vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.03.12 21:50:07 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.45 0.75 0.32 1.11 0.73 0.77 NPAR = 3 POTCAR: PAW_PBE Ti_sv 26Sep2005 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Ti_sv 26Sep2005 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 non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE N 08Apr2002 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 H 15Jun2001 local pseudopotential 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 PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE Si 05Jan2001 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 O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom 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 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 Optimization of the real space projectors (new method) maximal supplied QI-value = 16.25 optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry Optimized for a Real-space Cutoff 1.34 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.239 12.277 0.25E-04 0.71E-04 0.16E-07 0 8 10.239 11.419 0.53E-04 0.11E-03 0.30E-07 1 8 10.239 4.010 0.22E-04 0.72E-04 0.29E-07 1 8 10.239 6.182 0.36E-03 0.20E-04 0.85E-07 2 7 10.239 47.177 0.44E-03 0.46E-03 0.68E-07 2 7 10.239 42.437 0.43E-03 0.44E-03 0.66E-07 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 PAW_PBE Ti_sv 26Sep2005 : energy of atom 1 EATOM=-1588.0892 kinetic energy error for atom= 0.0139 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 4 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 5 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE C 08Apr2002 : energy of atom 6 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) POSCAR: No title 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 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.077 0.071 0.282- 55 2.12 108 2.12 96 2.12 72 2.12 57 2.12 60 2.12 54 3.00 42 3.00 18 3.00 6 3.00 52 3.00 37 3.00 13 3.00 40 3.00 16 3.00 4 3.00 2 0.245 0.239 0.513- 56 2.09 83 2.10 65 2.12 77 2.13 59 2.13 58 2.15 8 2.97 20 2.98 21 3.00 9 3.00 27 3.00 38 3.00 3 3.01 14 3.02 23 3.10 11 3.13 3 0.077 0.071 0.436- 94 2.12 58 2.12 106 2.12 70 2.12 59 2.14 57 2.15 50 2.99 39 2.99 38 2.99 21 3.00 14 3.00 9 3.00 15 3.00 2 3.01 52 3.02 40 3.02 4 0.244 0.238 0.359- 58 2.12 60 2.12 75 2.12 57 2.12 81 2.12 63 2.12 16 3.00 22 3.00 10 3.00 40 3.00 19 3.00 25 3.00 1 3.00 7 3.00 27 3.00 9 3.02 5 0.078 0.072 0.597- 109 1.93 68 2.14 92 2.14 56 2.14 104 2.14 59 2.30 17 2.99 11 3.00 41 3.01 23 3.01 2 3.15 38 3.15 14 3.15 50 3.16 6 0.244 0.238 0.206- 60 2.12 73 2.12 55 2.12 79 2.12 61 2.12 19 3.00 25 3.00 1 3.00 7 3.00 18 3.00 24 3.00 42 3.00 12 3.00 7 0.077 0.405 0.282- 61 2.12 102 2.12 96 2.12 66 2.12 63 2.12 60 2.12 48 3.00 42 3.00 12 3.00 6 3.00 46 3.00 13 3.00 43 3.00 10 3.00 40 3.00 4 3.00 8 0.244 0.570 0.513- 62 2.07 83 2.11 65 2.11 71 2.13 89 2.13 64 2.16 2 2.97 26 2.99 44 3.00 9 3.00 14 3.00 27 3.01 33 3.01 15 3.02 35 3.11 11 3.13 9 0.077 0.405 0.436- 64 2.12 58 2.12 100 2.12 94 2.12 65 2.14 63 2.15 27 2.99 38 3.00 8 3.00 15 3.00 2 3.00 3 3.00 44 3.00 45 3.01 4 3.02 10 3.02 10 0.244 0.571 0.359- 64 2.12 81 2.12 63 2.12 66 2.12 87 2.12 69 2.12 28 3.00 4 3.00 46 3.00 25 3.00 7 3.00 31 3.00 13 3.00 16 3.00 27 3.00 15 3.01 11 0.078 0.405 0.596- 110 1.94 56 2.12 62 2.12 92 2.14 98 2.15 65 2.30 5 3.00 17 3.01 47 3.03 29 3.05 8 3.13 2 3.13 38 3.15 44 3.15 12 0.244 0.571 0.206- 66 2.12 79 2.12 61 2.12 85 2.12 67 2.12 25 3.00 7 3.00 31 3.00 13 3.00 30 3.00 48 3.00 6 3.00 18 3.00 13 0.077 0.738 0.282- 67 2.12 102 2.12 108 2.12 69 2.12 66 2.12 72 2.12 48 3.00 54 3.00 12 3.00 18 3.00 49 3.00 7 3.00 1 3.00 46 3.00 52 3.00 10 3.00 14 0.243 0.904 0.513- 68 2.10 71 2.11 89 2.12 59 2.12 77 2.12 70 2.14 50 2.99 15 2.99 33 2.99 21 3.00 3 3.00 8 3.00 32 3.02 2 3.02 23 3.11 35 3.13 15 0.077 0.738 0.436- 64 2.12 106 2.12 70 2.12 100 2.12 71 2.14 69 2.14 14 2.99 44 2.99 50 2.99 9 3.00 51 3.00 3 3.00 33 3.00 10 3.01 46 3.01 16 3.01 16 0.244 0.905 0.359- 70 2.12 75 2.12 57 2.12 72 2.12 87 2.12 69 2.12 4 3.00 34 3.00 52 3.00 19 3.00 1 3.00 31 3.00 13 3.00 10 3.00 15 3.01 3 3.02 17 0.077 0.739 0.597- 111 1.92 104 2.11 62 2.13 68 2.13 98 2.15 71 2.33 53 2.98 5 2.99 35 3.00 11 3.01 14 3.16 50 3.16 44 3.16 8 3.17 18 0.244 0.905 0.206- 72 2.12 73 2.12 55 2.12 85 2.12 67 2.12 19 3.00 1 3.00 31 3.00 13 3.00 36 3.00 6 3.00 54 3.00 12 3.00 19 0.410 0.071 0.282- 73 2.12 90 2.12 78 2.12 72 2.12 75 2.12 60 2.12 36 3.00 24 3.00 18 3.00 6 3.00 34 3.00 31 3.00 37 3.00 22 3.00 16 3.00 4 3.00 20 0.576 0.238 0.512- 74 2.06 83 2.11 77 2.11 95 2.13 101 2.13 76 2.14 2 2.98 21 2.98 45 2.99 26 2.99 32 3.00 27 3.00 39 3.00 38 3.02 23 3.08 47 3.09 21 0.410 0.072 0.436- 58 2.12 70 2.12 76 2.12 77 2.13 88 2.13 75 2.15 20 2.98 3 3.00 2 3.00 14 3.00 27 3.00 32 3.00 33 3.00 39 3.01 4 3.02 16 3.02 22 0.577 0.238 0.359- 76 2.11 75 2.12 81 2.12 78 2.12 93 2.12 99 2.12 4 3.00 34 3.00 28 3.00 19 3.00 25 3.00 37 3.00 43 3.00 40 3.00 27 3.01 45 3.02 23 0.412 0.071 0.594- 112 1.96 74 2.10 86 2.13 68 2.13 56 2.15 77 2.23 29 2.89 41 2.99 5 3.01 35 3.02 20 3.08 32 3.09 2 3.10 14 3.11 24 0.577 0.238 0.206- 78 2.12 73 2.12 79 2.12 91 2.12 97 2.12 19 3.00 25 3.00 37 3.00 43 3.00 36 3.00 6 3.00 30 3.00 42 3.00 25 0.410 0.405 0.282- 79 2.12 84 2.12 66 2.12 78 2.12 81 2.12 60 2.12 30 3.00 12 3.00 24 3.00 6 3.00 28 3.00 31 3.00 43 3.00 10 3.00 22 3.00 4 3.00 26 0.576 0.570 0.513- 80 2.09 83 2.11 89 2.12 101 2.12 107 2.14 82 2.15 8 2.99 20 2.99 45 2.99 33 2.99 27 3.00 32 3.01 44 3.01 51 3.02 47 3.07 35 3.11 27 0.410 0.405 0.436- 64 2.12 58 2.12 82 2.12 76 2.12 83 2.13 81 2.13 33 2.99 9 2.99 45 3.00 21 3.00 2 3.00 20 3.00 26 3.00 10 3.00 4 3.00 28 3.01 28 0.577 0.571 0.359- 82 2.12 81 2.12 87 2.12 99 2.12 84 2.12 105 2.12 25 3.00 10 3.00 22 3.00 31 3.00 43 3.00 49 3.00 46 3.00 34 3.00 27 3.01 51 3.01 29 0.415 0.390 0.607- 113 1.90 74 2.09 56 2.11 80 2.24 62 2.32 83 2.61 23 2.89 47 2.96 11 3.05 35 3.12 20 3.28 2 3.31 26 3.38 8 3.42 30 0.577 0.571 0.206- 84 2.12 79 2.12 85 2.12 97 2.12 103 2.12 25 3.00 31 3.00 43 3.00 49 3.00 12 3.00 24 3.00 36 3.00 48 3.00 31 0.410 0.738 0.282- 85 2.12 84 2.12 90 2.12 87 2.12 66 2.12 72 2.12 30 3.00 36 3.00 12 3.00 18 3.00 25 3.00 19 3.00 49 3.00 28 3.00 34 3.00 10 3.00 32 0.579 0.904 0.512- 86 2.09 107 2.11 95 2.11 77 2.13 89 2.13 88 2.14 51 2.99 50 2.99 39 2.99 33 3.00 20 3.00 21 3.00 26 3.01 14 3.02 23 3.09 41 3.12 33 0.411 0.738 0.436- 82 2.12 88 2.12 64 2.12 70 2.13 89 2.13 87 2.15 14 2.99 26 2.99 27 2.99 32 3.00 51 3.00 15 3.00 21 3.00 8 3.01 28 3.01 10 3.02 34 0.577 0.905 0.359- 88 2.11 75 2.12 87 2.12 93 2.12 90 2.12 105 2.12 19 3.00 16 3.00 22 3.00 31 3.00 37 3.00 49 3.00 28 3.00 52 3.00 51 3.01 39 3.02 35 0.410 0.735 0.595- 114 1.95 80 2.11 62 2.12 68 2.14 86 2.16 89 2.27 17 3.00 53 3.02 23 3.02 26 3.11 8 3.11 29 3.12 14 3.13 32 3.15 36 0.577 0.905 0.206- 90 2.12 73 2.12 85 2.12 91 2.12 103 2.12 19 3.00 37 3.00 31 3.00 49 3.00 18 3.00 24 3.00 54 3.00 30 3.00 37 0.744 0.071 0.282- 91 2.12 108 2.12 90 2.12 93 2.12 96 2.12 78 2.12 54 3.00 36 3.00 42 3.00 24 3.00 1 3.00 49 3.00 19 3.00 52 3.00 34 3.00 40 3.00 38 0.911 0.238 0.513- 92 2.10 65 2.12 59 2.12 95 2.12 101 2.12 94 2.15 3 2.99 45 3.00 9 3.00 39 3.00 50 3.00 2 3.00 44 3.01 20 3.02 47 3.10 41 3.14 39 0.745 0.071 0.436- 106 2.11 94 2.12 88 2.12 76 2.13 95 2.13 93 2.14 32 2.99 3 2.99 50 2.99 51 3.00 38 3.00 45 3.00 20 3.00 52 3.01 21 3.01 40 3.01 40 0.910 0.238 0.359- 94 2.12 57 2.12 63 2.12 96 2.12 93 2.12 99 2.12 52 3.00 46 3.00 4 3.00 1 3.00 7 3.00 37 3.00 43 3.00 22 3.00 39 3.01 9 3.02 41 0.744 0.069 0.596- 115 1.94 86 2.11 104 2.13 74 2.13 92 2.14 95 2.29 53 2.98 23 2.99 5 3.01 47 3.02 32 3.12 50 3.13 38 3.14 20 3.15 42 0.910 0.238 0.206- 96 2.12 55 2.12 61 2.12 91 2.12 97 2.12 1 3.00 7 3.00 37 3.00 43 3.00 54 3.00 6 3.00 48 3.00 24 3.00 43 0.744 0.405 0.282- 97 2.12 102 2.12 84 2.12 99 2.12 96 2.12 78 2.12 48 3.00 30 3.00 42 3.00 24 3.00 7 3.00 49 3.00 25 3.00 46 3.00 28 3.00 40 3.00 44 0.911 0.573 0.513- 98 2.07 71 2.11 107 2.11 65 2.13 101 2.13 100 2.15 50 2.98 15 2.99 51 2.99 8 3.00 45 3.00 9 3.00 26 3.01 38 3.01 47 3.11 53 3.14 45 0.743 0.405 0.437- 76 2.12 82 2.12 101 2.12 94 2.13 100 2.13 99 2.15 20 2.99 26 2.99 27 3.00 38 3.00 51 3.00 39 3.00 44 3.00 9 3.01 22 3.02 28 3.02 46 0.910 0.571 0.359- 100 2.12 63 2.12 99 2.12 69 2.12 102 2.12 105 2.12 7 3.00 10 3.00 40 3.00 13 3.00 43 3.00 49 3.00 28 3.00 52 3.00 51 3.01 15 3.01 47 0.741 0.405 0.594- 116 1.97 80 2.11 98 2.14 74 2.14 92 2.14 101 2.23 29 2.96 53 2.99 41 3.02 11 3.03 26 3.07 20 3.09 38 3.10 44 3.11 48 0.910 0.571 0.206- 102 2.12 61 2.12 97 2.12 67 2.12 103 2.12 7 3.00 43 3.00 13 3.00 49 3.00 42 3.00 12 3.00 54 3.00 30 3.00 49 0.744 0.738 0.282- 103 2.12 105 2.12 102 2.12 84 2.12 108 2.12 90 2.12 48 3.00 30 3.00 54 3.00 36 3.00 13 3.00 43 3.00 37 3.00 31 3.00 46 3.00 52 3.00 50 0.911 0.904 0.512- 104 2.09 71 2.12 95 2.12 59 2.12 107 2.12 106 2.14 44 2.98 32 2.99 14 2.99 3 2.99 15 2.99 39 2.99 51 3.00 38 3.00 41 3.13 53 3.15 51 0.744 0.738 0.436- 88 2.12 100 2.12 106 2.12 82 2.12 107 2.14 105 2.14 32 2.99 44 2.99 39 3.00 33 3.00 50 3.00 15 3.00 45 3.00 46 3.01 28 3.01 52 3.01 52 0.910 0.905 0.359- 106 2.12 57 2.12 93 2.12 69 2.12 108 2.12 105 2.12 1 3.00 40 3.00 16 3.00 37 3.00 13 3.00 49 3.00 46 3.00 34 3.00 39 3.01 51 3.01 53 0.746 0.738 0.597- 117 1.92 98 2.11 104 2.12 86 2.14 80 2.15 107 2.32 17 2.98 41 2.98 47 2.99 35 3.02 44 3.14 50 3.15 32 3.16 26 3.17 54 0.910 0.905 0.206- 108 2.12 55 2.12 91 2.12 67 2.12 103 2.12 1 3.00 37 3.00 13 3.00 49 3.00 42 3.00 18 3.00 36 3.00 48 3.00 55 0.077 0.071 0.206- 1 2.12 54 2.12 42 2.12 18 2.12 6 2.12 56 0.244 0.240 0.588- 2 2.09 29 2.11 11 2.12 5 2.14 23 2.15 57 0.077 0.071 0.359- 52 2.12 40 2.12 16 2.12 1 2.12 4 2.12 3 2.15 58 0.244 0.238 0.435- 21 2.12 4 2.12 9 2.12 3 2.12 27 2.12 2 2.15 59 0.078 0.071 0.513- 38 2.12 14 2.12 50 2.12 2 2.13 3 2.14 5 2.30 60 0.244 0.238 0.282- 6 2.12 4 2.12 19 2.12 1 2.12 25 2.12 7 2.12 61 0.077 0.405 0.206- 7 2.12 48 2.12 42 2.12 12 2.12 6 2.12 62 0.242 0.573 0.588- 8 2.07 35 2.12 11 2.12 17 2.13 29 2.32 63 0.077 0.405 0.359- 46 2.12 40 2.12 10 2.12 7 2.12 4 2.12 9 2.15 64 0.244 0.571 0.435- 27 2.12 10 2.12 9 2.12 15 2.12 33 2.12 8 2.16 65 0.077 0.405 0.513- 8 2.11 38 2.12 2 2.12 44 2.13 9 2.14 11 2.30 66 0.244 0.571 0.282- 12 2.12 25 2.12 7 2.12 10 2.12 31 2.12 13 2.12 67 0.077 0.738 0.206- 13 2.12 48 2.12 54 2.12 12 2.12 18 2.12 68 0.245 0.904 0.588- 14 2.10 17 2.13 23 2.13 5 2.14 35 2.14 69 0.077 0.738 0.359- 46 2.12 52 2.12 13 2.12 10 2.12 16 2.12 15 2.14 70 0.244 0.905 0.435- 16 2.12 15 2.12 21 2.12 3 2.12 33 2.13 14 2.14 71 0.077 0.738 0.513- 44 2.11 14 2.11 50 2.12 8 2.13 15 2.14 17 2.33 72 0.244 0.905 0.282- 18 2.12 19 2.12 1 2.12 16 2.12 31 2.12 13 2.12 73 0.410 0.071 0.206- 19 2.12 36 2.12 24 2.12 18 2.12 6 2.12 74 0.577 0.235 0.587- 20 2.06 29 2.09 23 2.10 41 2.13 47 2.14 75 0.410 0.071 0.359- 34 2.12 22 2.12 16 2.12 19 2.12 4 2.12 21 2.15 76 0.577 0.238 0.435- 22 2.11 45 2.12 21 2.12 27 2.12 39 2.13 20 2.14 77 0.410 0.071 0.513- 20 2.11 14 2.12 21 2.13 2 2.13 32 2.13 23 2.23 78 0.577 0.238 0.282- 24 2.12 19 2.12 25 2.12 22 2.12 37 2.12 43 2.12 79 0.410 0.405 0.206- 25 2.12 30 2.12 12 2.12 24 2.12 6 2.12 80 0.577 0.571 0.588- 26 2.09 47 2.11 35 2.11 53 2.15 29 2.24 81 0.410 0.405 0.359- 28 2.12 10 2.12 22 2.12 25 2.12 4 2.12 27 2.13 82 0.577 0.571 0.435- 33 2.12 28 2.12 45 2.12 27 2.12 51 2.12 26 2.15 83 0.410 0.405 0.512- 2 2.10 26 2.11 8 2.11 20 2.11 27 2.13 29 2.61 84 0.577 0.571 0.282- 30 2.12 25 2.12 31 2.12 43 2.12 28 2.12 49 2.12 85 0.410 0.738 0.206- 31 2.12 30 2.12 36 2.12 12 2.12 18 2.12 86 0.579 0.905 0.588- 32 2.09 41 2.11 23 2.13 53 2.14 35 2.16 87 0.410 0.738 0.359- 28 2.12 34 2.12 31 2.12 10 2.12 16 2.12 33 2.15 88 0.577 0.905 0.435- 34 2.11 51 2.12 33 2.12 39 2.12 21 2.13 32 2.14 89 0.410 0.738 0.513- 26 2.12 14 2.12 8 2.13 32 2.13 33 2.13 35 2.27 90 0.577 0.905 0.282- 36 2.12 19 2.12 31 2.12 37 2.12 34 2.12 49 2.12 91 0.744 0.071 0.206- 37 2.12 54 2.12 36 2.12 42 2.12 24 2.12 92 0.910 0.238 0.589- 38 2.10 5 2.14 41 2.14 11 2.14 47 2.14 93 0.744 0.071 0.359- 52 2.12 34 2.12 37 2.12 40 2.12 22 2.12 39 2.14 94 0.910 0.238 0.435- 40 2.12 39 2.12 3 2.12 9 2.12 45 2.13 38 2.15 95 0.744 0.071 0.513- 32 2.11 38 2.12 50 2.12 20 2.13 39 2.13 41 2.29 96 0.910 0.238 0.282- 42 2.12 1 2.12 7 2.12 40 2.12 37 2.12 43 2.12 97 0.744 0.405 0.206- 43 2.12 48 2.12 30 2.12 42 2.12 24 2.12 98 0.909 0.572 0.587- 44 2.07 53 2.11 47 2.14 17 2.15 11 2.15 99 0.744 0.405 0.359- 46 2.12 28 2.12 43 2.12 40 2.12 22 2.12 45 2.15 100 0.910 0.571 0.435- 46 2.12 51 2.12 9 2.12 15 2.12 45 2.13 44 2.15 101 0.744 0.405 0.513- 26 2.12 38 2.12 45 2.12 20 2.13 44 2.13 47 2.23 102 0.910 0.571 0.282- 48 2.12 7 2.12 43 2.12 13 2.12 46 2.12 49 2.12 103 0.744 0.738 0.206- 49 2.12 48 2.12 30 2.12 54 2.12 36 2.12 104 0.912 0.904 0.588- 50 2.09 17 2.11 53 2.12 41 2.13 5 2.14 105 0.744 0.738 0.359- 49 2.12 46 2.12 28 2.12 52 2.12 34 2.12 51 2.14 106 0.911 0.905 0.435- 39 2.11 52 2.12 15 2.12 3 2.12 51 2.12 50 2.14 107 0.744 0.738 0.513- 44 2.11 32 2.11 50 2.12 26 2.14 51 2.14 53 2.32 108 0.910 0.905 0.282- 54 2.12 1 2.12 37 2.12 13 2.12 52 2.12 49 2.12 109 0.081 0.075 0.666- 118 1.02 119 1.02 5 1.93 110 0.059 0.406 0.666- 121 0.93 120 0.99 11 1.94 111 0.087 0.742 0.667- 123 0.96 122 1.03 17 1.92 112 0.415 0.094 0.664- 125 0.97 124 1.02 23 1.96 113 0.390 0.420 0.674- 126 0.89 29 1.90 114 0.417 0.746 0.665- 129 0.88 128 1.02 35 1.95 115 0.747 0.063 0.666- 130 0.97 131 1.02 41 1.94 116 0.713 0.392 0.664- 133 0.89 132 1.03 47 1.97 117 0.749 0.721 0.666- 134 0.83 135 0.98 53 1.92 118 0.082 0.173 0.685- 109 1.02 119 0.089 0.979 0.686- 109 1.02 120 0.958 0.402 0.680- 110 0.99 121 0.116 0.474 0.683- 110 0.93 122 0.189 0.731 0.683- 111 1.03 123 0.003 0.724 0.687- 111 0.96 124 0.315 0.093 0.681- 112 1.02 125 0.498 0.131 0.683- 112 0.97 126 0.327 0.357 0.688- 113 0.89 127 0.365 0.532 0.727- 128 0.405 0.850 0.680- 114 1.02 129 0.491 0.699 0.679- 114 0.88 130 0.684 0.999 0.685- 115 0.97 131 0.852 0.067 0.680- 115 1.02 132 0.736 0.288 0.677- 116 1.03 133 0.636 0.436 0.679- 116 0.89 134 0.741 0.787 0.686- 117 0.83 135 0.780 0.632 0.684- 117 0.98 136 0.455 0.972 0.824- 137 0.327 0.637 0.801- 151 1.00 138 0.727 0.620 0.804- 139 0.247 0.586 0.935- 152 0.76 140 0.131 0.539 0.920- 152 0.89 141 0.194 0.639 0.902- 152 0.76 142 0.673 0.398 0.842- 153 0.87 143 0.557 0.441 0.799- 153 0.97 144 0.583 0.302 0.836- 153 0.87 145 0.629 0.432 0.920- 154 0.92 146 0.556 0.310 0.912- 154 0.91 147 0.464 0.443 0.923- 154 0.86 148 0.481 0.472 0.855- 149 1.33 153 1.35 150 1.62 154 1.63 151 1.93 149 0.485 0.620 0.852- 151 1.11 148 1.33 150 0.333 0.506 0.886- 152 1.30 148 1.62 151 0.426 0.644 0.818- 137 1.00 149 1.11 148 1.93 152 0.223 0.563 0.910- 139 0.76 141 0.76 140 0.89 150 1.30 153 0.584 0.397 0.830- 144 0.87 142 0.87 143 0.97 148 1.35 154 0.539 0.408 0.907- 147 0.86 146 0.91 145 0.92 148 1.63 LATTYP: Found a simple tetragonal cell. ALAT = 8.9965200000 C/A-ratio = 3.0815248563 Lattice vectors: A1 = ( 8.9965200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 8.9965200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 27.7230000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2243.8268 direct lattice vectors reciprocal lattice vectors 8.996520000 0.000000000 0.000000000 0.111154091 0.000000000 0.000000000 0.000000000 8.996520000 0.000000000 0.000000000 0.111154091 0.000000000 0.000000000 0.000000000 27.723000000 0.000000000 0.000000000 0.036071132 length of vectors 8.996520000 8.996520000 27.723000000 0.111154091 0.111154091 0.036071132 position of ions in fractional coordinates (direct lattice) 0.077008160 0.071481520 0.282428320 0.244561010 0.239372720 0.512873210 0.076965130 0.071475880 0.436354490 0.243674830 0.238148190 0.358917160 0.078237270 0.071680100 0.596599630 0.243674830 0.238148190 0.205939490 0.077008160 0.404814860 0.282428320 0.243795630 0.569857640 0.513097130 0.077220430 0.404801700 0.436290270 0.243674830 0.571481520 0.358917160 0.077976620 0.404789010 0.596424750 0.243674830 0.571481520 0.205939490 0.077008160 0.738148190 0.282428320 0.243306440 0.903631910 0.512579570 0.077155510 0.738000300 0.436090040 0.243674830 0.904814860 0.358917160 0.076866120 0.739334550 0.597407550 0.243674830 0.904814860 0.205939490 0.410341500 0.071481520 0.282428320 0.575657130 0.237605520 0.512428390 0.409952860 0.071656520 0.436469560 0.577008160 0.238148190 0.358917160 0.412318090 0.071211810 0.593732250 0.577008160 0.238148190 0.205939490 0.410341500 0.404814860 0.282428320 0.575632640 0.570280700 0.512914990 0.409984240 0.404911320 0.435722920 0.577008160 0.571481520 0.358917160 0.415306800 0.389989550 0.606584790 0.577008160 0.571481520 0.205939490 0.410341500 0.738148190 0.282428320 0.578781740 0.904412720 0.512427160 0.410823320 0.737661720 0.436431010 0.577008160 0.904814860 0.358917160 0.410222630 0.735318230 0.595344250 0.577008160 0.904814860 0.205939490 0.743674830 0.071481520 0.282428320 0.910872740 0.237909670 0.512724890 0.744561500 0.070931050 0.436172850 0.910341500 0.238148190 0.358917160 0.744232970 0.069327690 0.595842360 0.910341500 0.238148190 0.205939490 0.743674830 0.404814860 0.282428320 0.910727020 0.573024630 0.512678080 0.743006710 0.404594670 0.436642160 0.910341500 0.571481520 0.358917160 0.741223200 0.405094400 0.593620170 0.910341500 0.571481520 0.205939490 0.743674830 0.738148190 0.282428320 0.910984750 0.904352620 0.512454310 0.743803370 0.738005300 0.436087600 0.910341500 0.904814860 0.358917160 0.746027510 0.737647060 0.596885730 0.910341500 0.904814860 0.205939490 0.077008160 0.071481520 0.205939490 0.244398830 0.239837130 0.588193360 0.077008160 0.071481520 0.358917160 0.243539730 0.238111320 0.435315820 0.077566510 0.071444600 0.513467190 0.243674830 0.238148190 0.282428320 0.077008160 0.404814860 0.205939490 0.241879900 0.572535380 0.587860600 0.077008160 0.404814860 0.358917160 0.243616440 0.571410600 0.435333340 0.076852200 0.404786390 0.513375580 0.243674830 0.571481520 0.282428320 0.077008160 0.738148190 0.205939490 0.244610610 0.904309430 0.588386730 0.077008160 0.738148190 0.358917160 0.243727220 0.904574170 0.435283780 0.077248590 0.737825150 0.513196540 0.243674830 0.904814860 0.282428320 0.410341500 0.071481520 0.205939490 0.576638280 0.234834450 0.586802100 0.410341500 0.071481520 0.358917160 0.577002800 0.237924150 0.435145210 0.410293820 0.070552950 0.513146360 0.577008160 0.238148190 0.282428320 0.410341500 0.404814860 0.205939490 0.576721640 0.571057930 0.588259330 0.410341500 0.404814860 0.358917160 0.577022860 0.571322070 0.435271060 0.410221110 0.404504330 0.512467450 0.577008160 0.571481520 0.282428320 0.410341500 0.738148190 0.205939490 0.579200320 0.904977630 0.587716330 0.410341500 0.738148190 0.358917160 0.577182710 0.904618320 0.435197390 0.410428630 0.737821350 0.513337480 0.577008160 0.904814860 0.282428320 0.743674830 0.071481520 0.205939490 0.910229140 0.238012490 0.588612360 0.743674830 0.071481520 0.358917160 0.910429020 0.238000100 0.435297430 0.744213820 0.071220170 0.513172830 0.910341500 0.238148190 0.282428320 0.743674830 0.404814860 0.205939490 0.909166160 0.572031230 0.587319600 0.743674830 0.404814860 0.358917160 0.910431270 0.571337060 0.435244640 0.743677290 0.404579710 0.513268130 0.910341500 0.571481520 0.282428320 0.743674830 0.738148190 0.205939490 0.911684630 0.903588800 0.587725580 0.743674830 0.738148190 0.358917160 0.910602550 0.904562810 0.435240310 0.743869910 0.737744960 0.513197060 0.910341500 0.904814860 0.282428320 0.081208890 0.075208190 0.666076420 0.059007410 0.405580100 0.666109380 0.086892080 0.742109990 0.666735880 0.415486690 0.094461490 0.663981010 0.389855120 0.420380330 0.673923440 0.416827520 0.745947720 0.665388980 0.747342000 0.063362870 0.665953430 0.712802850 0.392025640 0.663927820 0.749202540 0.721436080 0.665812220 0.081603780 0.173256530 0.684877170 0.088990330 0.979223510 0.685825670 0.957836080 0.402093860 0.680236750 0.116161730 0.473568220 0.683450280 0.189488730 0.731102830 0.682515810 0.003461110 0.723911770 0.687261020 0.314743110 0.092547150 0.680586620 0.497514410 0.131497090 0.683058600 0.327195700 0.356785440 0.687910590 0.364550950 0.531716420 0.727225050 0.404835180 0.849862910 0.679564900 0.490565070 0.699486480 0.679421390 0.683777910 0.999027200 0.684699380 0.851625450 0.067415580 0.680391420 0.736161520 0.288043850 0.677212940 0.636142740 0.436094810 0.678708020 0.741041580 0.787495490 0.686448650 0.779526290 0.632016050 0.683513650 0.455271310 0.971854070 0.824272560 0.326655310 0.636817770 0.801327710 0.726917160 0.620235160 0.804006680 0.247356590 0.586255840 0.935483240 0.130855510 0.539056190 0.920010060 0.193816510 0.638672340 0.902405700 0.673472100 0.398487670 0.842409240 0.557001560 0.440870530 0.799240220 0.582805710 0.302112420 0.836188440 0.629498650 0.432321170 0.920413430 0.556255210 0.309835350 0.912446660 0.464440110 0.442629140 0.923008580 0.481301050 0.472138190 0.855357760 0.484768040 0.619862510 0.852082500 0.332561150 0.506156110 0.886288030 0.425642510 0.644006230 0.817868610 0.222709480 0.562936850 0.910393860 0.584493090 0.396754160 0.829821470 0.539120090 0.408388030 0.907046400 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 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 131 131 132 132 133 133 134 134 135 135 136 136 137 137 138 138 139 139 140 140 141 141 142 142 143 143 144 144 145 145 146 146 147 147 148 148 149 149 150 150 151 151 152 152 153 153 154 154 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.055577045 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.055577045 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.036071132 0.000000000 0.000000000 1.000000000 Length of vectors 0.055577045 0.055577045 0.036071132 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.500000 0.500000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.055577 0.000000 0.000000 1.000000 0.000000 0.055577 0.000000 1.000000 0.055577 0.055577 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 615 number of dos NEDOS = 301 number of ions NIONS = 154 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 322560 max r-space proj IRMAX = 2747 max aug-charges IRDMAX= 5780 dimension x,y,z NGX = 48 NGY = 48 NGZ = 140 dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 280 support grid NGXF= 96 NGYF= 96 NGZF= 280 ions per type = 54 63 30 1 2 4 NGX,Y,Z is equivalent to a cutoff of 8.87, 8.87, 8.40 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.74, 17.74, 16.79 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 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. 14.67 14.67 45.21*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T 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 = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 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 = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 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= -0.185E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 47.88 14.00 1.00 28.09 16.00 12.01 Ionic Valenz ZVAL = 12.00 5.00 1.00 4.00 6.00 4.00 Atomic Wigner-Seitz radii RWIGS = 1.45 0.75 0.32 1.11 0.73 0.77 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 1.00 NELECT = 1025.0000 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 ISMEAR = 1; 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 = 0.41E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 14.57 98.33 Fermi-wavevector in a.u.,A,eV,Ry = 1.260820 2.382604 21.628726 1.589667 Thomas-Fermi vector in A = 2.394310 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 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= F 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 LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser 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 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 -------------------------------------------------------------------------------------------------------- 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 102 real space projection 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) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2243.83 direct lattice vectors reciprocal lattice vectors 8.996520000 0.000000000 0.000000000 0.111154091 0.000000000 0.000000000 0.000000000 8.996520000 0.000000000 0.000000000 0.111154091 0.000000000 0.000000000 0.000000000 27.723000000 0.000000000 0.000000000 0.036071132 length of vectors 8.996520000 8.996520000 27.723000000 0.111154091 0.111154091 0.036071132 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.05557705 0.00000000 0.00000000 0.250 0.00000000 0.05557705 0.00000000 0.250 0.05557705 0.05557705 0.00000000 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.50000000 0.50000000 0.00000000 0.250 position of ions in fractional coordinates (direct lattice) 0.07700816 0.07148152 0.28242832 0.24456101 0.23937272 0.51287321 0.07696513 0.07147588 0.43635449 0.24367483 0.23814819 0.35891716 0.07823727 0.07168010 0.59659963 0.24367483 0.23814819 0.20593949 0.07700816 0.40481486 0.28242832 0.24379563 0.56985764 0.51309713 0.07722043 0.40480170 0.43629027 0.24367483 0.57148152 0.35891716 0.07797662 0.40478901 0.59642475 0.24367483 0.57148152 0.20593949 0.07700816 0.73814819 0.28242832 0.24330644 0.90363191 0.51257957 0.07715551 0.73800030 0.43609004 0.24367483 0.90481486 0.35891716 0.07686612 0.73933455 0.59740755 0.24367483 0.90481486 0.20593949 0.41034150 0.07148152 0.28242832 0.57565713 0.23760552 0.51242839 0.40995286 0.07165652 0.43646956 0.57700816 0.23814819 0.35891716 0.41231809 0.07121181 0.59373225 0.57700816 0.23814819 0.20593949 0.41034150 0.40481486 0.28242832 0.57563264 0.57028070 0.51291499 0.40998424 0.40491132 0.43572292 0.57700816 0.57148152 0.35891716 0.41530680 0.38998955 0.60658479 0.57700816 0.57148152 0.20593949 0.41034150 0.73814819 0.28242832 0.57878174 0.90441272 0.51242716 0.41082332 0.73766172 0.43643101 0.57700816 0.90481486 0.35891716 0.41022263 0.73531823 0.59534425 0.57700816 0.90481486 0.20593949 0.74367483 0.07148152 0.28242832 0.91087274 0.23790967 0.51272489 0.74456150 0.07093105 0.43617285 0.91034150 0.23814819 0.35891716 0.74423297 0.06932769 0.59584236 0.91034150 0.23814819 0.20593949 0.74367483 0.40481486 0.28242832 0.91072702 0.57302463 0.51267808 0.74300671 0.40459467 0.43664216 0.91034150 0.57148152 0.35891716 0.74122320 0.40509440 0.59362017 0.91034150 0.57148152 0.20593949 0.74367483 0.73814819 0.28242832 0.91098475 0.90435262 0.51245431 0.74380337 0.73800530 0.43608760 0.91034150 0.90481486 0.35891716 0.74602751 0.73764706 0.59688573 0.91034150 0.90481486 0.20593949 0.07700816 0.07148152 0.20593949 0.24439883 0.23983713 0.58819336 0.07700816 0.07148152 0.35891716 0.24353973 0.23811132 0.43531582 0.07756651 0.07144460 0.51346719 0.24367483 0.23814819 0.28242832 0.07700816 0.40481486 0.20593949 0.24187990 0.57253538 0.58786060 0.07700816 0.40481486 0.35891716 0.24361644 0.57141060 0.43533334 0.07685220 0.40478639 0.51337558 0.24367483 0.57148152 0.28242832 0.07700816 0.73814819 0.20593949 0.24461061 0.90430943 0.58838673 0.07700816 0.73814819 0.35891716 0.24372722 0.90457417 0.43528378 0.07724859 0.73782515 0.51319654 0.24367483 0.90481486 0.28242832 0.41034150 0.07148152 0.20593949 0.57663828 0.23483445 0.58680210 0.41034150 0.07148152 0.35891716 0.57700280 0.23792415 0.43514521 0.41029382 0.07055295 0.51314636 0.57700816 0.23814819 0.28242832 0.41034150 0.40481486 0.20593949 0.57672164 0.57105793 0.58825933 0.41034150 0.40481486 0.35891716 0.57702286 0.57132207 0.43527106 0.41022111 0.40450433 0.51246745 0.57700816 0.57148152 0.28242832 0.41034150 0.73814819 0.20593949 0.57920032 0.90497763 0.58771633 0.41034150 0.73814819 0.35891716 0.57718271 0.90461832 0.43519739 0.41042863 0.73782135 0.51333748 0.57700816 0.90481486 0.28242832 0.74367483 0.07148152 0.20593949 0.91022914 0.23801249 0.58861236 0.74367483 0.07148152 0.35891716 0.91042902 0.23800010 0.43529743 0.74421382 0.07122017 0.51317283 0.91034150 0.23814819 0.28242832 0.74367483 0.40481486 0.20593949 0.90916616 0.57203123 0.58731960 0.74367483 0.40481486 0.35891716 0.91043127 0.57133706 0.43524464 0.74367729 0.40457971 0.51326813 0.91034150 0.57148152 0.28242832 0.74367483 0.73814819 0.20593949 0.91168463 0.90358880 0.58772558 0.74367483 0.73814819 0.35891716 0.91060255 0.90456281 0.43524031 0.74386991 0.73774496 0.51319706 0.91034150 0.90481486 0.28242832 0.08120889 0.07520819 0.66607642 0.05900741 0.40558010 0.66610938 0.08689208 0.74210999 0.66673588 0.41548669 0.09446149 0.66398101 0.38985512 0.42038033 0.67392344 0.41682752 0.74594772 0.66538898 0.74734200 0.06336287 0.66595343 0.71280285 0.39202564 0.66392782 0.74920254 0.72143608 0.66581222 0.08160378 0.17325653 0.68487717 0.08899033 0.97922351 0.68582567 0.95783608 0.40209386 0.68023675 0.11616173 0.47356822 0.68345028 0.18948873 0.73110283 0.68251581 0.00346111 0.72391177 0.68726102 0.31474311 0.09254715 0.68058662 0.49751441 0.13149709 0.68305860 0.32719570 0.35678544 0.68791059 0.36455095 0.53171642 0.72722505 0.40483518 0.84986291 0.67956490 0.49056507 0.69948648 0.67942139 0.68377791 0.99902720 0.68469938 0.85162545 0.06741558 0.68039142 0.73616152 0.28804385 0.67721294 0.63614274 0.43609481 0.67870802 0.74104158 0.78749549 0.68644865 0.77952629 0.63201605 0.68351365 0.45527131 0.97185407 0.82427256 0.32665531 0.63681777 0.80132771 0.72691716 0.62023516 0.80400668 0.24735659 0.58625584 0.93548324 0.13085551 0.53905619 0.92001006 0.19381651 0.63867234 0.90240570 0.67347210 0.39848767 0.84240924 0.55700156 0.44087053 0.79924022 0.58280571 0.30211242 0.83618844 0.62949865 0.43232117 0.92041343 0.55625521 0.30983535 0.91244666 0.46444011 0.44262914 0.92300858 0.48130105 0.47213819 0.85535776 0.48476804 0.61986251 0.85208250 0.33256115 0.50615611 0.88628803 0.42564251 0.64400623 0.81786861 0.22270948 0.56293685 0.91039386 0.58449309 0.39675416 0.82982147 0.53912009 0.40838803 0.90704640 position of ions in cartesian coordinates (Angst): 0.69280545 0.64308492 7.82976032 2.20019802 2.15352146 14.21838400 0.69241833 0.64303418 12.09705553 2.19222548 2.14250495 9.95026043 0.70386316 0.64487145 16.53953154 2.19222548 2.14250495 5.70926048 0.69280545 3.64192498 7.82976032 2.19331226 5.12673566 14.22459173 0.69471514 3.64180659 12.09527516 2.19222548 5.14134492 9.95026043 0.70151822 3.64169242 16.53468334 2.19222548 5.14134492 5.70926048 0.69280545 6.64076495 7.82976032 2.18891125 8.12954255 14.21024342 0.69413109 6.63943446 12.08972418 2.19222548 8.14018498 9.95026043 0.69152759 6.65143807 16.56192951 2.19222548 8.14018498 5.70926048 3.69164551 0.64308492 7.82976032 5.17891088 2.13762281 14.20605226 3.68814910 0.64465932 12.10024561 5.19106545 2.14250495 9.95026043 3.70942794 0.64065847 16.46003917 5.19106545 2.14250495 5.70926048 3.69164551 3.64192498 7.82976032 5.17869056 5.13054172 14.21954227 3.68843141 3.64279279 12.07954651 5.19106545 5.14134492 9.95026043 3.73631593 3.50854879 16.81635013 5.19106545 5.14134492 5.70926048 3.69164551 6.64076495 7.82976032 5.20702150 8.13656712 14.20601816 3.69598021 6.63638842 12.09917689 5.19106545 8.14018498 9.95026043 3.69057610 6.61530516 16.50472864 5.19106545 8.14018498 5.70926048 6.69048548 0.64308492 7.82976032 8.19468482 2.14035910 14.21427213 6.69846243 0.63813261 12.09201992 8.18990551 2.14250495 9.95026043 6.69550680 0.62370795 16.51853775 8.18990551 2.14250495 5.70926048 6.69048548 3.64192498 7.82976032 8.19337385 5.15522754 14.21297441 6.68447473 3.63994404 12.10503060 8.18990551 5.14134492 9.95026043 6.66842934 3.64443987 16.45693197 8.18990551 5.14134492 5.70926048 6.69048548 6.64076495 7.82976032 8.19569252 8.13602643 14.20677084 6.69164189 6.63947944 12.08965653 8.18990551 8.14018498 9.95026043 6.71165141 6.63625653 16.54746309 8.18990551 8.14018498 5.70926048 0.69280545 0.64308492 5.70926048 2.19873896 2.15769954 16.30648452 0.69280545 0.64308492 9.95026043 2.19101005 2.14217325 12.06826048 0.69782866 0.64275277 14.23485091 2.19222548 2.14250495 7.82976032 0.69280545 3.64192498 5.70926048 2.17607736 5.15082600 16.29725941 0.69280545 3.64192498 9.95026043 2.19170017 5.14070689 12.06874618 0.69140235 3.64166885 14.23231120 2.19222548 5.14134492 7.82976032 0.69280545 6.64076495 5.70926048 2.20064425 8.13563787 16.31184532 0.69280545 6.64076495 9.95026043 2.19269681 8.13801961 12.06737223 0.69496848 6.63785872 14.22734768 2.19222548 8.14018498 7.82976032 3.69164551 0.64308492 5.70926048 5.18773782 2.11269283 16.26791462 3.69164551 0.64308492 9.95026043 5.19101723 2.14048937 12.06353066 3.69121656 0.63473103 14.22595654 5.19106545 2.14250495 7.82976032 3.69164551 3.64192498 5.70926048 5.18848777 5.13753409 16.30831341 3.69164551 3.64192498 9.95026043 5.19119770 5.13991043 12.06701960 3.69056242 3.63913129 14.20713512 5.19106545 5.14134492 7.82976032 3.69164551 6.64076495 5.70926048 5.21078726 8.14164935 16.29325982 3.69164551 6.64076495 9.95026043 5.19263579 8.13841681 12.06497724 3.69242938 6.63782453 14.23125496 5.19106545 8.14018498 7.82976032 6.69048548 0.64308492 5.70926048 8.18889466 2.14128413 16.31810046 6.69048548 0.64308492 9.95026043 8.19069289 2.14117266 12.06775065 6.69533452 0.64073368 14.22669037 8.18990551 2.14250495 7.82976032 6.69048548 3.64192498 5.70926048 8.17933154 5.14629040 16.28226127 6.69048548 3.64192498 9.95026043 8.19071313 5.14004529 12.06628715 6.69050761 3.63980945 14.22933237 8.18990551 5.14134492 7.82976032 6.69048548 6.64076495 5.70926048 8.20198901 8.12915471 16.29351625 6.69048548 6.64076495 9.95026043 8.19225405 8.13791741 12.06616711 6.69224052 6.63713729 14.22736209 8.18990551 8.14018498 7.82976032 0.73059740 0.67661199 18.46563659 0.53086134 3.64880948 18.46655034 0.78172634 6.67640737 18.48391880 3.73793432 0.84982468 18.40754554 3.50733938 3.78196005 18.68317953 3.74999712 6.71093358 18.44657869 6.72347725 0.57004533 18.46222694 6.41274510 3.52686651 18.40607095 6.74021564 6.49041412 18.45831218 0.73415004 1.55870584 18.98684978 0.80060328 8.80960389 19.01314505 8.61719145 3.61744545 18.85820342 1.04505133 4.26046596 18.94729211 1.70473915 6.57738123 18.92138580 0.03113795 6.51268672 19.05293726 2.83159268 0.83260229 18.86790287 4.47589834 1.18301620 18.93643357 2.94362266 3.20982735 19.07094529 3.27968991 4.78359741 20.16086006 3.64210779 7.64580867 18.83957772 4.41337846 6.29294411 18.83559919 6.15162164 8.98776819 18.98192091 7.66166539 0.60650561 18.86249134 6.62289184 2.59139226 18.77437434 5.72307088 3.92333568 18.81582244 6.66679540 7.08471893 19.03041592 7.01302386 5.68594503 18.94904892 4.09585745 8.74330458 22.85130818 2.93876103 5.72914380 22.21520810 6.53972477 5.57995802 22.28947719 2.22534851 5.27426239 25.93440186 1.17724421 4.84962979 25.50543889 1.74367411 5.74582848 25.01739322 6.05890522 3.58500229 23.35411136 5.01107567 3.96630054 22.15733662 5.24322323 2.71796043 23.18165212 5.66329719 3.88938605 25.51662152 5.00436112 2.78743992 25.29575876 4.17834474 3.98212191 25.58856686 4.33003452 4.24760067 23.71308318 4.36122537 5.57660547 23.62228315 2.99189304 4.55364357 24.57056306 3.82930135 5.79381493 22.67377148 2.00361029 5.06447263 25.23884898 5.25840377 3.56940674 23.00514061 4.85020467 3.67407108 25.14604735 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40819 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40762 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40762 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40784 maximum and minimum number of plane-waves per node : 40819 40762 maximum number of plane-waves: 40819 maximum index in each direction: IXMAX= 14 IYMAX= 14 IZMAX= 45 IXMIN= -15 IYMIN= -15 IZMIN= -45 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 60 to avoid them WARNING: aliasing errors must be expected set NGY to 60 to avoid them WARNING: aliasing errors must be expected set NGZ to 192 to avoid them 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 742432. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 32974. kBytes fftplans : 30336. kBytes grid : 89075. kBytes one-center: 2395. kBytes wavefun : 557652. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 29 NGY = 29 NGZ = 91 (NGX = 96 NGY = 96 NGZ =280) gives a total of 76531 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 1025.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2631 Maximum index for augmentation-charges 1814 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.135 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.1497970E+05 (-0.4450100E+05) number of electron 1025.0000000 magnetization augmentation part 1025.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2759.81566181 Ewald energy TEWEN = 464847.11050133 -Hartree energ DENC = -560743.17039347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 4804.08010767 PAW double counting = 82476.61415358 -81482.61018823 entropy T*S EENTRO = 0.00540153 eigenvalues EBANDS = -2030.59977668 atomic energy EATOM = 104348.45207405 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 14979.69754159 eV energy without entropy = 14979.69214006 energy(sigma->0) = 14979.69574108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 4920 total energy-change (2. order) :-0.1331885E+05 (-0.1282937E+05) number of electron 1025.0000000 magnetization augmentation part 1025.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2759.81566181 Ewald energy TEWEN = 464847.11050133 -Hartree energ DENC = -560743.17039347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 4804.08010767 PAW double counting = 82476.61415358 -81482.61018823 entropy T*S EENTRO = 0.00275699 eigenvalues EBANDS = -15349.44297531 atomic energy EATOM = 104348.45207405 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1660.85169841 eV energy without entropy = 1660.84894142 energy(sigma->0) = 1660.85077942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) ---------------------------------------