2.9308 2.7120 2.4366 2.2229 1.8914 1.5092 1.1942 0.9831 0.9831 0.9419 0.7380 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42456113 -V(xc)+E(xc) XCENC = 1.56946986 PAW double counting = 9.97123967 -9.95588543 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53700292 --------------------------------------------------- free energy TOTEN = -22.37673995 eV energy without entropy = -22.37673995 ----------------------------------------- Iteration 2( 14) --------------------------------------- POT+DIJ: cpu time 2.3460: real time 2.3774 HAMIL1: cpu time 11.2287: real time 11.2391 LRDIAG: cpu time 5.1374: real time 5.1415 LRDIIS: cpu time 35.1871: real time 35.2527 LRDIAG: cpu time 4.9810: real time 4.9847 MIXING: cpu time 0.0350: real time 0.0351 -------------------------------------------- LOOP: cpu time 63.5180: real time 63.6368 Broyden mixing: rms(total) = 0.44742E-06 rms(broyden)= 0.44734E-06 rms(prec ) = 0.49962E-06 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6367 2.9358 2.7209 2.4339 2.2532 1.8707 1.7239 1.2123 1.0050 1.0050 0.9395 0.8266 0.7135 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42456214 -V(xc)+E(xc) XCENC = 1.56946996 PAW double counting = 9.97124423 -9.95589002 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -21.53700190 --------------------------------------------------- free energy TOTEN = -22.37673987 eV energy without entropy = -22.37673987 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 2 : 0.000 44.356 -0.000 dielectric tensor component 2 : 0.000 7.008 -0.000 -------------------------------------------------------------------------------------------------------- FORLOC: cpu time 0.0304: real time 0.0305 FORNL : cpu time 15.4212: real time 15.4611 STRESS: cpu time 23.3701: real time 23.4378 FORCOR: cpu time 0.0642: real time 0.0646 OFIELD: cpu time 0.0045: real time 0.0045 FORLOC: cpu time 0.0305: real time 0.0305 FORNL : cpu time 15.4814: real time 15.4933 STRESS: cpu time 23.0735: real time 23.1709 FORCOR: cpu time 0.0644: real time 0.0644 OFIELD: cpu time 0.0039: real time 0.0039 FORNLD: cpu time 511.6438: real time 512.6930 PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst) ----------------------------------------------------------------------------- 0.13923 0.00029 -0.00017 ( -0.00674 -0.00000 -0.00000) 0.00028 -0.13845 48.60932 ( -0.00000 0.00671 1.91268) -0.00017 48.60926 0.00046 ( -0.00000 1.91268 -0.00003) PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2) ----------------------------------------------------------------------------- 0.00167 0.00000 -0.00000 0.00000 -0.00166 0.58300 -0.00000 0.58300 0.00001 POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic) ----------------------------------------------------------------------------------------- 1.54402 0.89144 2.52011 0.00002 2.67836 0.00001 ( 0.21279 4.00000) 1.54402 4.45720 7.58777 -0.00002 2.66011 -0.00005 ( 0.21294 4.00000) 0.00000 0.00000 0.00283 0.00004 2.66955 -0.00001 ( 0.21274 4.00000) 0.00000 0.00000 5.04904 -0.00003 2.68555 -0.00000 ( 0.21282 4.00000) 0.00000 3.56576 2.52011 0.00000 2.67836 -0.00003 ( 0.21279 4.00000) 0.00000 1.78288 7.58777 0.00001 2.66009 -0.00002 ( 0.21294 4.00000) 1.54402 2.67433 0.00283 0.00001 2.66956 0.00000 ( 0.21274 4.00000) 1.54402 2.67433 5.04904 0.00007 2.68554 -0.00002 ( 0.21282 4.00000) 1.54402 6.24009 2.52011 0.00001 2.67839 -0.00001 ( 0.21279 4.00000) 1.54402 9.80585 7.58777 -0.00001 2.66001 0.00006 ( 0.21294 4.00000) 0.00000 5.34865 0.00283 0.00003 2.66964 -0.00001 ( 0.21274 4.00000) 0.00000 5.34865 5.04904 0.00005 2.68551 -0.00000 ( 0.21282 4.00000) 0.00000 8.91441 2.52011 0.00003 2.67833 -0.00002 ( 0.21279 4.00000) 0.00000 7.13153 7.58777 -0.00001 2.66000 0.00000 ( 0.21294 4.00000) 1.54402 8.02298 0.00283 0.00001 2.66960 0.00002 ( 0.21274 4.00000) 1.54402 8.02298 5.04904 -0.00000 2.68555 0.00000 ( 0.21282 4.00000) 4.63208 0.89144 2.52011 -0.00000 2.67833 -0.00000 ( 0.21279 4.00000) 4.63208 4.45720 7.58777 -0.00001 2.66007 -0.00003 ( 0.21294 4.00000) 3.08805 0.00000 0.00283 -0.00006 2.66959 -0.00003 ( 0.21274 4.00000) 3.08805 0.00000 5.04904 -0.00002 2.68549 0.00003 ( 0.21282 4.00000) 3.08805 3.56576 2.52011 0.00007 2.67841 0.00007 ( 0.21279 4.00000) 3.08805 1.78288 7.58777 0.00001 2.66005 0.00001 ( 0.21294 4.00000) 4.63208 2.67433 0.00283 -0.00002 2.66955 0.00002 ( 0.21274 4.00000) 4.63208 2.67433 5.04904 -0.00006 2.68558 -0.00003 ( 0.21282 4.00000) 4.63208 6.24009 2.52011 -0.00004 2.67840 0.00005 ( 0.21279 4.00000) 4.63208 9.80585 7.58777 -0.00003 2.66008 -0.00004 ( 0.21294 4.00000) 3.08805 5.34865 0.00283 0.00001 2.66953 0.00001 ( 0.21274 4.00000) 3.08805 5.34865 5.04904 0.00007 2.68547 -0.00002 ( 0.21282 4.00000) 3.08805 8.91441 2.52011 -0.00003 2.67830 0.00004 ( 0.21279 4.00000) 3.08805 7.13153 7.58777 0.00001 2.66005 -0.00003 ( 0.21294 4.00000) 4.63208 8.02298 0.00283 -0.00002 2.66958 -0.00000 ( 0.21274 4.00000) 4.63208 8.02298 5.04904 0.00005 2.68550 -0.00002 ( 0.21282 4.00000) 7.72012 0.89144 2.52011 0.00003 2.67841 -0.00003 ( 0.21279 4.00000) 7.72012 4.45720 7.58777 -0.00002 2.66000 -0.00000 ( 0.21294 4.00000) 6.17610 0.00000 0.00283 0.00001 2.66959 0.00001 ( 0.21274 4.00000) 6.17610 0.00000 5.04904 -0.00002 2.68553 -0.00003 ( 0.21282 4.00000) 6.17610 3.56576 2.52011 0.00000 2.67833 -0.00001 ( 0.21279 4.00000) 6.17610 1.78288 7.58777 -0.00002 2.66005 -0.00003 ( 0.21294 4.00000) 7.72012 2.67433 0.00283 0.00000 2.66960 0.00001 ( 0.21274 4.00000) 7.72012 2.67433 5.04904 0.00002 2.68550 -0.00003 ( 0.21282 4.00000) 7.72012 6.24009 2.52011 -0.00002 2.67836 0.00005 ( 0.21279 4.00000) 7.72012 9.80585 7.58777 -0.00003 2.66010 0.00001 ( 0.21294 4.00000) 6.17610 5.34865 0.00283 0.00008 2.66956 -0.00001 ( 0.21274 4.00000) 6.17610 5.34865 5.04904 0.00000 2.68557 -0.00005 ( 0.21282 4.00000) 6.17610 8.91441 2.52011 -0.00002 2.67835 -0.00000 ( 0.21279 4.00000) 6.17610 7.13153 7.58777 -0.00002 2.66006 -0.00004 ( 0.21294 4.00000) 7.72012 8.02298 0.00283 0.00002 2.66961 0.00002 ( 0.21274 4.00000) 7.72012 8.02298 5.04904 0.00001 2.68552 -0.00004 ( 0.21282 4.00000) 10.80818 0.89144 2.52011 -0.00001 2.67839 -0.00000 ( 0.21279 4.00000) 10.80818 4.45720 7.58777 -0.00000 2.66007 -0.00005 ( 0.21294 4.00000) 9.26415 0.00000 0.00283 -0.00001 2.66956 0.00000 ( 0.21274 4.00000) 9.26415 0.00000 5.04904 0.00003 2.68552 -0.00002 ( 0.21282 4.00000) 9.26415 3.56576 2.52011 -0.00003 2.67834 -0.00001 ( 0.21279 4.00000) 9.26415 1.78288 7.58777 0.00002 2.66006 -0.00001 ( 0.21294 4.00000) 10.80818 2.67433 0.00283 -0.00002 2.66954 0.00003 ( 0.21274 4.00000) 10.80818 2.67433 5.04904 -0.00001 2.68547 -0.00005 ( 0.21282 4.00000) 10.80818 6.24009 2.52011 -0.00001 2.67833 0.00003 ( 0.21279 4.00000) 10.80818 9.80585 7.58777 0.00001 2.66005 0.00002 ( 0.21294 4.00000) 9.26415 5.34865 0.00283 -0.00006 2.66956 -0.00002 ( 0.21274 4.00000) 9.26415 5.34865 5.04904 -0.00003 2.68550 0.00003 ( 0.21282 4.00000) 9.26415 8.91441 2.52011 0.00003 2.67839 0.00007 ( 0.21279 4.00000) 9.26415 7.13153 7.58777 -0.00001 2.66000 0.00001 ( 0.21294 4.00000) 10.80818 8.02298 0.00283 -0.00001 2.66956 -0.00004 ( 0.21274 4.00000) 10.80818 8.02298 5.04904 -0.00000 2.68557 0.00001 ( 0.21282 4.00000) 1.54402 0.89145 4.44749 0.00009 -2.69687 -0.00001 ( -0.08971 4.00000) 1.54402 4.45721 9.46240 0.00005 -2.68983 0.00003 ( -0.08971 4.00000) 0.00000 0.00000 1.89907 0.00002 -2.65138 -0.00004 ( -0.08981 4.00000) 0.00000 0.00000 6.94288 -0.00003 -2.64736 0.00000 ( -0.08931 4.00000) 0.00000 3.56577 4.44749 -0.00000 -2.69702 0.00001 ( -0.08971 4.00000) 0.00000 1.78289 9.46240 0.00002 -2.68986 -0.00008 ( -0.08971 4.00000) 1.54402 2.67433 1.89907 0.00003 -2.65137 0.00006 ( -0.08981 4.00000) 1.54402 2.67433 6.94288 -0.00008 -2.64730 -0.00006 ( -0.08931 4.00000) 1.54402 6.24010 4.44749 -0.00007 -2.69702 0.00001 ( -0.08971 4.00000) 1.54402 9.80586 9.46240 -0.00005 -2.68981 -0.00001 ( -0.08971 4.00000) 0.00000 5.34865 1.89907 0.00013 -2.65133 0.00008 ( -0.08981 4.00000) 0.00000 5.34865 6.94288 -0.00002 -2.64736 0.00003 ( -0.08931 4.00000) 0.00000 8.91442 4.44749 0.00006 -2.69689 0.00008 ( -0.08971 4.00000) 0.00000 7.13154 9.46240 0.00005 -2.68982 0.00005 ( -0.08971 4.00000) 1.54402 8.02298 1.89907 0.00001 -2.65143 -0.00002 ( -0.08981 4.00000) 1.54402 8.02298 6.94288 -0.00007 -2.64737 0.00008 ( -0.08931 4.00000) 4.63208 0.89145 4.44749 0.00012 -2.69693 0.00003 ( -0.08971 4.00000) 4.63208 4.45721 9.46240 -0.00007 -2.68990 0.00002 ( -0.08971 4.00000) 3.08805 0.00000 1.89907 -0.00005 -2.65137 -0.00008 ( -0.08981 4.00000) 3.08805 0.00000 6.94288 0.00003 -2.64741 -0.00000 ( -0.08931 4.00000) 3.08805 3.56577 4.44749 0.00013 -2.69693 0.00003 ( -0.08971 4.00000) 3.08805 1.78289 9.46240 0.00003 -2.68985 0.00001 ( -0.08971 4.00000) 4.63208 2.67433 1.89907 -0.00004 -2.65130 -0.00007 ( -0.08981 4.00000) 4.63208 2.67433 6.94288 -0.00008 -2.64738 0.00004 ( -0.08931 4.00000) 4.63208 6.24010 4.44749 -0.00009 -2.69701 -0.00002 ( -0.08971 4.00000) 4.63208 9.80586 9.46240 0.00005 -2.68983 0.00000 ( -0.08971 4.00000) 3.08805 5.34865 1.89907 0.00003 -2.65121 0.00011 ( -0.08981 4.00000) 3.08805 5.34865 6.94288 0.00003 -2.64732 -0.00003 ( -0.08931 4.00000) 3.08805 8.91442 4.44749 0.00000 -2.69694 0.00001 ( -0.08971 4.00000) 3.08805 7.13154 9.46240 0.00003 -2.68973 0.00005 ( -0.08971 4.00000) 4.63208 8.02298 1.89907 0.00008 -2.65122 0.00005 ( -0.08981 4.00000) 4.63208 8.02298 6.94288 -0.00003 -2.64732 -0.00004 ( -0.08931 4.00000) 7.72012 0.89145 4.44749 -0.00001 -2.69696 0.00000 ( -0.08971 4.00000) 7.72012 4.45721 9.46240 -0.00002 -2.68982 0.00004 ( -0.08971 4.00000) 6.17610 0.00000 1.89907 0.00002 -2.65135 -0.00000 ( -0.08981 4.00000) 6.17610 0.00000 6.94288 -0.00004 -2.64733 -0.00003 ( -0.08931 4.00000) 6.17610 3.56577 4.44749 0.00012 -2.69686 0.00001 ( -0.08971 4.00000) 6.17610 1.78289 9.46240 0.00004 -2.68977 -0.00002 ( -0.08971 4.00000) 7.72012 2.67433 1.89907 0.00002 -2.65150 -0.00001 ( -0.08981 4.00000) 7.72012 2.67433 6.94288 -0.00005 -2.64737 0.00004 ( -0.08931 4.00000) 7.72012 6.24010 4.44749 0.00000 -2.69685 -0.00004 ( -0.08971 4.00000) 7.72012 9.80586 9.46240 -0.00004 -2.68987 0.00005 ( -0.08971 4.00000) 6.17610 5.34865 1.89907 0.00010 -2.65132 0.00005 ( -0.08981 4.00000) 6.17610 5.34865 6.94288 -0.00006 -2.64738 -0.00001 ( -0.08931 4.00000) 6.17610 8.91442 4.44749 -0.00006 -2.69706 -0.00001 ( -0.08971 4.00000) 6.17610 7.13154 9.46240 0.00000 -2.68989 -0.00002 ( -0.08971 4.00000) 7.72012 8.02298 1.89907 0.00005 -2.65127 -0.00001 ( -0.08981 4.00000) 7.72012 8.02298 6.94288 -0.00006 -2.64729 -0.00005 ( -0.08931 4.00000) 10.80818 0.89145 4.44749 -0.00004 -2.69696 0.00010 ( -0.08971 4.00000) 10.80818 4.45721 9.46240 0.00002 -2.68982 -0.00007 ( -0.08971 4.00000) 9.26415 0.00000 1.89907 0.00004 -2.65121 0.00003 ( -0.08981 4.00000) 9.26415 0.00000 6.94288 0.00004 -2.64730 0.00001 ( -0.08931 4.00000) 9.26415 3.56577 4.44749 -0.00002 -2.69698 -0.00004 ( -0.08971 4.00000) 9.26415 1.78289 9.46240 0.00000 -2.68979 0.00003 ( -0.08971 4.00000) 10.80818 2.67433 1.89907 0.00009 -2.65122 -0.00001 ( -0.08981 4.00000) 10.80818 2.67433 6.94288 -0.00011 -2.64726 0.00002 ( -0.08931 4.00000) 10.80818 6.24010 4.44749 0.00005 -2.69695 0.00002 ( -0.08971 4.00000) 10.80818 9.80586 9.46240 -0.00004 -2.68989 -0.00002 ( -0.08971 4.00000) 9.26415 5.34865 1.89907 -0.00000 -2.65149 -0.00001 ( -0.08981 4.00000) 9.26415 5.34865 6.94288 -0.00006 -2.64736 0.00002 ( -0.08931 4.00000) 9.26415 8.91442 4.44749 0.00007 -2.69692 -0.00001 ( -0.08971 4.00000) 9.26415 7.13154 9.46240 0.00002 -2.68978 -0.00002 ( -0.08971 4.00000) 10.80818 8.02298 1.89907 -0.00004 -2.65135 -0.00005 ( -0.08981 4.00000) 10.80818 8.02298 6.94288 -0.00002 -2.64735 0.00004 ( -0.08931 4.00000) ----------------------------------------------------------------------------------------- total drift (improves with k-points): 0.00036 0.12900 0.00015 -------------------------------------------------------------------------------------------------------- Linear response to external field, progress : Direction: 3 ----------------------------------------- Iteration 3( 1) --------------------------------------- POT+DIJ: cpu time 2.4718: real time 2.4808 HAMIL1: cpu time 11.1646: real time 11.2157 LRDIAG: cpu time 5.1394: real time 5.1422 LRDIIS: cpu time 29.6822: real time 29.7347 LRDIAG: cpu time 7.0757: real time 7.0803 -------------------------------------------- LOOP: cpu time 55.5338: real time 55.6538 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 = -23.47623937 --------------------------------------------------- free energy TOTEN = -23.47623937 eV energy without entropy = -23.47623937 ----------------------------------------- Iteration 3( 2) --------------------------------------- POT+DIJ: cpu time 2.3119: real time 2.3137 HAMIL1: cpu time 11.1387: real time 11.1455 LRDIAG: cpu time 5.0920: real time 5.1206 LRDIIS: cpu time 26.4138: real time 26.4368 LRDIAG: cpu time 7.0979: real time 7.1113 MIXING: cpu time 0.0283: real time 0.0284 -------------------------------------------- LOOP: cpu time 56.6724: real time 56.7652 Broyden mixing: rms(total) = 0.70307E+00 rms(broyden)= 0.70267E+00 rms(prec ) = 0.82593E+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 = -24.21016353 --------------------------------------------------- free energy TOTEN = -24.21016353 eV energy without entropy = -24.21016353 ----------------------------------------- Iteration 3( 3) --------------------------------------- POT+DIJ: cpu time 2.2828: real time 2.2846 HAMIL1: cpu time 11.1855: real time 11.1945 LRDIAG: cpu time 5.1342: real time 5.1373 LRDIIS: cpu time 26.6215: real time 26.6703 LRDIAG: cpu time 4.9776: real time 4.9810 MIXING: cpu time 0.0295: real time 0.0296 -------------------------------------------- LOOP: cpu time 54.8318: real time 54.9011 Broyden mixing: rms(total) = 0.41533E+00 rms(broyden)= 0.41531E+00 rms(prec ) = 0.48163E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3485 2.3485 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -0.43951326 -V(xc)+E(xc) XCENC = 0.25643212 PAW double counting = 1.98552645 -1.98316379 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -23.39541216 --------------------------------------------------- free energy TOTEN = -23.57613064 eV energy without entropy = -23.57613064 ----------------------------------------- Iteration 3( 4) --------------------------------------- POT+DIJ: cpu time 2.2803: real time 2.2823 HAMIL1: cpu time 11.1526: real time 11.1877 LRDIAG: cpu time 5.1326: real time 5.1361 LRDIIS: cpu time 27.1473: real time 27.1985 LRDIAG: cpu time 4.9940: real time 4.9973 MIXING: cpu time 0.0287: real time 0.0287 -------------------------------------------- LOOP: cpu time 55.3526: real time 55.4510 Broyden mixing: rms(total) = 0.65356E-01 rms(broyden)= 0.65351E-01 rms(prec ) = 0.74334E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1053 1.7934 2.4173 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.31534815 -V(xc)+E(xc) XCENC = 1.42604968 PAW double counting = 10.74396986 -10.72958878 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.61634105 --------------------------------------------------- free energy TOTEN = -23.49125845 eV energy without entropy = -23.49125845 ----------------------------------------- Iteration 3( 5) --------------------------------------- POT+DIJ: cpu time 2.2747: real time 2.2768 HAMIL1: cpu time 11.1937: real time 11.2029 LRDIAG: cpu time 5.1278: real time 5.1314 LRDIIS: cpu time 27.1029: real time 27.1539 LRDIAG: cpu time 4.9937: real time 4.9969 MIXING: cpu time 0.0302: real time 0.0303 -------------------------------------------- LOOP: cpu time 55.3389: real time 55.4115 Broyden mixing: rms(total) = 0.13426E-01 rms(broyden)= 0.13424E-01 rms(prec ) = 0.15025E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9999 1.4285 2.4325 2.1387 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42010067 -V(xc)+E(xc) XCENC = 1.56452512 PAW double counting = 11.02935804 -11.01278929 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.68622341 --------------------------------------------------- free energy TOTEN = -23.52523021 eV energy without entropy = -23.52523021 ----------------------------------------- Iteration 3( 6) --------------------------------------- POT+DIJ: cpu time 2.2800: real time 2.2821 HAMIL1: cpu time 11.1580: real time 11.1925 LRDIAG: cpu time 5.1304: real time 5.1342 LRDIIS: cpu time 27.6879: real time 27.7399 LRDIAG: cpu time 4.9939: real time 4.9975 MIXING: cpu time 0.0300: real time 0.0301 -------------------------------------------- LOOP: cpu time 55.8935: real time 55.9926 Broyden mixing: rms(total) = 0.35930E-02 rms(broyden)= 0.35922E-02 rms(prec ) = 0.39491E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7871 2.3615 2.3615 0.9258 1.4996 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.42845337 -V(xc)+E(xc) XCENC = 1.58428146 PAW double counting = 10.78056110 -10.76386697 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.70532462 --------------------------------------------------- free energy TOTEN = -23.53280239 eV energy without entropy = -23.53280239 ----------------------------------------- Iteration 3( 7) --------------------------------------- POT+DIJ: cpu time 2.2857: real time 2.2876 HAMIL1: cpu time 11.1899: real time 11.1991 LRDIAG: cpu time 5.1224: real time 5.1507 LRDIIS: cpu time 28.0194: real time 28.0466 LRDIAG: cpu time 4.9946: real time 4.9980 MIXING: cpu time 0.0305: real time 0.0306 -------------------------------------------- LOOP: cpu time 56.2295: real time 56.3279 Broyden mixing: rms(total) = 0.19164E-02 rms(broyden)= 0.19162E-02 rms(prec ) = 0.21432E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8917 2.7329 2.4608 0.9870 1.8734 1.4045 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43220882 -V(xc)+E(xc) XCENC = 1.58842148 PAW double counting = 10.69514085 -10.67848621 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.70735428 --------------------------------------------------- free energy TOTEN = -23.53448698 eV energy without entropy = -23.53448698 ----------------------------------------- Iteration 3( 8) --------------------------------------- POT+DIJ: cpu time 2.2786: real time 2.2806 HAMIL1: cpu time 11.1892: real time 11.1985 LRDIAG: cpu time 5.1347: real time 5.1381 LRDIIS: cpu time 28.1689: real time 28.2213 LRDIAG: cpu time 4.9923: real time 4.9956 MIXING: cpu time 0.0188: real time 0.0188 -------------------------------------------- LOOP: cpu time 56.3928: real time 56.4662 Broyden mixing: rms(total) = 0.22716E-03 rms(broyden)= 0.22699E-03 rms(prec ) = 0.27564E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7525 2.8096 2.4332 1.9574 1.3293 0.9928 0.9928 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43669785 -V(xc)+E(xc) XCENC = 1.59260537 PAW double counting = 10.61091661 -10.59431370 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.70864488 --------------------------------------------------- free energy TOTEN = -23.53613445 eV energy without entropy = -23.53613445 ----------------------------------------- Iteration 3( 9) --------------------------------------- POT+DIJ: cpu time 2.2797: real time 2.2816 HAMIL1: cpu time 11.1626: real time 11.1973 LRDIAG: cpu time 5.1306: real time 5.1342 LRDIIS: cpu time 29.2585: real time 29.3122 LRDIAG: cpu time 4.9945: real time 4.9977 MIXING: cpu time 0.0196: real time 0.0196 -------------------------------------------- LOOP: cpu time 57.4607: real time 57.5610 Broyden mixing: rms(total) = 0.10054E-03 rms(broyden)= 0.10051E-03 rms(prec ) = 0.10983E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7945 2.8777 2.4186 1.9970 1.9116 1.2064 1.2064 0.9434 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43712687 -V(xc)+E(xc) XCENC = 1.59285820 PAW double counting = 10.60786796 -10.59126631 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.70854906 --------------------------------------------------- free energy TOTEN = -23.53621609 eV energy without entropy = -23.53621609 ----------------------------------------- Iteration 3( 10) --------------------------------------- POT+DIJ: cpu time 2.2796: real time 2.2814 HAMIL1: cpu time 11.1868: real time 11.1963 LRDIAG: cpu time 5.1335: real time 5.1370 LRDIIS: cpu time 30.4369: real time 30.4917 LRDIAG: cpu time 4.9951: real time 4.9985 MIXING: cpu time 0.0198: real time 0.0198 -------------------------------------------- LOOP: cpu time 58.6267: real time 58.7282 Broyden mixing: rms(total) = 0.37204E-04 rms(broyden)= 0.37198E-04 rms(prec ) = 0.43433E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7744 2.8763 2.5085 2.4535 1.9342 1.3659 0.9730 1.0418 1.0418 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43717459 -V(xc)+E(xc) XCENC = 1.59293679 PAW double counting = 10.60846124 -10.59185623 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.70861886 --------------------------------------------------- free energy TOTEN = -23.53625165 eV energy without entropy = -23.53625165 ----------------------------------------- Iteration 3( 11) --------------------------------------- POT+DIJ: cpu time 2.2791: real time 2.2811 HAMIL1: cpu time 11.1904: real time 11.1997 LRDIAG: cpu time 5.1361: real time 5.1400 LRDIIS: cpu time 31.7348: real time 31.7899 LRDIAG: cpu time 4.9953: real time 4.9990 MIXING: cpu time 0.0209: real time 0.0209 -------------------------------------------- LOOP: cpu time 59.9636: real time 60.0407 Broyden mixing: rms(total) = 0.13640E-04 rms(broyden)= 0.13632E-04 rms(prec ) = 0.16252E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7268 2.8768 2.6105 2.4466 1.9350 1.3556 1.3556 0.9864 1.1296 0.8452 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43717075 -V(xc)+E(xc) XCENC = 1.59293148 PAW double counting = 10.60892636 -10.59232065 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.70862205 --------------------------------------------------- free energy TOTEN = -23.53625561 eV energy without entropy = -23.53625561 ----------------------------------------- Iteration 3( 12) --------------------------------------- POT+DIJ: cpu time 2.2772: real time 2.2790 HAMIL1: cpu time 11.1790: real time 11.2114 LRDIAG: cpu time 5.1401: real time 5.1435 LRDIIS: cpu time 33.2539: real time 33.3098 LRDIAG: cpu time 4.9867: real time 4.9910 MIXING: cpu time 0.0217: real time 0.0217 -------------------------------------------- LOOP: cpu time 61.4672: real time 61.5682 Broyden mixing: rms(total) = 0.51280E-05 rms(broyden)= 0.51265E-05 rms(prec ) = 0.60013E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7340 2.9750 2.6731 2.4395 2.0342 1.8376 1.2773 1.2773 1.0168 0.9663 0.8430 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43716549 -V(xc)+E(xc) XCENC = 1.59293042 PAW double counting = 10.60922074 -10.59261489 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.70862717 --------------------------------------------------- free energy TOTEN = -23.53625638 eV energy without entropy = -23.53625638 ----------------------------------------- Iteration 3( 13) --------------------------------------- POT+DIJ: cpu time 2.2922: real time 2.2941 HAMIL1: cpu time 11.1986: real time 11.2067 LRDIAG: cpu time 5.1156: real time 5.1428 LRDIIS: cpu time 34.4442: real time 34.4977 LRDIAG: cpu time 4.9867: real time 4.9899 MIXING: cpu time 0.0346: real time 0.0347 -------------------------------------------- LOOP: cpu time 62.6777: real time 62.7745 Broyden mixing: rms(total) = 0.36153E-05 rms(broyden)= 0.36142E-05 rms(prec ) = 0.45455E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6975 2.9675 2.7322 2.4333 2.2241 1.9575 1.2650 1.2650 0.9654 1.0488 1.0488 0.7651 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43716517 -V(xc)+E(xc) XCENC = 1.59293184 PAW double counting = 10.60935162 -10.59274576 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.70863011 --------------------------------------------------- free energy TOTEN = -23.53625759 eV energy without entropy = -23.53625759 ----------------------------------------- Iteration 3( 14) --------------------------------------- POT+DIJ: cpu time 2.2806: real time 2.2823 HAMIL1: cpu time 11.2061: real time 11.2144 LRDIAG: cpu time 5.1406: real time 5.1437 LRDIIS: cpu time 35.5640: real time 35.6196 LRDIAG: cpu time 4.9637: real time 4.9903 MIXING: cpu time 0.0359: real time 0.0359 -------------------------------------------- LOOP: cpu time 63.7960: real time 63.8943 Broyden mixing: rms(total) = 0.60224E-06 rms(broyden)= 0.60033E-06 rms(prec ) = 0.70906E-06 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6576 3.0087 2.7368 2.4374 2.2310 1.9381 1.3538 1.3538 1.1216 1.1216 0.9565 0.9076 0.7241 Free energy of the ion-electron system (eV) --------------------------------------------------- -Hartree energ DENC = -2.43716494 -V(xc)+E(xc) XCENC = 1.59293123 PAW double counting = 10.60937335 -10.59276754 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -22.70862953 --------------------------------------------------- free energy TOTEN = -23.53625743 eV energy without entropy = -23.53625743 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- change of polarisation eV/A/(eV/A) component 3 : 0.000 -0.000 46.672 dielectric tensor component 3 : 0.000 -0.000 7.322 -------------------------------------------------------------------------------------------------------- FORLOC: cpu time 0.0304: real time 0.0305 FORNL : cpu time 15.5141: real time 15.5232 STRESS: cpu time 23.2659: real time 23.3324 FORCOR: cpu time 0.0642: real time 0.0643 OFIELD: cpu time 0.0041: real time 0.0041 FORLOC: cpu time 0.0304: real time 0.0304 FORNL : cpu time 15.4763: real time 15.4851 STRESS: cpu time 23.2859: real time 23.3284 FORCOR: cpu time 0.0644: real time 0.0644 OFIELD: cpu time 0.0041: real time 0.0041 FORNLD: cpu time 509.6699: real time 510.4762 PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst) ----------------------------------------------------------------------------- 43.48610 -0.00063 0.00098 ( 1.94449 0.00000 -0.00000) -0.00062 43.48500 -0.00133 ( 0.00000 1.94446 -0.00000) 0.00099 -0.00138-81.61463 ( -0.00000 -0.00000 -3.83150) PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2) ----------------------------------------------------------------------------- 0.52155 -0.00001 0.00001 -0.00001 0.52154 -0.00002 0.00001 -0.00002 -0.97885 POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic) ----------------------------------------------------------------------------------------- 1.54402 0.89144 2.52011 -0.00004 -0.00002 2.59159 ( 0.21279 4.00000) 1.54402 4.45720 7.58777 -0.00001 -0.00001 2.66601 ( 0.21294 4.00000) 0.00000 0.00000 0.00283 0.00001 -0.00003 2.88668 ( 0.21274 4.00000) 0.00000 0.00000 5.04904 -0.00001 -0.00002 2.92874 ( 0.21282 4.00000) 0.00000 3.56576 2.52011 0.00003 -0.00002 2.59165 ( 0.21279 4.00000) 0.00000 1.78288 7.58777 -0.00001 0.00003 2.66601 ( 0.21294 4.00000) 1.54402 2.67433 0.00283 -0.00002 0.00001 2.88669 ( 0.21274 4.00000) 1.54402 2.67433 5.04904 -0.00005 0.00000 2.92867 ( 0.21282 4.00000) 1.54402 6.24009 2.52011 -0.00000 -0.00000 2.59171 ( 0.21279 4.00000) 1.54402 9.80585 7.58777 -0.00004 0.00003 2.66597 ( 0.21294 4.00000) 0.00000 5.34865 0.00283 -0.00000 -0.00002 2.88667 ( 0.21274 4.00000) 0.00000 5.34865 5.04904 -0.00001 -0.00004 2.92863 ( 0.21282 4.00000) 0.00000 8.91441 2.52011 0.00002 0.00007 2.59166 ( 0.21279 4.00000) 0.00000 7.13153 7.58777 -0.00003 0.00002 2.66594 ( 0.21294 4.00000) 1.54402 8.02298 0.00283 -0.00002 0.00003 2.88667 ( 0.21274 4.00000) 1.54402 8.02298 5.04904 -0.00001 0.00004 2.92862 ( 0.21282 4.00000) 4.63208 0.89144 2.52011 -0.00000 -0.00007 2.59163 ( 0.21279 4.00000) 4.63208 4.45720 7.58777 0.00003 -0.00005 2.66602 ( 0.21294 4.00000) 3.08805 0.00000 0.00283 -0.00002 -0.00001 2.88664 ( 0.21274 4.00000) 3.08805 0.00000 5.04904 -0.00000 0.00000 2.92869 ( 0.21282 4.00000) 3.08805 3.56576 2.52011 -0.00003 -0.00003 2.59167 ( 0.21279 4.00000) 3.08805 1.78288 7.58777 -0.00002 -0.00004 2.66602 ( 0.21294 4.00000) 4.63208 2.67433 0.00283 0.00001 0.00002 2.88663 ( 0.21274 4.00000) 4.63208 2.67433 5.04904 -0.00006 -0.00002 2.92867 ( 0.21282 4.00000) 4.63208 6.24009 2.52011 0.00002 -0.00003 2.59166 ( 0.21279 4.00000) 4.63208 9.80585 7.58777 -0.00000 0.00006 2.66603 ( 0.21294 4.00000) 3.08805 5.34865 0.00283 -0.00008 0.00001 2.88669 ( 0.21274 4.00000) 3.08805 5.34865 5.04904 -0.00009 0.00002 2.92864 ( 0.21282 4.00000) 3.08805 8.91441 2.52011 -0.00003 0.00005 2.59167 ( 0.21279 4.00000) 3.08805 7.13153 7.58777 -0.00000 0.00001 2.66596 ( 0.21294 4.00000) 4.63208 8.02298 0.00283 0.00003 0.00004 2.88663 ( 0.21274 4.00000) 4.63208 8.02298 5.04904 0.00003 0.00003 2.92862 ( 0.21282 4.00000) 7.72012 0.89144 2.52011 -0.00003 -0.00005 2.59159 ( 0.21279 4.00000) 7.72012 4.45720 7.58777 0.00003 -0.00003 2.66600 ( 0.21294 4.00000) 6.17610 0.00000 0.00283 0.00006 -0.00001 2.88669 ( 0.21274 4.00000) 6.17610 0.00000 5.04904 0.00003 -0.00001 2.92863 ( 0.21282 4.00000) 6.17610 3.56576 2.52011 0.00004 -0.00000 2.59162 ( 0.21279 4.00000) 6.17610 1.78288 7.58777 0.00004 -0.00002 2.66602 ( 0.21294 4.00000) 7.72012 2.67433 0.00283 -0.00000 -0.00005 2.88668 ( 0.21274 4.00000) 7.72012 2.67433 5.04904 -0.00001 0.00001 2.92865 ( 0.21282 4.00000) 7.72012 6.24009 2.52011 0.00002 0.00004 2.59163 ( 0.21279 4.00000) 7.72012 9.80585 7.58777 -0.00000 0.00004 2.66601 ( 0.21294 4.00000) 6.17610 5.34865 0.00283 -0.00001 -0.00003 2.88665 ( 0.21274 4.00000) 6.17610 5.34865 5.04904 -0.00002 -0.00004 2.92864 ( 0.21282 4.00000) 6.17610 8.91441 2.52011 0.00000 0.00004 2.59166 ( 0.21279 4.00000) 6.17610 7.13153 7.58777 -0.00002 0.00001 2.66602 ( 0.21294 4.00000) 7.72012 8.02298 0.00283 0.00002 0.00005 2.88660 ( 0.21274 4.00000) 7.72012 8.02298 5.04904 -0.00001 0.00001 2.92866 ( 0.21282 4.00000) 10.80818 0.89144 2.52011 -0.00000 -0.00006 2.59163 ( 0.21279 4.00000) 10.80818 4.45720 7.58777 0.00001 -0.00004 2.66600 ( 0.21294 4.00000) 9.26415 0.00000 0.00283 -0.00000 0.00000 2.88661 ( 0.21274 4.00000) 9.26415 0.00000 5.04904 -0.00004 -0.00001 2.92869 ( 0.21282 4.00000) 9.26415 3.56576 2.52011 0.00001 -0.00004 2.59166 ( 0.21279 4.00000) 9.26415 1.78288 7.58777 0.00002 -0.00001 2.66600 ( 0.21294 4.00000) 10.80818 2.67433 0.00283 0.00002 -0.00002 2.88672 ( 0.21274 4.00000) 10.80818 2.67433 5.04904 0.00001 0.00001 2.92868 ( 0.21282 4.00000) 10.80818 6.24009 2.52011 -0.00002 -0.00005 2.59168 ( 0.21279 4.00000) 10.80818 9.80585 7.58777 0.00003 0.00004 2.66600 ( 0.21294 4.00000) 9.26415 5.34865 0.00283 -0.00002 -0.00002 2.88666 ( 0.21274 4.00000) 9.26415 5.34865 5.04904 -0.00000 -0.00001 2.92864 ( 0.21282 4.00000) 9.26415 8.91441 2.52011 -0.00003 0.00001 2.59168 ( 0.21279 4.00000) 9.26415 7.13153 7.58777 -0.00004 0.00001 2.66601 ( 0.21294 4.00000) 10.80818 8.02298 0.00283 -0.00002 0.00005 2.88662 ( 0.21274 4.00000) 10.80818 8.02298 5.04904 0.00001 0.00002 2.92869 ( 0.21282 4.00000) 1.54402 0.89145 4.44749 -0.00011 -0.00001 -2.68261 ( -0.08971 4.00000) 1.54402 4.45721 9.46240 -0.00001 -0.00001 -2.77405 ( -0.08971 4.00000) 0.00000 0.00000 1.89907 -0.00002 -0.00000 -2.80794 ( -0.08981 4.00000) 0.00000 0.00000 6.94288 -0.00007 -0.00005 -2.80213 ( -0.08931 4.00000) 0.00000 3.56577 4.44749 0.00007 -0.00003 -2.68256 ( -0.08971 4.00000) 0.00000 1.78289 9.46240 0.00004 0.00001 -2.77407 ( -0.08971 4.00000) 1.54402 2.67433 1.89907 0.00001 -0.00002 -2.80817 ( -0.08981 4.00000) 1.54402 2.67433 6.94288 -0.00014 0.00003 -2.80219 ( -0.08931 4.00000) 1.54402 6.24010 4.44749 0.00010 -0.00004 -2.68256 ( -0.08971 4.00000) 1.54402 9.80586 9.46240 -0.00008 -0.00003 -2.77403 ( -0.08971 4.00000) 0.00000 5.34865 1.89907 0.00000 -0.00002 -2.80803 ( -0.08981 4.00000) 0.00000 5.34865 6.94288 -0.00004 -0.00003 -2.80224 ( -0.08931 4.00000) 0.00000 8.91442 4.44749 0.00005 0.00005 -2.68251 ( -0.08971 4.00000) 0.00000 7.13154 9.46240 0.00003 -0.00005 -2.77412 ( -0.08971 4.00000) 1.54402 8.02298 1.89907 -0.00006 0.00006 -2.80807 ( -0.08981 4.00000) 1.54402 8.02298 6.94288 0.00002 0.00002 -2.80213 ( -0.08931 4.00000) 4.63208 0.89145 4.44749 0.00000 -0.00007 -2.68255 ( -0.08971 4.00000) 4.63208 4.45721 9.46240 0.00006 -0.00001 -2.77405 ( -0.08971 4.00000) 3.08805 0.00000 1.89907 -0.00002 0.00009 -2.80798 ( -0.08981 4.00000) 3.08805 0.00000 6.94288 -0.00011 -0.00005 -2.80216 ( -0.08931 4.00000) 3.08805 3.56577 4.44749 0.00004 -0.00005 -2.68251 ( -0.08971 4.00000) 3.08805 1.78289 9.46240 -0.00001 -0.00005 -2.77416 ( -0.08971 4.00000) 4.63208 2.67433 1.89907 0.00001 0.00004 -2.80809 ( -0.08981 4.00000) 4.63208 2.67433 6.94288 -0.00012 0.00002 -2.80213 ( -0.08931 4.00000) 4.63208 6.24010 4.44749 0.00008 0.00005 -2.68258 ( -0.08971 4.00000) 4.63208 9.80586 9.46240 -0.00004 0.00005 -2.77413 ( -0.08971 4.00000) 3.08805 5.34865 1.89907 -0.00009 0.00010 -2.80809 ( -0.08981 4.00000) 3.08805 5.34865 6.94288 -0.00012 0.00006 -2.80216 ( -0.08931 4.00000) 3.08805 8.91442 4.44749 -0.00002 0.00002 -2.68266 ( -0.08971 4.00000) 3.08805 7.13154 9.46240 0.00001 -0.00004 -2.77403 ( -0.08971 4.00000) 4.63208 8.02298 1.89907 0.00009 0.00012 -2.80814 ( -0.08981 4.00000) 4.63208 8.02298 6.94288 -0.00009 -0.00003 -2.80222 ( -0.08931 4.00000) 7.72012 0.89145 4.44749 -0.00012 -0.00011 -2.68260 ( -0.08971 4.00000) 7.72012 4.45721 9.46240 -0.00003 0.00003 -2.77413 ( -0.08971 4.00000) 6.17610 0.00000 1.89907 0.00006 0.00006 -2.80795 ( -0.08981 4.00000) 6.17610 0.00000 6.94288 -0.00011 -0.00001 -2.80209 ( -0.08931 4.00000) 6.17610 3.56577 4.44749 0.00009 -0.00000 -2.68262 ( -0.08971 4.00000) 6.17610 1.78289 9.46240 0.00007 -0.00001 -2.77413 ( -0.08971 4.00000) 7.72012 2.67433 1.89907 0.00000 0.00001 -2.80815 ( -0.08981 4.00000) 7.72012 2.67433 6.94288 -0.00000 0.00003 -2.80220 ( -0.08931 4.00000) 7.72012 6.24010 4.44749 -0.00001 0.00009 -2.68254 ( -0.08971 4.00000) 7.72012 9.80586 9.46240 -0.00005 0.00008 -2.77399 ( -0.08971 4.00000) 6.17610 5.34865 1.89907 -0.00002 -0.00002 -2.80816 ( -0.08981 4.00000) 6.17610 5.34865 6.94288 -0.00004 -0.00007 -2.80228 ( -0.08931 4.00000) 6.17610 8.91442 4.44749 0.00001 0.00003 -2.68251 ( -0.08971 4.00000) 6.17610 7.13154 9.46240 0.00000 -0.00008 -2.77413 ( -0.08971 4.00000) 7.72012 8.02298 1.89907 -0.00000 0.00001 -2.80817 ( -0.08981 4.00000) 7.72012 8.02298 6.94288 0.00003 0.00002 -2.80219 ( -0.08931 4.00000) 10.80818 0.89145 4.44749 -0.00005 -0.00008 -2.68256 ( -0.08971 4.00000) 10.80818 4.45721 9.46240 -0.00007 0.00005 -2.77408 ( -0.08971 4.00000) 9.26415 0.00000 1.89907 -0.00008 0.00014 -2.80810 ( -0.08981 4.00000) 9.26415 0.00000 6.94288 -0.00005 -0.00002 -2.80222 ( -0.08931 4.00000) 9.26415 3.56577 4.44749 0.00005 0.00002 -2.68256 ( -0.08971 4.00000) 9.26415 1.78289 9.46240 0.00001 -0.00003 -2.77417 ( -0.08971 4.00000) 10.80818 2.67433 1.89907 -0.00002 0.00007 -2.80806 ( -0.08981 4.00000) 10.80818 2.67433 6.94288 0.00005 -0.00002 -2.80217 ( -0.08931 4.00000) 10.80818 6.24010 4.44749 0.00002 -0.00008 -2.68262 ( -0.08971 4.00000) 10.80818 9.80586 9.46240 0.00001 0.00009 -2.77420 ( -0.08971 4.00000) 9.26415 5.34865 1.89907 -0.00007 0.00007 -2.80806 ( -0.08981 4.00000) 9.26415 5.34865 6.94288 -0.00003 0.00000 -2.80220 ( -0.08931 4.00000) 9.26415 8.91442 4.44749 0.00000 0.00006 -2.68260 ( -0.08971 4.00000) 9.26415 7.13154 9.46240 -0.00007 -0.00002 -2.77409 ( -0.08971 4.00000) 10.80818 8.02298 1.89907 -0.00001 0.00011 -2.80805 ( -0.08981 4.00000) 10.80818 8.02298 6.94288 0.00001 -0.00001 -2.80219 ( -0.08931 4.00000) ----------------------------------------------------------------------------------------- total drift (improves with k-points): -0.00130 0.00043 0.09669 -------------------------------------------------------------------------------------------------------- MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT) ------------------------------------------------------ 7.012128 0.000010 0.000018 0.000001 7.008401 -0.000010 0.000013 -0.000001 7.322152 ------------------------------------------------------ -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT) ------------------------------------------------------ 7.012128 0.000010 0.000018 0.000001 7.008401 -0.000010 0.000013 -0.000001 7.322152 ------------------------------------------------------ PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst) XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------- x -0.00134 0.00118 0.00058 0.13871 -0.00019 48.61233 y 0.13923 -0.13845 0.00046 0.00028 48.60926 -0.00017 z 43.48610 43.48500 -81.61463 -0.00062 -0.00138 0.00098 PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2) XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------- x -0.00002 0.00001 0.00001 0.00166 -0.00000 0.58304 y 0.00167 -0.00166 0.00001 0.00000 0.58300 -0.00000 z 0.52155 0.52154 -0.97885 -0.00001 -0.00002 0.00001 BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output) --------------------------------------------------------------------------------- ion 1 1 2.67747 0.00000 0.00004 2 0.00002 2.67736 0.00001 3 -0.00003 -0.00002 2.59084 ion 2 1 2.65912 -0.00002 0.00001 2 -0.00002 2.65910 -0.00005 3 -0.00000 -0.00001 2.66525 ion 3 1 2.66869 0.00002 -0.00003 2 0.00003 2.66854 -0.00001 3 0.00002 -0.00003 2.88592 ion 4 1 2.68464 0.00004 0.00002 2 -0.00004 2.68455 -0.00000 3 0.00000 -0.00002 2.92798 ion 5 1 2.67747 0.00002 -0.00000 2 0.00000 2.67735 -0.00003 3 0.00004 -0.00002 2.59089 ion 6 1 2.65913 -0.00002 0.00003 2 0.00001 2.65908 -0.00003 3 0.00000 0.00002 2.66526 ion 7 1 2.66868 -0.00004 -0.00000 2 0.00000 2.66855 0.00000 3 -0.00001 0.00000 2.88593 ion 8 1 2.68468 -0.00001 0.00001 2 0.00006 2.68453 -0.00002 3 -0.00004 0.00000 2.92792 ion 9 1 2.67746 0.00001 -0.00003 2 0.00001 2.67738 -0.00001 3 0.00001 -0.00001 2.59096 ion 10 1 2.65915 -0.00002 -0.00004 2 -0.00001 2.65900 0.00006 3 -0.00003 0.00003 2.66521 ion 11 1 2.66869 -0.00001 0.00001 2 0.00003 2.66863 -0.00001 3 0.00001 -0.00002 2.88591 ion 12 1 2.68468 0.00002 0.00002 2 0.00004 2.68450 -0.00000 3 -0.00000 -0.00004 2.92787 ion 13 1 2.67751 -0.00006 0.00001 2 0.00003 2.67733 -0.00002 3 0.00003 0.00006 2.59091 ion 14 1 2.65913 -0.00006 0.00003 2 -0.00001 2.65900 -0.00000 3 -0.00002 0.00002 2.66518 ion 15 1 2.66868 -0.00001 -0.00000 2 0.00001 2.66859 0.00002 3 -0.00001 0.00003 2.88591 ion 16 1 2.68468 0.00002 -0.00000 2 -0.00001 2.68454 0.00000 3 0.00000 0.00003 2.92787 ion 17 1 2.67753 0.00001 -0.00001 2 -0.00000 2.67732 -0.00000 3 0.00001 -0.00007 2.59087 ion 18 1 2.65911 -0.00003 -0.00002 2 -0.00001 2.65906 -0.00004 3 0.00004 -0.00006 2.66526 ion 19 1 2.66869 0.00002 -0.00002 2 -0.00006 2.66858 -0.00003 3 -0.00001 -0.00001 2.88588 ion 20 1 2.68468 -0.00001 -0.00000 2 -0.00002 2.68448 0.00003 3 0.00001 -0.00000 2.92793 ion 21 1 2.67752 0.00003 0.00002 2 0.00006 2.67740 0.00007 3 -0.00002 -0.00003 2.59092 ion 22 1 2.65912 -0.00000 -0.00002 2 0.00001 2.65905 0.00001 3 -0.00001 -0.00004 2.66526 ion 23 1 2.66870 -0.00003 0.00002 2 -0.00002 2.66854 0.00002 3 0.00002 0.00002 2.88587 ion 24 1 2.68467 0.00002 0.00002 2 -0.00006 2.68457 -0.00003 3 -0.00005 -0.00003 2.92792 ion 25 1 2.67752 0.00004 0.00001 2 -0.00004 2.67739 0.00005 3 0.00003 -0.00003 2.59090 ion 26 1 2.65912 0.00002 0.00003 2 -0.00003 2.65907 -0.00004 3 0.00001 0.00006 2.66528 ion 27 1 2.66869 0.00003 0.00004 2 0.00000 2.66852 0.00001 3 -0.00007 0.00000 2.88594 ion 28 1 2.68472 -0.00003 -0.00000 2 0.00007 2.68447 -0.00002 3 -0.00008 0.00001 2.92789 ion 29 1 2.67751 -0.00003 0.00000 2 -0.00003 2.67730 0.00004 3 -0.00002 0.00005 2.59091 ion 30 1 2.65914 -0.00003 0.00002 2 0.00000 2.65904 -0.00003 3 0.00001 0.00001 2.66521 ion 31 1 2.66873 0.00002 0.00001 2 -0.00003 2.66857 -0.00001 3 0.00004 0.00003 2.88588 ion 32 1 2.68471 0.00001 -0.00001 2 0.00005 2.68449 -0.00002 3 0.00004 0.00002 2.92787 ion 33 1 2.67747 0.00005 0.00001 2 0.00003 2.67741 -0.00003 3 -0.00002 -0.00005 2.59084 ion 34 1 2.65912 -0.00006 0.00001 2 -0.00002 2.65899 -0.00000 3 0.00004 -0.00004 2.66524 ion 35 1 2.66870 0.00003 0.00002 2 0.00001 2.66858 0.00000 3 0.00007 -0.00002 2.88594 ion 36 1 2.68467 -0.00002 0.00003 2 -0.00002 2.68452 -0.00003 3 0.00004 -0.00001 2.92787 ion 37 1 2.67755 -0.00003 0.00002 2 -0.00000 2.67732 -0.00001 3 0.00005 -0.00000 2.59086 ion 38 1 2.65914 -0.00004 0.00002 2 -0.00003 2.65904 -0.00003 3 0.00005 -0.00002 2.66527 ion 39 1 2.66866 0.00000 0.00002 2 0.00000 2.66859 0.00001 3 0.00001 -0.00005 2.88592 ion 40 1 2.68466 0.00001 0.00004 2 0.00001 2.68449 -0.00003 3 -0.00000 0.00000 2.92790 ion 41 1 2.67745 0.00001 -0.00000 2 -0.00002 2.67735 0.00005 3 0.00003 0.00003 2.59087 ion 42 1 2.65914 0.00001 -0.00007 2 -0.00003 2.65909 0.00001 3 0.00001 0.00004 2.66526 ion 43 1 2.66872 0.00002 0.00002 2 0.00008 2.66855 -0.00001 3 -0.00000 -0.00003 2.88590 ion 44 1 2.68469 0.00002 0.00001 2 0.00000 2.68456 -0.00005 3 -0.00001 -0.00005 2.92789 ion 45 1 2.67747 -0.00000 0.00001 2 -0.00002 2.67734 -0.00000 3 0.00001 0.00003 2.59091 ion 46 1 2.65910 0.00002 0.00001 2 -0.00002 2.65905 -0.00004 3 -0.00001 0.00001 2.66526 ion 47 1 2.66873 -0.00002 0.00001 2 0.00001 2.66861 0.00002 3 0.00003 0.00004 2.88585 ion 48 1 2.68467 0.00000 -0.00001 2 0.00001 2.68452 -0.00005 3 -0.00000 0.00000 2.92790 ion 49 1 2.67749 0.00009 0.00001 2 -0.00002 2.67739 -0.00000 3 0.00001 -0.00006 2.59088 ion 50 1 2.65913 -0.00001 0.00001 2 -0.00001 2.65907 -0.00005 3 0.00002 -0.00005 2.66524 ion 51 1 2.66872 0.00005 -0.00000 2 -0.00002 2.66855 0.00000 3 0.00001 -0.00000 2.88585 ion 52 1 2.68472 0.00001 -0.00005 2 0.00003 2.68451 -0.00002 3 -0.00003 -0.00001 2.92794 ion 53 1 2.67748 -0.00001 -0.00003 2 -0.00004 2.67733 -0.00001 3 0.00002 -0.00004 2.59091 ion 54 1 2.65913 0.00001 -0.00000 2 0.00001 2.65905 -0.00001 3 0.00003 -0.00002 2.66524 ion 55 1 2.66869 0.00003 0.00002 2 -0.00002 2.66853 0.00003 3 0.00003 -0.00003 2.88597 ion 56 1 2.68468 -0.00002 0.00002 2 -0.00001 2.68446 -0.00005 3 0.00002 0.00000 2.92792 ion 57 1 2.67752 -0.00001 -0.00003 2 -0.00001 2.67732 0.00002 3 -0.00001 -0.00005 2.59092 ion 58 1 2.65914 0.00002 -0.00002 2 0.00000 2.65904 0.00002 3 0.00004 0.00004 2.66524 ion 59 1 2.66869 -0.00000 -0.00001 2 -0.00007 2.66855 -0.00002 3 -0.00001 -0.00002 2.88591 ion 60 1 2.68466 -0.00003 0.00001 2 -0.00004 2.68449 0.00003 3 0.00001 -0.00001 2.92789 ion 61 1 2.67752 -0.00000 0.00003 2 0.00003 2.67738 0.00006 3 -0.00002 0.00000 2.59093 ion 62 1 2.65910 -0.00006 0.00003 2 -0.00001 2.65899 0.00001 3 -0.00003 0.00000 2.66526 ion 63 1 2.66871 -0.00000 -0.00001 2 -0.00001 2.66855 -0.00004 3 -0.00001 0.00005 2.88587 ion 64 1 2.68471 0.00002 -0.00002 2 -0.00001 2.68456 0.00001 3 0.00002 0.00002 2.92793 ion 65 1 -2.69804 0.00011 0.00002 2 0.00009 -2.69788 -0.00001 3 -0.00010 -0.00001 -2.68337 ion 66 1 -2.69111 0.00004 0.00004 2 0.00005 -2.69084 0.00003 3 -0.00000 -0.00001 -2.77480 ion 67 1 -2.65246 0.00009 -0.00004 2 0.00001 -2.65239 -0.00004 3 -0.00001 -0.00000 -2.80869 ion 68 1 -2.64848 -0.00014 0.00001 2 -0.00003 -2.64836 0.00000 3 -0.00006 -0.00005 -2.80289 ion 69 1 -2.69809 -0.00006 0.00000 2 -0.00000 -2.69802 0.00001 3 0.00008 -0.00004 -2.68332 ion 70 1 -2.69105 -0.00004 -0.00005 2 0.00002 -2.69087 -0.00008 3 0.00005 0.00001 -2.77482 ion 71 1 -2.65245 0.00006 -0.00004 2 0.00002 -2.65237 0.00005 3 0.00002 -0.00002 -2.80893 ion 72 1 -2.64846 -0.00005 0.00002 2 -0.00009 -2.64831 -0.00006 3 -0.00013 0.00003 -2.80294 ion 73 1 -2.69806 -0.00004 -0.00014 2 -0.00007 -2.69803 0.00001 3 0.00011 -0.00004 -2.68331 ion 74 1 -2.69102 0.00002 -0.00008 2 -0.00006 -2.69082 -0.00001 3 -0.00007 -0.00003 -2.77478 ion 75 1 -2.65243 0.00005 -0.00002 2 0.00013 -2.65234 0.00008 3 0.00001 -0.00002 -2.80879 ion 76 1 -2.64846 0.00003 -0.00005 2 -0.00002 -2.64837 0.00003 3 -0.00003 -0.00003 -2.80300 ion 77 1 -2.69797 0.00002 0.00002 2 0.00005 -2.69790 0.00007 3 0.00006 0.00005 -2.68326 ion 78 1 -2.69108 0.00005 0.00000 2 0.00005 -2.69082 0.00005 3 0.00004 -0.00005 -2.77488 ion 79 1 -2.65248 -0.00002 -0.00007 2 0.00000 -2.65244 -0.00002 3 -0.00005 0.00006 -2.80882 ion 80 1 -2.64847 -0.00011 -0.00004 2 -0.00007 -2.64838 0.00007 3 0.00003 0.00002 -2.80289 ion 81 1 -2.69804 0.00005 -0.00010 2 0.00012 -2.69794 0.00003 3 0.00001 -0.00007 -2.68331 ion 82 1 -2.69108 -0.00003 -0.00003 2 -0.00008 -2.69091 0.00002 3 0.00007 -0.00001 -2.77481 ion 83 1 -2.65244 -0.00001 0.00004 2 -0.00005 -2.65238 -0.00008 3 -0.00001 0.00009 -2.80873 ion 84 1 -2.64842 -0.00007 -0.00005 2 0.00003 -2.64841 -0.00000 3 -0.00010 -0.00006 -2.80291 ion 85 1 -2.69801 0.00003 0.00000 2 0.00013 -2.69794 0.00003 3 0.00005 -0.00006 -2.68327 ion 86 1 -2.69114 -0.00004 -0.00000 2 0.00003 -2.69086 0.00001 3 -0.00000 -0.00006 -2.77492 ion 87 1 -2.65243 -0.00000 0.00000 2 -0.00004 -2.65230 -0.00008 3 0.00002 0.00004 -2.80885 ion 88 1 -2.64854 -0.00008 0.00001 2 -0.00008 -2.64839 0.00004 3 -0.00011 0.00001 -2.80289 ion 89 1 -2.69805 0.00002 -0.00003 2 -0.00009 -2.69802 -0.00002 3 0.00009 0.00005 -2.68333 ion 90 1 -2.69102 0.00003 -0.00003 2 0.00005 -2.69083 -0.00000 3 -0.00003 0.00005 -2.77488 ion 91 1 -2.65235 0.00003 0.00005 2 0.00003 -2.65222 0.00011 3 -0.00008 0.00010 -2.80884 ion 92 1 -2.64842 0.00001 -0.00004 2 0.00003 -2.64833 -0.00003 3 -0.00011 0.00005 -2.80292 ion 93 1 -2.69801 0.00010 0.00001 2 -0.00000 -2.69795 0.00001 3 -0.00001 0.00001 -2.68342 ion 94 1 -2.69109 -0.00000 -0.00001 2 0.00002 -2.69073 0.00005 3 0.00002 -0.00004 -2.77479 ion 95 1 -2.65236 0.00006 0.00005 2 0.00007 -2.65223 0.00005 3 0.00010 0.00012 -2.80889 ion 96 1 -2.64847 -0.00001 0.00004 2 -0.00003 -2.64833 -0.00004 3 -0.00008 -0.00004 -2.80297 ion 97 1 -2.69809 0.00001 0.00002 2 -0.00002 -2.69797 0.00000 3 -0.00011 -0.00011 -2.68335 ion 98 1 -2.69104 0.00005 0.00003 2 -0.00002 -2.69083 0.00004 3 -0.00002 0.00003 -2.77489 ion 99 1 -2.65240 0.00005 -0.00010 2 0.00002 -2.65236 -0.00000 3 0.00007 0.00006 -2.80870 ion 100 1 -2.64843 -0.00009 0.00001 2 -0.00004 -2.64833 -0.00003 3 -0.00010 -0.00001 -2.80285 ion 101 1 -2.69802 0.00004 0.00003 2 0.00012 -2.69787 0.00001 3 0.00010 -0.00001 -2.68338 ion 102 1 -2.69102 -0.00001 0.00004 2 0.00003 -2.69077 -0.00002 3 0.00008 -0.00001 -2.77489 ion 103 1 -2.65247 -0.00003 0.00003 2 0.00002 -2.65251 -0.00001 3 0.00001 0.00001 -2.80891 ion 104 1 -2.64854 -0.00003 0.00006 2 -0.00005 -2.64838 0.00004 3 0.00001 0.00003 -2.80296 ion 105 1 -2.69804 0.00005 -0.00002 2 -0.00000 -2.69786 -0.00004 3 0.00000 0.00009 -2.68329 ion 106 1 -2.69102 -0.00009 -0.00003 2 -0.00004 -2.69088 0.00005 3 -0.00004 0.00008 -2.77475 ion 107 1 -2.65241 0.00004 0.00004 2 0.00010 -2.65233 0.00005 3 -0.00001 -0.00003 -2.80892 ion 108 1 -2.64850 -0.00006 -0.00003 2 -0.00006 -2.64839 -0.00002 3 -0.00003 -0.00007 -2.80304 ion 109 1 -2.69804 0.00001 0.00004 2 -0.00006 -2.69807 -0.00001 3 0.00002 0.00003 -2.68327 ion 110 1 -2.69114 -0.00005 0.00003 2 0.00000 -2.69089 -0.00002 3 0.00001 -0.00008 -2.77488 ion 111 1 -2.65244 0.00007 -0.00003 2 0.00004 -2.65228 -0.00002 3 0.00001 0.00000 -2.80892 ion 112 1 -2.64844 -0.00001 -0.00001 2 -0.00007 -2.64829 -0.00006 3 0.00004 0.00001 -2.80294 ion 113 1 -2.69805 -0.00002 0.00001 2 -0.00004 -2.69797 0.00010 3 -0.00004 -0.00008 -2.68331 ion 114 1 -2.69101 -0.00004 -0.00001 2 0.00002 -2.69083 -0.00007 3 -0.00006 0.00004 -2.77484 ion 115 1 -2.65241 0.00016 0.00006 2 0.00004 -2.65221 0.00003 3 -0.00007 0.00014 -2.80886 ion 116 1 -2.64850 -0.00001 -0.00006 2 0.00004 -2.64831 0.00001 3 -0.00004 -0.00002 -2.80297 ion 117 1 -2.69802 -0.00001 -0.00002 2 -0.00002 -2.69799 -0.00004 3 0.00006 0.00002 -2.68332 ion 118 1 -2.69108 0.00003 0.00000 2 0.00000 -2.69079 0.00002 3 0.00002 -0.00004 -2.77492 ion 119 1 -2.65236 -0.00001 -0.00001 2 0.00008 -2.65223 -0.00002 3 -0.00001 0.00007 -2.80881 ion 120 1 -2.64852 0.00002 0.00001 2 -0.00011 -2.64826 0.00002 3 0.00006 -0.00002 -2.80292 ion 121 1 -2.69803 0.00001 0.00000 2 0.00005 -2.69796 0.00002 3 0.00003 -0.00008 -2.68338 ion 122 1 -2.69111 0.00004 0.00008 2 -0.00005 -2.69090 -0.00002 3 0.00002 0.00009 -2.77496 ion 123 1 -2.65245 -0.00010 -0.00006 2 -0.00000 -2.65249 -0.00001 3 -0.00006 0.00006 -2.80882 ion 124 1 -2.64846 -0.00002 0.00002 2 -0.00006 -2.64836 0.00002 3 -0.00002 -0.00000 -2.80295 ion 125 1 -2.69802 0.00006 0.00001 2 0.00006 -2.69793 -0.00001 3 0.00001 0.00005 -2.68336 ion 126 1 -2.69109 -0.00006 0.00002 2 0.00002 -2.69079 -0.00002 3 -0.00006 -0.00003 -2.77485 ion 127 1 -2.65247 0.00001 0.00004 2 -0.00004 -2.65236 -0.00005 3 -0.00000 0.00011 -2.80880 ion 128 1 -2.64848 -0.00009 0.00003 2 -0.00002 -2.64836 0.00004 3 0.00002 -0.00002 -2.80294 -------------------------------------------------------------------------------------------------------- LOOP+: cpu time 11382.9364: real time 11409.8306 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): 11408.271 User time (sec): 11273.870 System time (sec): 134.401 Elapsed time (sec): 11448.337 Maximum memory used (kb): 11809872. Average memory used (kb): N/A Minor page faults: 24746450 Major page faults: 21 Voluntary context switches: 219884