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 2024.05.19 23:40:38 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 = 183 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 0.73 1.11 0.75 0.77 0.32 NPAR = 3 POTCAR: PAW_PBE Zr_sv 04Jan2005 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Zr_sv 04Jan2005 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 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 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 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 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 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 Optimization of the real space projectors (new method) maximal supplied QI-value = 15.12 optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry Optimized for a Real-space Cutoff 1.60 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.129 12.107 0.22E-04 0.16E-04 0.41E-07 0 10 10.129 9.948 0.28E-04 0.32E-04 0.88E-07 1 9 10.129 3.563 0.30E-04 0.37E-04 0.43E-07 1 9 10.129 4.524 0.45E-03 0.38E-03 0.34E-06 2 9 10.129 87.261 0.10E-03 0.10E-03 0.15E-06 2 9 10.129 70.950 0.99E-04 0.10E-03 0.15E-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 = 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 = 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 = 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 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 PAW_PBE Zr_sv 04Jan2005 : energy of atom 1 EATOM=-1284.2219 kinetic energy error for atom= 0.0075 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 3 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE C 08Apr2002 : energy of atom 5 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 6 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (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 0.170 0.115 0.358- 33 1.93 72 1.95 45 1.98 44 2.07 24 3.14 5 3.27 8 3.29 2 0.585 0.424 0.144- 71 2.00 34 2.02 46 2.04 97 2.05 43 2.13 23 3.20 6 3.32 7 3.36 3 0.386 0.124 0.362- 35 2.08 53 2.08 47 2.17 70 2.17 41 2.18 42 2.23 80 2.27 28 3.35 6 3.39 22 3.40 5 3.42 20 3.45 4 0.365 0.414 0.139- 54 2.07 36 2.10 42 2.16 69 2.18 48 2.18 41 2.25 79 2.26 27 3.33 5 3.37 21 3.41 6 3.46 19 3.46 5 0.274 0.166 0.144- 37 2.06 49 2.11 45 2.11 41 2.13 36 2.16 80 2.22 44 2.24 1 3.27 4 3.37 20 3.39 16 3.40 8 3.40 3 3.42 6 0.478 0.372 0.358- 50 2.08 38 2.09 46 2.11 42 2.17 35 2.17 43 2.19 79 2.24 2 3.32 15 3.38 3 3.39 19 3.43 7 3.43 4 3.46 7 0.503 0.164 0.139- 43 2.06 51 2.10 39 2.10 78 2.17 34 2.21 47 2.27 42 2.36 18 3.15 2 3.36 14 3.38 6 3.43 8 0.248 0.372 0.360- 44 2.09 52 2.10 40 2.12 77 2.15 48 2.24 33 2.26 41 2.30 17 3.14 1 3.29 13 3.40 5 3.40 9 0.170 0.115 0.857- 49 1.93 88 1.95 61 1.98 60 2.07 32 3.14 13 3.27 16 3.29 10 0.585 0.423 0.641- 87 1.99 50 2.01 62 2.05 98 2.06 59 2.13 31 3.20 14 3.33 15 3.35 11 0.386 0.124 0.862- 37 2.08 51 2.08 63 2.17 86 2.17 57 2.18 58 2.23 96 2.27 20 3.35 30 3.40 14 3.40 13 3.42 28 3.46 12 0.365 0.414 0.640- 38 2.06 52 2.10 58 2.16 85 2.18 64 2.18 57 2.25 95 2.27 19 3.33 13 3.37 29 3.41 27 3.46 14 3.47 13 0.274 0.166 0.645- 53 2.06 33 2.11 61 2.11 57 2.13 52 2.16 96 2.22 60 2.24 9 3.27 12 3.37 28 3.39 8 3.40 16 3.40 11 3.42 14 0.479 0.372 0.858- 34 2.08 54 2.10 62 2.11 58 2.17 51 2.17 59 2.20 95 2.24 10 3.33 7 3.38 11 3.40 15 3.43 27 3.43 12 3.47 15 0.503 0.165 0.639- 59 2.06 55 2.10 35 2.10 94 2.18 50 2.21 63 2.26 58 2.35 26 3.15 10 3.35 6 3.38 14 3.43 16 0.248 0.372 0.860- 60 2.09 36 2.10 56 2.12 93 2.15 64 2.24 49 2.26 57 2.30 25 3.14 9 3.29 5 3.40 13 3.40 17 0.170 0.614 0.358- 65 1.93 40 1.95 77 1.98 76 2.07 8 3.14 21 3.27 24 3.29 18 0.580 0.919 0.146- 66 1.93 39 1.93 78 1.98 75 2.08 7 3.15 22 3.27 23 3.29 19 0.385 0.622 0.364- 85 2.07 67 2.08 38 2.17 79 2.18 73 2.20 74 2.23 48 2.25 12 3.33 22 3.37 21 3.42 6 3.43 4 3.46 20 0.364 0.915 0.140- 86 2.06 68 2.10 80 2.16 74 2.17 37 2.17 73 2.25 47 2.26 11 3.35 21 3.37 5 3.39 22 3.43 3 3.45 21 0.274 0.666 0.145- 69 2.06 77 2.11 81 2.11 73 2.12 68 2.16 48 2.23 76 2.24 17 3.27 20 3.37 24 3.40 32 3.41 4 3.41 19 3.42 22 0.475 0.871 0.359- 70 2.06 82 2.11 78 2.12 74 2.14 67 2.15 75 2.22 47 2.23 18 3.27 19 3.37 3 3.40 23 3.42 20 3.43 31 3.43 23 0.501 0.662 0.144- 71 2.04 75 2.10 83 2.12 46 2.17 79 2.20 66 2.26 74 2.34 2 3.20 18 3.29 22 3.42 30 3.43 24 0.248 0.872 0.361- 76 2.09 84 2.10 72 2.12 45 2.15 80 2.24 65 2.26 73 2.30 1 3.14 17 3.29 21 3.40 29 3.41 25 0.170 0.614 0.858- 81 1.93 56 1.95 93 1.98 92 2.07 16 3.14 29 3.27 32 3.29 26 0.580 0.920 0.646- 55 1.93 82 1.93 94 1.98 91 2.08 15 3.15 30 3.27 31 3.30 27 0.386 0.622 0.864- 69 2.07 83 2.08 54 2.17 95 2.18 89 2.20 90 2.23 64 2.25 4 3.33 30 3.37 29 3.42 14 3.43 12 3.46 28 0.364 0.915 0.640- 70 2.07 84 2.10 96 2.16 90 2.17 53 2.17 89 2.25 63 2.26 3 3.35 29 3.37 13 3.39 30 3.43 11 3.46 29 0.274 0.666 0.645- 85 2.06 93 2.11 65 2.11 89 2.12 84 2.16 64 2.23 92 2.24 25 3.27 28 3.37 32 3.40 24 3.41 12 3.41 27 3.42 30 0.475 0.871 0.859- 86 2.07 66 2.11 94 2.12 90 2.14 83 2.16 91 2.22 63 2.23 26 3.27 27 3.37 11 3.40 31 3.42 28 3.43 23 3.43 31 0.501 0.662 0.644- 87 2.04 91 2.10 67 2.12 62 2.17 95 2.19 82 2.25 90 2.34 10 3.20 26 3.30 30 3.42 22 3.43 32 0.248 0.872 0.861- 92 2.09 68 2.10 88 2.12 61 2.15 96 2.24 81 2.26 89 2.30 9 3.14 25 3.29 29 3.40 21 3.41 33 0.222 0.181 0.476- 1 1.93 13 2.11 8 2.26 34 0.532 0.347 0.022- 2 2.02 14 2.08 7 2.21 35 0.454 0.185 0.464- 3 2.08 15 2.10 6 2.17 36 0.295 0.353 0.037- 16 2.10 4 2.10 5 2.16 37 0.339 0.103 0.036- 5 2.06 11 2.08 20 2.17 38 0.411 0.436 0.467- 12 2.06 6 2.09 19 2.17 39 0.575 0.092 0.052- 18 1.93 7 2.10 40 0.173 0.437 0.446- 17 1.95 8 2.12 41 0.321 0.260 0.280- 5 2.13 3 2.18 4 2.25 8 2.30 42 0.429 0.278 0.222- 4 2.16 6 2.17 3 2.23 7 2.36 43 0.543 0.268 0.265- 7 2.06 2 2.13 6 2.19 44 0.205 0.269 0.233- 1 2.07 8 2.09 5 2.24 45 0.213 0.032 0.228- 1 1.98 5 2.11 24 2.15 46 0.540 0.506 0.279- 2 2.04 6 2.11 23 2.17 47 0.433 0.028 0.223- 3 2.17 22 2.23 20 2.26 7 2.27 48 0.317 0.508 0.279- 4 2.18 21 2.23 8 2.24 19 2.25 49 0.222 0.181 0.976- 9 1.93 5 2.11 16 2.26 50 0.531 0.347 0.522- 10 2.01 6 2.08 15 2.21 51 0.455 0.185 0.964- 11 2.08 7 2.10 14 2.17 52 0.295 0.353 0.537- 12 2.10 8 2.10 13 2.16 53 0.339 0.103 0.536- 13 2.06 3 2.08 28 2.17 54 0.412 0.436 0.967- 4 2.07 14 2.10 27 2.17 55 0.573 0.092 0.550- 26 1.93 15 2.10 56 0.173 0.437 0.946- 25 1.95 16 2.12 57 0.321 0.260 0.780- 13 2.13 11 2.18 12 2.25 16 2.30 58 0.429 0.278 0.723- 12 2.16 14 2.17 11 2.23 15 2.35 59 0.544 0.268 0.764- 15 2.06 10 2.13 14 2.20 60 0.205 0.269 0.733- 9 2.07 16 2.09 13 2.24 61 0.213 0.032 0.728- 9 1.98 13 2.11 32 2.15 62 0.541 0.506 0.778- 10 2.05 14 2.11 31 2.17 63 0.433 0.029 0.723- 11 2.17 30 2.23 28 2.26 15 2.26 64 0.318 0.508 0.780- 12 2.18 29 2.23 16 2.24 27 2.25 65 0.222 0.681 0.476- 17 1.93 29 2.11 24 2.26 66 0.526 0.854 0.030- 18 1.93 30 2.11 23 2.26 67 0.453 0.686 0.467- 19 2.08 31 2.12 22 2.15 68 0.295 0.853 0.037- 20 2.10 32 2.10 21 2.16 69 0.339 0.602 0.037- 21 2.06 27 2.07 4 2.18 70 0.410 0.937 0.467- 22 2.06 28 2.07 3 2.17 71 0.571 0.603 0.052- 2 2.00 23 2.04 72 0.173 0.937 0.446- 1 1.95 24 2.12 73 0.320 0.760 0.280- 21 2.12 19 2.20 20 2.25 24 2.30 74 0.428 0.778 0.224- 22 2.14 20 2.17 19 2.23 23 2.34 75 0.544 0.766 0.272- 18 2.08 23 2.10 22 2.22 76 0.204 0.769 0.234- 17 2.07 24 2.09 21 2.24 77 0.213 0.532 0.228- 17 1.98 21 2.11 8 2.15 78 0.538 0.004 0.276- 18 1.98 22 2.12 7 2.17 79 0.433 0.528 0.224- 19 2.18 23 2.20 6 2.24 4 2.26 80 0.317 0.009 0.279- 20 2.16 5 2.22 24 2.24 3 2.27 81 0.221 0.682 0.977- 25 1.93 21 2.11 32 2.26 82 0.527 0.853 0.530- 26 1.93 22 2.11 31 2.25 83 0.453 0.686 0.967- 27 2.08 23 2.12 30 2.16 84 0.295 0.853 0.537- 28 2.10 24 2.10 29 2.16 85 0.339 0.602 0.537- 29 2.06 19 2.07 12 2.18 86 0.410 0.937 0.967- 20 2.06 30 2.07 11 2.17 87 0.570 0.601 0.549- 10 1.99 31 2.04 88 0.173 0.938 0.946- 9 1.95 32 2.12 89 0.320 0.760 0.781- 29 2.12 27 2.20 28 2.25 32 2.30 90 0.428 0.778 0.724- 30 2.14 28 2.17 27 2.23 31 2.34 91 0.544 0.767 0.772- 26 2.08 31 2.10 30 2.22 92 0.204 0.769 0.734- 25 2.07 32 2.09 29 2.24 93 0.213 0.532 0.728- 25 1.98 29 2.11 16 2.15 94 0.538 0.005 0.776- 26 1.98 30 2.12 15 2.18 95 0.433 0.528 0.724- 27 2.18 31 2.19 14 2.24 12 2.27 96 0.317 0.009 0.779- 28 2.16 13 2.22 32 2.24 11 2.27 97 0.671 0.394 0.160- 121 1.05 2 2.05 98 0.672 0.398 0.633- 122 1.25 10 2.06 99 0.847 0.412 0.613- 102 1.79 101 1.79 103 1.86 100 2.03 100 0.841 0.375 0.424- 105 1.42 104 1.42 99 2.03 101 0.809 0.310 0.741- 106 1.04 107 1.04 108 1.07 99 1.79 102 0.920 0.375 0.650- 111 1.06 110 1.06 109 1.08 99 1.79 103 0.832 0.584 0.616- 114 1.08 113 1.09 112 1.09 99 1.86 104 0.861 0.466 0.316- 117 1.07 116 1.08 115 1.11 100 1.42 105 0.837 0.247 0.400- 118 1.07 119 1.08 120 1.10 100 1.42 106 0.765 0.311 0.723- 101 1.04 107 0.822 0.216 0.744- 101 1.04 108 0.813 0.332 0.838- 101 1.07 109 0.929 0.274 0.657- 102 1.08 110 0.945 0.431 0.577- 102 1.06 111 0.931 0.401 0.742- 102 1.06 112 0.830 0.605 0.717- 103 1.09 113 0.863 0.648 0.564- 103 1.09 114 0.790 0.608 0.571- 103 1.08 115 0.903 0.441 0.275- 104 1.11 116 0.830 0.479 0.238- 104 1.08 117 0.866 0.557 0.348- 104 1.07 118 0.824 0.189 0.491- 105 1.07 119 0.805 0.239 0.328- 105 1.08 120 0.877 0.209 0.364- 105 1.10 121 0.702 0.332 0.131- 97 1.05 122 0.694 0.400 0.523- 98 1.25 LATTYP: Found a simple monoclinic cell. ALAT = 10.2504199986 B/A-ratio = 2.2886886589 C/A-ratio = 1.0319655196 COS(beta) = -0.1603067240 Lattice vectors: A1 = ( 0.0000000000, 1.6432112500, 10.1178538700) A2 = ( -23.4600200000, 0.0000000000, 0.0000000000) A3 = ( 0.0000000000, -10.5780800000, 0.0000000000) 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 monoclinic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 4 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 monoclinic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 4 trial point group operations. The dynamic 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 : 2510.8665 direct lattice vectors reciprocal lattice vectors 23.460020000 0.000000000 0.000000000 0.042625710 0.000000000 0.000000000 0.000000000 10.578080000 0.000000000 0.000000000 0.094535114 -0.015353173 0.000000000 1.643211250 10.117853870 0.000000000 0.000000000 0.098835189 length of vectors 23.460020000 10.578080000 10.250419999 0.042625710 0.095773732 0.098835189 position of ions in fractional coordinates (direct lattice) 0.169971090 0.114727840 0.357704480 0.585111450 0.423929890 0.143887150 0.385927200 0.123589760 0.361779040 0.364677590 0.414228040 0.139170490 0.274283780 0.166197080 0.144424140 0.477852580 0.371721020 0.357752500 0.503084740 0.164132980 0.138944300 0.248210490 0.372438870 0.360497650 0.169908400 0.114833760 0.857324990 0.584785000 0.423490090 0.640992100 0.386134400 0.123980970 0.862291250 0.364783100 0.414267210 0.639580430 0.274424790 0.166189700 0.644555320 0.478622920 0.371998790 0.858243410 0.502606020 0.164694610 0.639003260 0.248238790 0.372456300 0.860421150 0.169881320 0.614013330 0.358308820 0.579794660 0.918976440 0.146246460 0.385470150 0.621981670 0.363555770 0.363807570 0.915431340 0.139691150 0.274217750 0.666002640 0.144887620 0.475175550 0.871268270 0.358989430 0.500959330 0.661703510 0.144358860 0.247687100 0.872392070 0.360553350 0.169888360 0.614023270 0.858069650 0.579680390 0.920289410 0.645793720 0.385684310 0.621980360 0.863668710 0.363786780 0.915480350 0.639893700 0.274330420 0.666027010 0.645070530 0.475234440 0.871495780 0.858703540 0.501192160 0.661508560 0.644368600 0.247714300 0.872487720 0.860508140 0.222006190 0.181340740 0.475799130 0.532249770 0.347131490 0.022462150 0.454223760 0.184914760 0.464434680 0.295209800 0.353071200 0.036528900 0.339384180 0.103286480 0.036406820 0.411405130 0.435999360 0.466803920 0.575023180 0.092437240 0.052301540 0.173338640 0.436546330 0.446377240 0.320550840 0.260190930 0.279839550 0.428647090 0.277608930 0.222277640 0.543499720 0.268270690 0.264869180 0.204669940 0.269254960 0.233386340 0.212642350 0.031830990 0.227732710 0.539887830 0.506431320 0.278632180 0.432708800 0.028421840 0.223185130 0.317330510 0.508286950 0.279372870 0.221862650 0.181411370 0.975717360 0.531190910 0.347264540 0.521883530 0.454935280 0.184773060 0.964341130 0.295326560 0.352999550 0.536763010 0.339177730 0.102901400 0.536141900 0.411791640 0.435965500 0.966851150 0.573481860 0.092452450 0.550057040 0.173369540 0.436681320 0.946291300 0.320739670 0.260237530 0.780037930 0.428891560 0.278050180 0.722940090 0.544043680 0.268362190 0.764436800 0.204778710 0.269332080 0.733254000 0.212684690 0.031849320 0.727559770 0.540711770 0.506474180 0.778384750 0.432601790 0.028793660 0.723199350 0.317529450 0.508363290 0.779546840 0.221597950 0.681429910 0.476487970 0.526141470 0.854321320 0.029990400 0.452873170 0.686028020 0.466872230 0.294731830 0.853104270 0.036809720 0.339020750 0.601773340 0.036628290 0.410324800 0.936824280 0.466679730 0.570885970 0.602737790 0.052130330 0.172994410 0.937326870 0.446190900 0.319931750 0.759952210 0.280431130 0.427525280 0.777773760 0.224388420 0.543748820 0.766436370 0.272024760 0.204156430 0.768804820 0.233814200 0.212805870 0.531622920 0.228138270 0.537959260 0.004402970 0.275702960 0.433005260 0.528265520 0.223833300 0.317001590 0.008805360 0.279237270 0.221453160 0.681573480 0.976515510 0.526530460 0.853259310 0.529699580 0.453171860 0.686070750 0.966686270 0.294820740 0.852937730 0.536805880 0.339036740 0.601700210 0.536867080 0.410321310 0.936914870 0.966552410 0.569713840 0.600983190 0.549118350 0.172922650 0.937548510 0.945930800 0.320015060 0.759994570 0.780660670 0.427574590 0.777917110 0.724404350 0.543881930 0.766879750 0.771544560 0.204284430 0.768802910 0.733730500 0.212954560 0.531611440 0.728174690 0.537920700 0.005033860 0.775632510 0.433462630 0.528325280 0.724127660 0.317042860 0.009019430 0.779432480 0.671227800 0.394222590 0.160220040 0.671617630 0.397819220 0.633414930 0.846510010 0.411654470 0.612799030 0.841448990 0.375163780 0.424260620 0.808614820 0.310276450 0.740562280 0.919794170 0.374961520 0.649949700 0.831658420 0.583822970 0.615596180 0.861490760 0.465600690 0.316314080 0.837461900 0.247320450 0.400207950 0.765008510 0.311435350 0.723276850 0.822013980 0.215770730 0.743798740 0.812580840 0.332015770 0.838373130 0.929285280 0.274084000 0.656995270 0.945353850 0.431020810 0.577302850 0.931345750 0.401447870 0.741674230 0.830316800 0.604894990 0.716507640 0.863461130 0.647659420 0.563934250 0.790460290 0.608435690 0.571006710 0.902918430 0.441067300 0.275352160 0.830150520 0.478689370 0.237616120 0.866291490 0.556626300 0.348478230 0.824101780 0.189104760 0.490571790 0.804942120 0.238672880 0.328103590 0.877115090 0.208610830 0.364215440 0.701912820 0.331858160 0.131499370 0.694344200 0.400398840 0.522980130 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.042625710 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.047267557 -0.007676587 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.049417595 0.000000000 0.000000000 0.500000000 Length of vectors 0.042625710 0.047886866 0.049417595 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 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.000000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.047268 -0.007677 1.000000 0.000000 0.000000 0.049418 1.000000 0.000000 0.047268 0.041741 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 495 number of dos NEDOS = 301 number of ions NIONS = 122 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 324000 max r-space proj IRMAX = 2471 max aug-charges IRDMAX= 5565 dimension x,y,z NGX = 120 NGY = 54 NGZ = 50 dimension x,y,z NGXF= 240 NGYF= 108 NGZF= 100 support grid NGXF= 240 NGYF= 108 NGZF= 100 ions per type = 32 66 1 1 5 17 NGX,Y,Z is equivalent to a cutoff of 8.50, 8.49, 8.11 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.01, 16.97, 16.22 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. 38.26 17.25 16.72*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 183; 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= -0.126E-25a.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 = 91.22 16.00 28.09 14.00 12.01 1.00 Ionic Valenz ZVAL = 12.00 6.00 4.00 5.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.45 0.73 1.11 0.75 0.77 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 1.00 NELECT = 826.0000 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 = 0.51E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 20.58 138.89 Fermi-wavevector in a.u.,A,eV,Ry = 1.130126 2.135629 17.377162 1.277185 Thomas-Fermi vector in A = 2.266822 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 82 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 : 2510.87 direct lattice vectors reciprocal lattice vectors 23.460020000 0.000000000 0.000000000 0.042625710 0.000000000 0.000000000 0.000000000 10.578080000 0.000000000 0.000000000 0.094535114 -0.015353173 0.000000000 1.643211250 10.117853870 0.000000000 0.000000000 0.098835189 length of vectors 23.460020000 10.578080000 10.250419999 0.042625710 0.095773732 0.098835189 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.04726756 -0.00767659 0.250 0.00000000 0.00000000 0.04941759 0.250 0.00000000 0.04726756 0.04174101 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.00000000 0.50000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.16997109 0.11472784 0.35770448 0.58511145 0.42392989 0.14388715 0.38592720 0.12358976 0.36177904 0.36467759 0.41422804 0.13917049 0.27428378 0.16619708 0.14442414 0.47785258 0.37172102 0.35775250 0.50308474 0.16413298 0.13894430 0.24821049 0.37243887 0.36049765 0.16990840 0.11483376 0.85732499 0.58478500 0.42349009 0.64099210 0.38613440 0.12398097 0.86229125 0.36478310 0.41426721 0.63958043 0.27442479 0.16618970 0.64455532 0.47862292 0.37199879 0.85824341 0.50260602 0.16469461 0.63900326 0.24823879 0.37245630 0.86042115 0.16988132 0.61401333 0.35830882 0.57979466 0.91897644 0.14624646 0.38547015 0.62198167 0.36355577 0.36380757 0.91543134 0.13969115 0.27421775 0.66600264 0.14488762 0.47517555 0.87126827 0.35898943 0.50095933 0.66170351 0.14435886 0.24768710 0.87239207 0.36055335 0.16988836 0.61402327 0.85806965 0.57968039 0.92028941 0.64579372 0.38568431 0.62198036 0.86366871 0.36378678 0.91548035 0.63989370 0.27433042 0.66602701 0.64507053 0.47523444 0.87149578 0.85870354 0.50119216 0.66150856 0.64436860 0.24771430 0.87248772 0.86050814 0.22200619 0.18134074 0.47579913 0.53224977 0.34713149 0.02246215 0.45422376 0.18491476 0.46443468 0.29520980 0.35307120 0.03652890 0.33938418 0.10328648 0.03640682 0.41140513 0.43599936 0.46680392 0.57502318 0.09243724 0.05230154 0.17333864 0.43654633 0.44637724 0.32055084 0.26019093 0.27983955 0.42864709 0.27760893 0.22227764 0.54349972 0.26827069 0.26486918 0.20466994 0.26925496 0.23338634 0.21264235 0.03183099 0.22773271 0.53988783 0.50643132 0.27863218 0.43270880 0.02842184 0.22318513 0.31733051 0.50828695 0.27937287 0.22186265 0.18141137 0.97571736 0.53119091 0.34726454 0.52188353 0.45493528 0.18477306 0.96434113 0.29532656 0.35299955 0.53676301 0.33917773 0.10290140 0.53614190 0.41179164 0.43596550 0.96685115 0.57348186 0.09245245 0.55005704 0.17336954 0.43668132 0.94629130 0.32073967 0.26023753 0.78003793 0.42889156 0.27805018 0.72294009 0.54404368 0.26836219 0.76443680 0.20477871 0.26933208 0.73325400 0.21268469 0.03184932 0.72755977 0.54071177 0.50647418 0.77838475 0.43260179 0.02879366 0.72319935 0.31752945 0.50836329 0.77954684 0.22159795 0.68142991 0.47648797 0.52614147 0.85432132 0.02999040 0.45287317 0.68602802 0.46687223 0.29473183 0.85310427 0.03680972 0.33902075 0.60177334 0.03662829 0.41032480 0.93682428 0.46667973 0.57088597 0.60273779 0.05213033 0.17299441 0.93732687 0.44619090 0.31993175 0.75995221 0.28043113 0.42752528 0.77777376 0.22438842 0.54374882 0.76643637 0.27202476 0.20415643 0.76880482 0.23381420 0.21280587 0.53162292 0.22813827 0.53795926 0.00440297 0.27570296 0.43300526 0.52826552 0.22383330 0.31700159 0.00880536 0.27923727 0.22145316 0.68157348 0.97651551 0.52653046 0.85325931 0.52969958 0.45317186 0.68607075 0.96668627 0.29482074 0.85293773 0.53680588 0.33903674 0.60170021 0.53686708 0.41032131 0.93691487 0.96655241 0.56971384 0.60098319 0.54911835 0.17292265 0.93754851 0.94593080 0.32001506 0.75999457 0.78066067 0.42757459 0.77791711 0.72440435 0.54388193 0.76687975 0.77154456 0.20428443 0.76880291 0.73373050 0.21295456 0.53161144 0.72817469 0.53792070 0.00503386 0.77563251 0.43346263 0.52832528 0.72412766 0.31704286 0.00901943 0.77943248 0.67122780 0.39422259 0.16022004 0.67161763 0.39781922 0.63341493 0.84651001 0.41165447 0.61279903 0.84144899 0.37516378 0.42426062 0.80861482 0.31027645 0.74056228 0.91979417 0.37496152 0.64994970 0.83165842 0.58382297 0.61559618 0.86149076 0.46560069 0.31631408 0.83746190 0.24732045 0.40020795 0.76500851 0.31143535 0.72327685 0.82201398 0.21577073 0.74379874 0.81258084 0.33201577 0.83837313 0.92928528 0.27408400 0.65699527 0.94535385 0.43102081 0.57730285 0.93134575 0.40144787 0.74167423 0.83031680 0.60489499 0.71650764 0.86346113 0.64765942 0.56393425 0.79046029 0.60843569 0.57100671 0.90291843 0.44106730 0.27535216 0.83015052 0.47868937 0.23761612 0.86629149 0.55662630 0.34847823 0.82410178 0.18910476 0.49057179 0.80494212 0.23867288 0.32810359 0.87711509 0.20861083 0.36421544 0.70191282 0.33185816 0.13149937 0.69434420 0.40039884 0.52298013 position of ions in cartesian coordinates (Angst): 3.98752517 1.80138430 3.61920166 13.72672632 4.72080127 1.45582916 9.05385983 1.90182176 3.66042746 8.55534355 4.61042386 1.40810668 6.43470296 1.99536538 1.46126234 11.21043108 4.51995762 3.61968752 11.80237806 1.96452663 1.40581812 5.82302306 4.53206196 3.64746254 3.98605446 2.62348677 8.67428897 13.71906780 5.53299748 6.48546440 9.05872075 2.72840730 8.72453686 8.55781882 5.43311745 6.47118133 6.43801106 2.81710849 6.52151654 11.22850328 5.34530819 8.68358141 11.79114728 2.79217011 6.46534161 5.82368698 5.35372625 8.70561546 3.98541916 7.08385921 3.62531628 13.60199432 9.96132013 1.47970031 9.04313743 7.17677080 3.67840415 8.53493287 9.91304802 1.41337464 6.43315390 7.28311017 1.46595177 11.14762791 9.80624093 3.63220259 11.75251590 7.23676477 1.46060185 5.81074432 9.82069843 3.64802611 3.98558432 7.90517697 8.68182333 13.59931354 10.79607051 6.53404649 9.04816163 7.99854815 8.73847380 8.53444513 10.73550491 6.47435095 6.43579714 8.10527415 6.52672936 11.14900947 10.62978340 8.68823694 11.75797810 8.05632420 6.51962733 5.81138243 10.64324156 8.70649561 5.20826966 2.70007534 4.81406607 12.48659025 3.70889473 0.22726875 10.65609849 2.71920742 4.69908222 6.92562781 3.79484010 0.36959407 7.96195965 1.15239674 0.36835888 9.65157258 5.37909356 4.72305385 13.49005530 1.06375100 0.52917934 4.06652796 5.35131410 4.51637969 7.52012912 3.21215597 2.83137567 10.05606930 3.30181859 2.24897268 12.75051430 3.27302484 2.67990766 4.80156089 3.23170357 2.36136888 4.98859378 0.71092371 2.30416628 12.66577929 5.81492255 2.81915968 10.15135710 0.66738881 2.25815453 7.44458011 5.83576866 2.82665387 5.20490221 3.52229373 9.87216567 12.46174937 4.53095697 5.28034129 10.67279077 3.53916040 9.75706263 6.92836700 4.61607250 5.43088970 7.95711633 1.96949364 5.42460540 9.66064011 6.20041862 9.78245865 13.45389591 1.88182933 5.56539675 4.06725288 6.17420645 9.57443709 7.52455907 4.03458051 7.89230979 10.06180458 4.12918034 7.31460219 12.76327561 4.09488786 7.73445984 4.80411263 4.05390751 7.41895682 4.98958708 1.53243905 7.36134343 12.68510894 6.63657497 7.87558316 10.14884665 1.49295095 7.31722534 7.44924725 6.65846769 7.88734101 5.19869234 7.99119050 4.82103565 12.34328941 9.08635983 0.30343848 10.62441363 8.02402898 4.72374500 6.91441463 9.08469136 0.37243537 7.95343358 6.42579455 0.37059969 9.62622801 10.67665556 4.72179731 13.39299627 6.46146971 0.52744706 4.05845232 10.64830452 4.51449432 7.50560525 8.49964286 2.83736119 10.02975162 8.59607063 2.27032924 12.75635819 8.55441938 2.75230677 4.78951393 8.51668501 2.36569791 4.99242997 5.99842915 2.30826968 12.62053500 0.49961317 2.78952226 10.15831206 5.95584033 2.26471262 7.43686364 0.55198963 2.82528189 5.19529556 8.81436007 9.88024123 12.35241512 9.89625355 5.35942295 10.63142090 8.84578103 9.78079042 6.91650046 9.90452900 5.43132345 7.95380870 7.24701898 5.43194266 9.62614614 11.49901024 9.77943604 13.36549808 7.25956571 5.55589922 4.05676883 11.47182727 9.57078961 7.50755971 9.32207376 7.89861058 10.03090843 9.41921880 7.32941736 12.75948096 9.37992605 7.80637511 4.79251681 9.33813290 7.42377798 4.99591824 6.81997318 7.36756511 12.61963038 1.32777664 7.84773639 10.16904197 6.77856180 7.32661785 7.43783184 1.37618047 7.88618393 15.74701761 4.43339347 1.62108295 15.75616303 5.24899807 6.40879970 19.85914176 5.36147218 6.20021104 19.74041013 4.66566230 4.29260696 18.97011985 4.49902938 7.49290093 21.57838962 5.03437761 6.57609609 19.51072317 7.18728065 6.22851219 20.21059046 5.44493220 3.20041964 19.64687292 3.27380171 4.04924556 17.94711494 4.48288470 7.31800948 19.28446441 3.50465850 7.52564696 19.06316276 4.88971354 8.48253682 21.80105125 3.97886450 6.64738214 22.17802023 5.50800315 5.84106588 21.84938992 5.46527512 7.50415148 19.47924873 7.57600101 7.24951960 20.25681538 7.77765626 5.70580433 18.54421421 7.37436605 5.77736245 21.18248443 5.11810695 2.78597292 19.47534780 5.45406793 2.40416518 20.32321568 6.46066088 3.52585181 19.33344424 2.80647836 4.96353368 18.88395823 3.06384433 3.31970418 20.57713755 2.80518496 3.68507860 16.46688880 3.72650341 1.33049141 16.28932882 5.09481779 5.29143653 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 45575 k-point 2 : 0.0000 0.5000 0.0000 plane waves: 45652 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 45608 k-point 4 : 0.0000 0.5000 0.5000 plane waves: 45608 maximum and minimum number of plane-waves per node : 45652 45575 maximum number of plane-waves: 45652 maximum index in each direction: IXMAX= 38 IYMAX= 17 IZMAX= 16 IXMIN= -38 IYMIN= -17 IZMIN= -17 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 160 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 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 672187. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 23804. kBytes fftplans : 30894. kBytes grid : 90339. kBytes one-center: 1897. kBytes wavefun : 495253. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 77 NGY = 35 NGZ = 33 (NGX =240 NGY =108 NGZ =100) gives a total of 88935 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 826.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2354 Maximum index for augmentation-charges 1756 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.130 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 2x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 4338 total energy-change (2. order) : 0.7935602E+04 (-0.3801290E+05) number of electron 826.0000000 magnetization augmentation part 826.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1725.66784349 Ewald energy TEWEN = 195306.35056705 -Hartree energ DENC = -259838.84571350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3540.07496461 PAW double counting = 55874.05129836 -55372.38689727 entropy T*S EENTRO = 0.01275239 eigenvalues EBANDS = -4238.86704524 atomic energy EATOM = 70939.54467826 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 7935.60244817 eV energy without entropy = 7935.58969578 energy(sigma->0) = 7935.59819737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 4905 total energy-change (2. order) :-0.8245055E+04 (-0.8022725E+04) number of electron 826.0000000 magnetization augmentation part 826.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1725.66784349 Ewald energy TEWEN = 195306.35056705 -Hartree energ DENC = -259838.84571350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3540.07496461 PAW double counting = 55874.05129836 -55372.38689727 entropy T*S EENTRO = 0.01275028 eigenvalues EBANDS = -12483.92178821 atomic energy EATOM = 70939.54467826 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -309.45229691 eV energy without entropy = -309.46504719 energy(sigma->0) = -309.45654701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 4851 total energy-change (2. order) :-0.8541145E+03 (-0.8476521E+03) number of electron 826.0000000 magnetization augmentation part 826.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1725.66784349 Ewald energy TEWEN = 195306.35056705 -Hartree energ DENC = -259838.84571350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3540.07496461 PAW double counting = 55874.05129836 -55372.38689727 entropy T*S EENTRO = 0.01482427 eigenvalues EBANDS = -13338.03836216 atomic energy EATOM = 70939.54467826 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1163.56679687 eV energy without entropy = -1163.58162114 energy(sigma->0) = -1163.57173830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 7389 total energy-change (2. order) :-0.7631459E+02 (-0.7621137E+02) number of electron 826.0000000 magnetization augmentation part 826.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1725.66784349 Ewald energy TEWEN = 195306.35056705 -Hartree energ DENC = -259838.84571350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3540.07496461 PAW double counting = 55874.05129836 -55372.38689727 entropy T*S EENTRO = 0.01368479 eigenvalues EBANDS = -13414.35181132 atomic energy EATOM = 70939.54467826 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1239.88138552 eV energy without entropy = -1239.89507030 energy(sigma->0) = -1239.88594711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 5769 total energy-change (2. order) :-0.1094298E+02 (-0.1094194E+02) number of electron 826.0000055 magnetization augmentation part 65.6387750 magnetization Broyden mixing: rms(total) = 0.15420E+02 rms(broyden)= 0.15418E+02 rms(prec ) = 0.15798E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1725.66784349 Ewald energy TEWEN = 195306.35056705 -Hartree energ DENC = -259838.84571350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3540.07496461 PAW double counting = 55874.05129836 -55372.38689727 entropy T*S EENTRO = 0.01353206 eigenvalues EBANDS = -13425.29464111 atomic energy EATOM = 70939.54467826 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1250.82436804 eV energy without entropy = -1250.83790010 energy(sigma->0) = -1250.82887873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 4725 total energy-change (2. order) : 0.2152856E+03 (-0.1254652E+03) number of electron 826.0000065 magnetization augmentation part 56.3034867 magnetization Broyden mixing: rms(total) = 0.65392E+01 rms(broyden)= 0.65350E+01 rms(prec ) = 0.66056E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1649 1.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1725.66784349 Ewald energy TEWEN = 195306.35056705 -Hartree energ DENC = -261259.55034884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3611.63842186 PAW double counting = 76218.80536667 -75832.80811240 entropy T*S EENTRO = -0.05042537 eigenvalues EBANDS = -11745.13677178 atomic energy EATOM = 70939.54467826 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1035.53878105 eV energy without entropy = -1035.48835568 energy(sigma->0) = -1035.52197259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 4887 total energy-change (2. order) : 0.6908443E+01 (-0.1300716E+02) number of electron 826.0000085 magnetization augmentation part 52.8456305 magnetization Broyden mixing: rms(total) = 0.34260E+01 rms(broyden)= 0.34255E+01 rms(prec ) = 0.34758E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4761 0.8662 2.0860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1725.66784349 Ewald energy TEWEN = 195306.35056705 -Hartree energ DENC = -261317.59182780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3597.75989482 PAW double counting = 89992.60513808 -89606.69864181 entropy T*S EENTRO = 0.01403368 eigenvalues EBANDS = -11666.28202399 atomic energy EATOM = 70939.54467826 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1028.63033822 eV energy without entropy = -1028.64437189 energy(sigma->0) = -1028.63501611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 5418 total energy-change (2. order) : 0.8761998E+00 (-0.4629171E+01) number of electron 826.0000054 magnetization augmentation part 50.7011201 magnetization Broyden mixing: rms(total) = 0.10418E+01 rms(broyden)= 0.10388E+01 rms(prec ) = 0.11402E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2986 2.2455 0.9490 0.7012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1725.66784349 Ewald energy TEWEN = 195306.35056705 -Hartree energ DENC = -261808.43347398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3601.05158488 PAW double counting = 105582.93515824 -105176.23140997 entropy T*S EENTRO = -0.06525903 eigenvalues EBANDS = -11198.57382735 atomic energy EATOM = 70939.54467826 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1027.75413841 eV energy without entropy = -1027.68887937 energy(sigma->0) = -1027.73238540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 5715 total energy-change (2. order) : 0.7265800E+00 (-0.2665087E+01) number of electron 826.0000085 magnetization augmentation part 49.9848705 magnetization Broyden mixing: rms(total) = 0.73641E+00 rms(broyden)= 0.73288E+00 rms(prec ) = 0.81900E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1567 2.2643 1.0924 0.8052 0.4650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1725.66784349 Ewald energy TEWEN = 195306.35056705 -Hartree energ DENC = -261908.83342152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3602.58984139 PAW double counting = 108228.51549242 -107804.74187342 entropy T*S EENTRO = 0.02427841 eigenvalues EBANDS = -11116.14496447 atomic energy EATOM = 70939.54467826 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1027.02755839 eV energy without entropy = -1027.05183680 energy(sigma->0) = -1027.03565119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 5598 total energy-change (2. order) : 0.1042486E+01 (-0.4308296E+00) number of electron 826.0000082 magnetization augmentation part 49.8202200 magnetization Broyden mixing: rms(total) = 0.43309E+00 rms(broyden)= 0.43226E+00 rms(prec ) = 0.47948E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1158 2.2863 1.4060 0.8694 0.5086 0.5086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1725.66784349 Ewald energy TEWEN = 195306.35056705 -Hartree energ DENC = -261941.52689651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3603.63747497 PAW double counting = 108691.56023932 -108257.75012094 entropy T*S EENTRO = 0.05700815 eigenvalues EBANDS = -11093.52586657 atomic energy EATOM = 70939.54467826 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1025.98507278 eV energy without entropy = -1026.04208093 energy(sigma->0) = -1026.00407550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 5346 total energy-change (2. order) : 0.1603881E+00 (-0.2706506E+00) number of electron 826.0000075 magnetization augmentation part 49.8156468 magnetization Broyden mixing: rms(total) = 0.39296E+00 rms(broyden)= 0.39123E+00 rms(prec ) = 0.43617E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0770 2.3458 1.7533 0.9170 0.6032 0.4215 0.4215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1725.66784349 Ewald energy TEWEN = 195306.35056705 -Hartree energ DENC = -261958.91195011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3604.95818699 PAW double counting = 109113.77552623 -108669.06909590 entropy T*S EENTRO = 0.05258958 eigenvalues EBANDS = -11088.19303027 atomic energy EATOM = 70939.54467826 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1025.82468467 eV energy without entropy = -1025.87727425 energy(sigma->0) = -1025.84221453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 5481 total energy-change (2. order) : 0.2417864E-01 (-0.2734241E+00) number of electron 826.0000078 magnetization augmentation part 49.7980662 magnetization Broyden mixing: rms(total) = 0.37111E+00 rms(broyden)= 0.36836E+00 rms(prec ) = 0.43904E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9866 2.3939 1.7476 0.9216 0.6149 0.4910 0.4910 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1725.66784349 Ewald energy TEWEN = 195306.35056705 -Hartree energ DENC = -262020.33530010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3606.10438825 PAW double counting = 109501.76289723 -109048.14388372 entropy T*S EENTRO = 0.04359023 eigenvalues EBANDS = -11036.79528673 atomic energy EATOM = 70939.54467826 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1025.80050603 eV energy without entropy = -1025.84409625 energy(sigma->0) = -1025.81503610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 5553 total energy-change (2. order) : 0.1589448E+00 (-0.1135728E+00) number of electron 826.0000074 magnetization augmentation part 49.8486469 magnetization Broyden mixing: rms(total) = 0.14912E+00 rms(broyden)= 0.14768E+00 rms(prec ) = 0.17097E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9873 2.5075 1.8736 0.9518 0.6478 0.6478 0.5091 0.5091 0.2514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1725.66784349 Ewald energy TEWEN = 195306.35056705 -Hartree energ DENC = -262040.93814529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3606.30326286 PAW double counting = 109618.20597905 -109163.22009958 entropy T*S EENTRO = 0.04583762 eigenvalues EBANDS = -11017.60148468 atomic energy EATOM = 70939.54467826 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1025.64156121 eV energy without entropy = -1025.68739883 energy(sigma->0) = -1025.65684042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 5022 total energy-change (2. order) :-0.3343926E-01 (-0.7013320E-01) number of electron 826.0000084 magnetization augmentation part 49.7950057 magnetization Broyden mixing: rms(total) = 0.19501E+00 rms(broyden)= 0.19394E+00 rms(prec ) = 0.24137E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9443 2.6104 1.8211 0.9617 0.7988 0.7988 0.4855 0.4855 0.2683 0.2683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1725.66784349 Ewald energy TEWEN = 195306.35056705 -Hartree energ DENC = -262084.16446148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3606.86431189 PAW double counting = 109806.77662505 -109348.48205645 entropy T*S EENTRO = 0.06338830 eigenvalues EBANDS = -10978.29589660 atomic energy EATOM = 70939.54467826 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1025.67500047 eV energy without entropy = -1025.73838878 energy(sigma->0) = -1025.69612991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 5364 total energy-change (2. order) : 0.4788816E-01 (-0.3063127E-01) number of electron 826.0000074 magnetization augmentation part 49.8232793 magnetization Broyden mixing: rms(total) = 0.11093E+00 rms(broyden)= 0.10977E+00 rms(prec ) = 0.13580E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9254 2.6987 1.8595 1.1201 0.8487 0.6904 0.6904 0.4375 0.4375 0.2358 0.2358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1725.66784349 Ewald energy TEWEN = 195306.35056705 -Hartree energ DENC = -262098.25397180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3607.05084850 PAW double counting = 109908.51122084 -109449.19755203 entropy T*S EENTRO = 0.05749135 eigenvalues EBANDS = -10965.35823798 atomic energy EATOM = 70939.54467826 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1025.62711231 eV energy without entropy = -1025.68460366 energy(sigma->0) = -1025.64627609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 5256 total energy-change (2. order) :-0.4810945E-02 (-0.1815062E-01) number of electron 826.0000076 magnetization augmentation part 49.8553736 magnetization Broyden mixing: rms(total) = 0.17138E+00 rms(broyden)= 0.17042E+00 rms(prec ) = 0.20491E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9046 2.5875 1.7932 1.2253 1.2253 0.8778 0.4849 0.4849 0.4852 0.2909 0.2477 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1725.66784349 Ewald energy TEWEN = 195306.35056705 -Hartree energ DENC = -262116.02688746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3607.21252081 PAW double counting = 109956.27900482 -109496.03174999 entropy T*S EENTRO = 0.03311664 eigenvalues EBANDS = -10948.66101688 atomic energy EATOM = 70939.54467826 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1025.63192326 eV energy without entropy = -1025.66503990 energy(sigma->0) = -1025.64296214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 5418 total energy-change (2. order) :-0.2241441E-01 (-0.7042464E-01) number of electron 826.0000077 magnetization augmentation part 49.7933955 magnetization Broyden mixing: rms(total) = 0.14273E+00 rms(broyden)= 0.14099E+00 rms(prec ) = 0.17941E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8839 2.7254 1.7224 1.5245 1.0676 0.7613 0.6053 0.6053 0.4556 0.4556 0.2546 0.2145 0.2145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1725.66784349 Ewald energy TEWEN = 195306.35056705 -Hartree energ DENC = -262134.78636438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3607.14332840 PAW double counting = 109907.97280882 -109448.27228618 entropy T*S EENTRO = 0.08265121 eigenvalues EBANDS = -10929.35756435 atomic energy EATOM = 70939.54467826 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1025.65433767 eV energy without entropy = -1025.73698888 energy(sigma->0) = -1025.68188807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 5076 total energy-change (2. order) : 0.2693285E-01 (-0.5134668E-02) number of electron 826.0000078 magnetization augmentation part 49.8082027 magnetization Broyden mixing: rms(total) = 0.57363E-01 rms(broyden)= 0.57091E-01 rms(prec ) = 0.73230E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9208 2.9003 1.8845 1.8845 0.9172 0.8802 0.8802 0.6870 0.4450 0.4450 0.3098 0.2854 0.2259 0.2259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1725.66784349 Ewald energy TEWEN = 195306.35056705 -Hartree energ DENC = -262150.61458063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3607.29007801 PAW double counting = 109956.13856716 -109495.66420146 entropy T*S EENTRO = 0.05750005 eigenvalues EBANDS = -10914.39785676 atomic energy EATOM = 70939.54467826 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1025.62740482 eV energy without entropy = -1025.68490487 energy(sigma->0) = -1025.64657150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 5229 total energy-change (2. order) :-0.1122424E-01 (-0.1110044E-01) number of electron 826.0000076 magnetization augmentation part 49.8442851 magnetization Broyden mixing: rms(total) = 0.11511E+00 rms(broyden)= 0.11418E+00 rms(prec ) = 0.13857E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9202 2.7705 2.0417 2.0417 1.1620 0.8818 0.7670 0.7670 0.5554 0.4340 0.4340 0.2792 0.2792 0.2343 0.2343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1725.66784349 Ewald energy TEWEN = 195306.35056705 -Hartree energ DENC = -262167.14515813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3607.39071787 PAW double counting = 109960.35771722 -109499.61451380 entropy T*S EENTRO = 0.03573723 eigenvalues EBANDS = -10898.22621825 atomic energy EATOM = 70939.54467826 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1025.63862905 eV energy without entropy = -1025.67436628 energy(sigma->0) = -1025.65054146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 5148 total energy-change (2. order) :-0.1679995E-02 (-0.1442930E-01) number of electron 826.0000078 magnetization augmentation part 49.8000866 magnetization Broyden mixing: rms(total) = 0.68241E-01 rms(broyden)= 0.66958E-01 rms(prec ) = 0.82632E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9697 3.2305 2.4311 1.8560 1.1542 0.9256 0.9256 0.9215 0.7085 0.4893 0.4451 0.4451 0.2691 0.2691 0.2372 0.2372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1725.66784349 Ewald energy TEWEN = 195306.35056705 -Hartree energ DENC = -262181.93849020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3607.38123230 PAW double counting = 109930.83590704 -109470.52765918 entropy T*S EENTRO = 0.06111813 eigenvalues EBANDS = -10883.01550594 atomic energy EATOM = 70939.54467826 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1025.64030905 eV energy without entropy = -1025.70142718 energy(sigma->0) = -1025.66068176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 4716 total energy-change (2. order) :-0.8222967E-02 (-0.5085091E-02) number of electron 826.0000077 magnetization augmentation part 49.8229536 magnetization Broyden mixing: rms(total) = 0.50716E-01 rms(broyden)= 0.50079E-01 rms(prec ) = 0.61208E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0131 3.9285 2.6208 1.8577 1.3691 0.9544 0.9544 0.8713 0.6743 0.6743 0.4414 0.4414 0.4145 0.2663 0.2663 0.2373 0.2373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1725.66784349 Ewald energy TEWEN = 195306.35056705 -Hartree energ DENC = -262196.35510909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3607.45614034 PAW double counting = 109923.75169865 -109463.44439769 entropy T*S EENTRO = 0.04300768 eigenvalues EBANDS = -10868.66296073 atomic energy EATOM = 70939.54467826 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1025.64853202 eV energy without entropy = -1025.69153970 energy(sigma->0) = -1025.66286791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 4878 total energy-change (2. order) :-0.4353912E-02 (-0.7618141E-03) number of electron 826.0000077 magnetization augmentation part 49.8106465 magnetization Broyden mixing: rms(total) = 0.93499E-02 rms(broyden)= 0.89115E-02 rms(prec ) = 0.11498E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0477 4.3779 2.6205 1.7387 1.7387 0.9425 0.9425 0.9549 0.7321 0.7321 0.7317 0.4415 0.4415 0.4084 0.2662 0.2662 0.2373 0.2373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1725.66784349 Ewald energy TEWEN = 195306.35056705 -Hartree energ DENC = -262207.24607706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3607.47721296 PAW double counting = 109914.33727160 -109454.18357018 entropy T*S EENTRO = 0.04896063 eigenvalues EBANDS = -10857.64977268 atomic energy EATOM = 70939.54467826 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1025.65288593 eV energy without entropy = -1025.70184655 energy(sigma->0) = -1025.66920614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 5139 total energy-change (2. order) :-0.3999699E-02 (-0.1672106E-03) number of electron 826.0000077 magnetization augmentation part 49.8119229 magnetization Broyden mixing: rms(total) = 0.11428E-01 rms(broyden)= 0.11413E-01 rms(prec ) = 0.15053E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0728 4.8551 2.6501 1.8694 1.8694 1.0277 1.0277 0.9696 0.7755 0.7076 0.7076 0.5505 0.4414 0.4414 0.4100 0.2662 0.2662 0.2373 0.2373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1725.66784349 Ewald energy TEWEN = 195306.35056705 -Hartree energ DENC = -262212.03453457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3607.48849579 PAW double counting = 109912.36087522 -109452.22940222 entropy T*S EENTRO = 0.04702283 eigenvalues EBANDS = -10852.85243147 atomic energy EATOM = 70939.54467826 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1025.65688563 eV energy without entropy = -1025.70390846 energy(sigma->0) = -1025.67255990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 4644 total energy-change (2. order) :-0.2138875E-02 (-0.6412949E-04) number of electron 826.0000077 magnetization augmentation part 49.8101227 magnetization Broyden mixing: rms(total) = 0.80143E-02 rms(broyden)= 0.79968E-02 rms(prec ) = 0.10457E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0824 5.1692 2.6723 1.9222 1.9222 1.1026 1.1026 0.8085 0.8085 0.8431 0.6956 0.6956 0.5225 0.4419 0.4419 0.4097 0.2662 0.2662 0.2373 0.2373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1725.66784349 Ewald energy TEWEN = 195306.35056705 -Hartree energ DENC = -262215.32783329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3607.48858001 PAW double counting = 109911.21560529 -109451.13663214 entropy T*S EENTRO = 0.04797475 eigenvalues EBANDS = -10849.50980793 atomic energy EATOM = 70939.54467826 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1025.65902450 eV energy without entropy = -1025.70699925 energy(sigma->0) = -1025.67501608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 4644 total energy-change (2. order) :-0.1359371E-02 (-0.2484062E-04) number of electron 826.0000077 magnetization augmentation part 49.8088081 magnetization Broyden mixing: rms(total) = 0.36521E-02 rms(broyden)= 0.36105E-02 rms(prec ) = 0.48093E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1140 5.4894 2.7439 2.1995 1.7362 1.4533 1.1496 0.9107 0.9107 0.8533 0.6961 0.6961 0.6628 0.4418 0.4418 0.4761 0.4119 0.2662 0.2662 0.2373 0.2373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1725.66784349 Ewald energy TEWEN = 195306.35056705 -Hartree energ DENC = -262217.15991040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3607.48480438 PAW double counting = 109911.61196405 -109451.57704333 entropy T*S EENTRO = 0.04899186 eigenvalues EBANDS = -10847.63227924 atomic energy EATOM = 70939.54467826 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1025.66038387 eV energy without entropy = -1025.70937574 energy(sigma->0) = -1025.67671449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 4401 total energy-change (2. order) :-0.1223821E-02 (-0.2463106E-04) number of electron 826.0000077 magnetization augmentation part 49.8074919 magnetization Broyden mixing: rms(total) = 0.43326E-02 rms(broyden)= 0.43001E-02 rms(prec ) = 0.53556E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1514 5.9525 2.8932 2.4552 1.7264 1.7264 0.9951 0.9951 0.8800 0.8800 0.8017 0.8017 0.6513 0.6513 0.4417 0.4417 0.4690 0.4101 0.2662 0.2662 0.2373 0.2373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1725.66784349 Ewald energy TEWEN = 195306.35056705 -Hartree energ DENC = -262218.64234387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3607.48081910 PAW double counting = 109912.26877187 -109452.26959651 entropy T*S EENTRO = 0.05000094 eigenvalues EBANDS = -10846.11234804 atomic energy EATOM = 70939.54467826 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1025.66160769 eV energy without entropy = -1025.71160864 energy(sigma->0) = -1025.67827467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 4005 total energy-change (2. order) :-0.6725539E-03 (-0.1103570E-04) number of electron 826.0000077 magnetization augmentation part 49.8084344 magnetization Broyden mixing: rms(total) = 0.23072E-02 rms(broyden)= 0.22770E-02 rms(prec ) = 0.28855E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1808 6.2410 3.1728 2.5666 1.7706 1.7706 1.1410 1.1410 0.8651 0.8651 0.9000 0.7230 0.7230 0.6660 0.6660 0.4417 0.4417 0.4656 0.4109 0.2662 0.2662 0.2373 0.2373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1725.66784349 Ewald energy TEWEN = 195306.35056705 -Hartree energ DENC = -262219.27777237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3607.48057945 PAW double counting = 109912.84524406 -109452.83631340 entropy T*S EENTRO = 0.04920377 eigenvalues EBANDS = -10845.48631056 atomic energy EATOM = 70939.54467826 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1025.66228025 eV energy without entropy = -1025.71148401 energy(sigma->0) = -1025.67868150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 3555 total energy-change (2. order) :-0.3478144E-03 (-0.5161096E-05) number of electron 826.0000077 magnetization augmentation part 49.8074600 magnetization Broyden mixing: rms(total) = 0.24640E-02 rms(broyden)= 0.24475E-02 rms(prec ) = 0.30817E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1997 6.4623 3.4433 2.6470 1.9699 1.4261 1.3326 1.3326 0.8918 0.8918 0.9791 0.7872 0.7277 0.7277 0.6042 0.6042 0.4417 0.4417 0.4657 0.4106 0.2373 0.2373 0.2662 0.2662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1725.66784349 Ewald energy TEWEN = 195306.35056705 -Hartree energ DENC = -262219.77279080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3607.47908340 PAW double counting = 109913.35872801 -109453.33718931 entropy T*S EENTRO = 0.04981029 eigenvalues EBANDS = -10845.00335846 atomic energy EATOM = 70939.54467826 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1025.66262806 eV energy without entropy = -1025.71243835 energy(sigma->0) = -1025.67923149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 3267 total energy-change (2. order) :-0.1899881E-03 (-0.2895232E-05) number of electron 826.0000077 magnetization augmentation part 49.8080947 magnetization Broyden mixing: rms(total) = 0.70328E-03 rms(broyden)= 0.68072E-03 rms(prec ) = 0.92286E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2385 6.6872 3.8893 2.6208 1.9698 1.9698 1.3641 1.2123 1.2123 0.8945 0.8945 0.8919 0.7359 0.7359 0.6435 0.6435 0.5900 0.4417 0.4417 0.4670 0.4107 0.2373 0.2373 0.2662 0.2662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1725.66784349 Ewald energy TEWEN = 195306.35056705 -Hartree energ DENC = -262219.80430730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3607.47854110 PAW double counting = 109913.64413385 -109453.60572940 entropy T*S EENTRO = 0.04935564 eigenvalues EBANDS = -10844.98790075 atomic energy EATOM = 70939.54467826 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1025.66281805 eV energy without entropy = -1025.71217369 energy(sigma->0) = -1025.67926993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 3285 total energy-change (2. order) :-0.1378597E-03 (-0.1895769E-05) number of electron 826.0000077 magnetization augmentation part 49.8078169 magnetization Broyden mixing: rms(total) = 0.12644E-02 rms(broyden)= 0.12589E-02 rms(prec ) = 0.15635E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2693 6.9345 4.3204 2.6058 2.3131 1.9210 1.3929 1.3929 1.2656 0.8971 0.8971 0.8923 0.7856 0.7856 0.7008 0.7008 0.5805 0.5805 0.4417 0.4417 0.4658 0.4106 0.2373 0.2373 0.2662 0.2662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1725.66784349 Ewald energy TEWEN = 195306.35056705 -Hartree energ DENC = -262219.90284758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3607.47731751 PAW double counting = 109913.52581520 -109453.48628122 entropy T*S EENTRO = 0.04961177 eigenvalues EBANDS = -10844.88966040 atomic energy EATOM = 70939.54467826 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1025.66295591 eV energy without entropy = -1025.71256768 energy(sigma->0) = -1025.67949317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 3033 total energy-change (2. order) :-0.6047491E-04 (-0.1019565E-05) number of electron 826.0000077 magnetization augmentation part 49.8081988 magnetization Broyden mixing: rms(total) = 0.49008E-03 rms(broyden)= 0.47539E-03 rms(prec ) = 0.57630E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3005 7.1666 4.7708 2.6715 2.6221 1.9296 1.6191 1.2764 1.2764 0.9018 0.9018 0.9535 0.7890 0.7890 0.8130 0.7027 0.7027 0.5807 0.5807 0.4417 0.4417 0.2373 0.2373 0.2662 0.2662 0.4106 0.4656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1725.66784349 Ewald energy TEWEN = 195306.35056705 -Hartree energ DENC = -262219.86761515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3607.47762135 PAW double counting = 109913.37280154 -109453.33024472 entropy T*S EENTRO = 0.04934337 eigenvalues EBANDS = -10844.92801159 atomic energy EATOM = 70939.54467826 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1025.66301638 eV energy without entropy = -1025.71235976 energy(sigma->0) = -1025.67946418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.2646843E-04 (-0.4192296E-06) number of electron 826.0000077 magnetization augmentation part 49.8082189 magnetization Broyden mixing: rms(total) = 0.47151E-03 rms(broyden)= 0.46999E-03 rms(prec ) = 0.57986E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3277 7.3783 5.1985 2.9556 2.5352 1.9511 1.5659 1.5659 1.1761 1.1761 0.8933 0.8933 0.9034 0.8316 0.8316 0.7103 0.7103 0.4417 0.4417 0.2373 0.2373 0.2662 0.2662 0.5956 0.5956 0.6122 0.4107 0.4657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1725.66784349 Ewald energy TEWEN = 195306.35056705 -Hartree energ DENC = -262219.90371639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3607.47794725 PAW double counting = 109913.36327443 -109453.32038631 entropy T*S EENTRO = 0.04931897 eigenvalues EBANDS = -10844.89256961 atomic energy EATOM = 70939.54467826 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1025.66304285 eV energy without entropy = -1025.71236182 energy(sigma->0) = -1025.67948251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 2853 total energy-change (2. order) :-0.9242343E-05 (-0.2055087E-06) number of electron 826.0000077 magnetization augmentation part 49.8082189 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1725.66784349 Ewald energy TEWEN = 195306.35056705 -Hartree energ DENC = -262219.93403737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3607.47813205 PAW double counting = 109913.39783799 -109453.35522123 entropy T*S EENTRO = 0.04936982 eigenvalues EBANDS = -10844.86222217 atomic energy EATOM = 70939.54467826 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1025.66305210 eV energy without entropy = -1025.71242192 energy(sigma->0) = -1025.67950870 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0638 0.7215 0.9892 0.7089 0.6991 0.5201 (the norm of the test charge is 1.0000) 1 -82.1790 2 -81.6014 3 -81.8614 4 -81.8922 5 -81.7518 6 -81.6536 7 -81.8571 8 -82.0118 9 -82.1808 10 -81.5286 11 -81.8727 12 -81.8943 13 -81.7425 14 -81.6804 15 -81.8411 16 -82.0095 17 -82.1808 18 -82.1020 19 -81.8591 20 -81.8938 21 -81.7632 22 -81.7301 23 -81.7361 24 -82.0162 25 -82.1825 26 -82.1051 27 -81.8641 28 -81.8922 29 -81.7584 30 -81.7403 31 -81.7229 32 -82.0173 33 -73.5401 34 -73.0830 35 -72.7968 36 -72.7594 37 -72.8094 38 -72.7542 39 -72.6519 40 -72.6580 41 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0.421E+02 0.171E-12 0.319E-12 -.185E-12 -.398E+02 -.196E+02 -.421E+02 -.179E+00 -.731E-03 -.217E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.98753 1.80138 3.61920 0.026373 0.004981 0.001576 13.72673 4.72080 1.45583 0.360625 -0.163338 -0.040803 9.05386 1.90182 3.66043 0.004993 0.004128 0.009199 8.55534 4.61042 1.40811 -0.002574 -0.000613 -0.010646 6.43470 1.99537 1.46126 0.007259 -0.002811 -0.005433 11.21043 4.51996 3.61969 -0.013643 -0.013412 -0.013039 11.80238 1.96453 1.40582 0.004316 -0.006700 0.008471 5.82302 4.53206 3.64746 0.014941 0.000394 -0.002778 3.98605 2.62349 8.67429 0.035375 0.003818 -0.003293 13.71907 5.53300 6.48546 0.188502 -0.060589 -0.175174 9.05872 2.72841 8.72454 -0.001354 -0.011471 0.009926 8.55782 5.43312 6.47118 -0.003113 0.003706 -0.006286 6.43801 2.81711 6.52152 0.001921 -0.002862 -0.007013 11.22850 5.34531 8.68358 -0.010099 -0.003661 -0.016367 11.79115 2.79217 6.46534 -0.003520 -0.002854 0.003515 5.82369 5.35373 8.70562 0.010999 0.001991 -0.001930 3.98542 7.08386 3.62532 0.029914 0.005298 -0.004960 13.60199 9.96132 1.47970 -0.022752 0.008481 0.005245 9.04314 7.17677 3.67840 0.003084 0.000105 0.006069 8.53493 9.91305 1.41337 0.006958 -0.003001 -0.006702 6.43315 7.28311 1.46595 0.004314 -0.008728 -0.001407 11.14763 9.80624 3.63220 -0.004568 -0.006702 -0.001604 11.75252 7.23676 1.46060 -0.002684 0.005072 -0.011279 5.81074 9.82070 3.64803 0.014496 0.001617 0.000901 3.98558 7.90518 8.68182 0.026905 0.012426 0.004090 13.59931 10.79607 6.53405 -0.026338 0.000149 0.001820 9.04816 7.99855 8.73847 0.005011 -0.002602 0.004548 8.53445 10.73550 6.47435 0.003603 -0.000391 -0.008328 6.43580 8.10527 6.52673 0.002900 -0.002221 -0.004695 11.14901 10.62978 8.68824 -0.007858 -0.004578 0.006909 11.75798 8.05632 6.51963 -0.013566 -0.000728 -0.008574 5.81138 10.64324 8.70650 0.009350 0.008757 0.001973 5.20827 2.70008 4.81407 -0.005829 0.002127 0.003026 12.48659 3.70889 0.22727 0.046016 0.075932 0.061353 10.65610 2.71921 4.69908 0.003097 0.007838 0.009598 6.92563 3.79484 0.36959 0.001912 -0.005365 -0.002143 7.96196 1.15240 0.36836 -0.007346 0.000155 -0.001218 9.65157 5.37909 4.72305 0.007186 -0.002935 -0.000725 13.49006 1.06375 0.52918 0.006165 0.001248 -0.016484 4.06653 5.35131 4.51638 -0.018344 0.003532 0.006104 7.52013 3.21216 2.83138 -0.000857 -0.003380 0.005022 10.05607 3.30182 2.24897 0.000148 0.005320 0.000836 12.75051 3.27302 2.67991 0.018018 0.030090 -0.004415 4.80156 3.23170 2.36137 -0.016304 0.001843 -0.006227 4.98859 0.71092 2.30417 0.000697 -0.005112 -0.005299 12.66578 5.81492 2.81916 0.026425 -0.039006 -0.032790 10.15136 0.66739 2.25815 0.002301 0.006798 0.003227 7.44458 5.83577 2.82665 0.003455 0.000985 -0.001097 5.20490 3.52229 9.87217 0.005044 -0.000096 0.004640 12.46175 4.53096 5.28034 0.026277 0.034565 0.040892 10.67279 3.53916 9.75706 0.007264 0.009247 0.010995 6.92837 4.61607 5.43089 -0.005261 -0.000230 -0.010016 7.95712 1.96949 5.42461 -0.003282 -0.000205 -0.003408 9.66064 6.20042 9.78246 -0.003177 -0.004841 0.007140 13.45390 1.88183 5.56540 0.015600 0.004758 -0.001480 4.06725 6.17421 9.57444 -0.021774 -0.001417 0.004437 7.52456 4.03458 7.89231 -0.008763 -0.004859 -0.001010 10.06180 4.12918 7.31460 0.006460 0.007108 0.003114 12.76328 4.09489 7.73446 0.029811 0.006297 0.009405 4.80411 4.05391 7.41896 -0.018396 -0.003602 -0.007330 4.98959 1.53244 7.36134 -0.002993 -0.001545 -0.000761 12.68511 6.63657 7.87558 0.028385 -0.009494 -0.003429 10.14885 1.49295 7.31723 0.006212 -0.003273 0.002643 7.44925 6.65847 7.88734 0.001095 0.000650 -0.000478 5.19869 7.99119 4.82104 -0.001484 -0.005559 0.004511 12.34329 9.08636 0.30344 0.001113 -0.010042 -0.013301 10.62441 8.02403 4.72374 0.001246 0.005064 -0.000419 6.91441 9.08469 0.37244 -0.004316 0.000095 0.001006 7.95343 6.42579 0.37060 0.005422 0.000473 0.001467 9.62623 10.67666 4.72180 0.003820 -0.000787 0.005837 13.39300 6.46147 0.52745 0.043353 -0.069627 0.010525 4.05845 10.64830 4.51449 -0.019548 0.004391 0.002616 7.50561 8.49964 2.83736 -0.000121 -0.000169 0.012804 10.02975 8.59607 2.27033 0.005215 -0.002796 0.004724 12.75636 8.55442 2.75231 0.008748 -0.004835 -0.007364 4.78951 8.51669 2.36570 -0.009068 0.001391 -0.002954 4.99243 5.99843 2.30827 0.000399 0.000299 0.002674 12.62053 0.49961 2.78952 -0.007021 0.002232 -0.008184 10.15831 5.95584 2.26471 0.009427 0.002110 0.007521 7.43686 0.55199 2.82528 -0.005393 0.000679 0.000276 5.19530 8.81436 9.88024 -0.002685 -0.001433 -0.002460 12.35242 9.89625 5.35942 0.001020 -0.002683 -0.013768 10.63142 8.84578 9.78079 0.002264 -0.001217 -0.003440 6.91650 9.90453 5.43132 -0.002638 0.002205 0.002426 7.95381 7.24702 5.43194 0.002809 0.003556 -0.001672 9.62615 11.49901 9.77944 0.000842 -0.001786 -0.003984 13.36550 7.25957 5.55590 -0.003433 -0.013037 0.000131 4.05677 11.47183 9.57079 -0.016941 -0.002831 0.003315 7.50756 9.32207 7.89861 -0.003664 0.006416 0.003718 10.03091 9.41922 7.32942 0.000447 0.002872 0.004051 12.75948 9.37993 7.80638 0.016627 0.000526 -0.006219 4.79252 9.33813 7.42378 -0.015777 0.002521 -0.002948 4.99592 6.81997 7.36757 -0.001160 -0.002283 -0.005973 12.61963 1.32778 7.84774 -0.006511 0.006099 -0.004853 10.16904 6.77856 7.32662 0.001060 -0.004655 0.005424 7.43783 1.37618 7.88618 0.000659 -0.002160 0.003011 15.74702 4.43339 1.62108 1.825665 -1.918738 -0.817722 15.75616 5.24900 6.40880 2.326895 -0.670412 -4.799544 19.85914 5.36147 6.20021 -0.008624 0.077454 -2.938825 19.74041 4.66566 4.29261 -0.081809 1.272337 3.204083 18.97012 4.49903 7.49290 -0.295914 0.162476 -0.143055 21.57839 5.03438 6.57610 0.705622 -0.412659 -0.083424 19.51072 7.18728 6.22851 0.010154 -0.062090 -0.225314 20.21059 5.44493 3.20042 0.049169 -0.007195 0.278625 19.64687 3.27380 4.04925 0.150946 0.065874 0.270657 17.94711 4.48288 7.31801 -2.544515 -0.044458 -0.424245 19.28446 3.50466 7.52565 0.682366 -2.093406 0.132843 19.06316 4.88971 8.48254 0.504995 0.744803 0.843159 21.80105 3.97886 6.64738 0.177841 -0.589935 -0.179055 22.17802 5.50800 5.84107 1.101176 0.352633 -1.012976 21.84939 5.46528 7.50415 0.353398 0.634108 1.456921 19.47925 7.57600 7.24952 -0.053151 -0.144694 0.309803 20.25682 7.77766 5.70580 0.318222 0.215600 -0.365961 18.54421 7.37437 5.77736 -0.549237 0.232237 -0.208160 21.18248 5.11811 2.78597 0.167197 -0.206370 -0.051529 19.47535 5.45407 2.40417 -0.401982 -0.046598 -0.777559 20.32322 6.46066 3.52585 0.178985 0.993846 0.124024 19.33344 2.80648 4.96353 -0.151868 -0.760785 0.659546 18.88396 3.06384 3.31970 -0.743140 -0.292224 -0.838644 20.57714 2.80518 3.68508 0.341189 -0.068854 0.010158 16.46689 3.72650 1.33049 -2.307983 2.091207 0.836738 16.28933 5.09482 5.29144 -2.539315 0.684013 4.932905 ----------------------------------------------------------------------------------- total drift: -0.014027 -0.059032 0.009278 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1025.6630520953 eV energy without entropy= -1025.7124219158 energy(sigma->0) = -1025.67950870 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 16.3 % volume of typ 2: 4.3 % volume of typ 3: 0.2 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % volume of typ 6: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 2.143 6.022 1.815 9.981 2 2.129 6.062 1.602 9.793 3 2.113 6.074 1.427 9.614 4 2.112 6.072 1.422 9.606 5 2.120 6.092 1.466 9.679 6 2.118 6.086 1.455 9.660 7 2.109 6.060 1.435 9.604 8 2.106 6.060 1.421 9.588 9 2.143 6.022 1.815 9.980 10 2.132 6.062 1.620 9.814 11 2.112 6.073 1.426 9.612 12 2.112 6.072 1.423 9.606 13 2.121 6.093 1.467 9.681 14 2.117 6.084 1.449 9.650 15 2.109 6.062 1.436 9.607 16 2.106 6.061 1.422 9.589 17 2.143 6.022 1.815 9.981 18 2.144 6.020 1.823 9.987 19 2.113 6.075 1.430 9.618 20 2.112 6.073 1.424 9.610 21 2.120 6.092 1.465 9.677 22 2.119 6.090 1.460 9.669 23 2.112 6.066 1.455 9.633 24 2.106 6.060 1.420 9.586 25 2.143 6.022 1.815 9.981 26 2.144 6.019 1.824 9.987 27 2.113 6.075 1.429 9.617 28 2.112 6.073 1.424 9.610 29 2.120 6.092 1.466 9.678 30 2.119 6.090 1.459 9.668 31 2.112 6.066 1.457 9.635 32 2.106 6.060 1.420 9.586 33 1.262 2.877 0.004 4.142 34 1.260 2.868 0.003 4.132 35 1.259 2.869 0.003 4.131 36 1.257 2.872 0.003 4.132 37 1.257 2.882 0.003 4.142 38 1.258 2.878 0.003 4.139 39 1.274 2.816 0.005 4.095 40 1.271 2.816 0.004 4.091 41 1.254 2.879 0.003 4.136 42 1.254 2.874 0.003 4.131 43 1.267 2.843 0.004 4.114 44 1.264 2.849 0.004 4.118 45 1.267 2.866 0.005 4.139 46 1.267 2.850 0.005 4.122 47 1.254 2.871 0.003 4.128 48 1.253 2.874 0.003 4.130 49 1.262 2.877 0.004 4.142 50 1.260 2.872 0.003 4.136 51 1.258 2.869 0.003 4.130 52 1.257 2.871 0.003 4.131 53 1.258 2.882 0.003 4.142 54 1.257 2.877 0.003 4.138 55 1.275 2.816 0.005 4.096 56 1.271 2.816 0.004 4.092 57 1.254 2.879 0.003 4.136 58 1.254 2.875 0.003 4.131 59 1.266 2.843 0.004 4.114 60 1.264 2.849 0.004 4.118 61 1.267 2.866 0.005 4.139 62 1.267 2.848 0.004 4.119 63 1.253 2.872 0.003 4.128 64 1.253 2.874 0.003 4.130 65 1.262 2.876 0.004 4.142 66 1.262 2.875 0.004 4.141 67 1.258 2.869 0.003 4.130 68 1.257 2.872 0.003 4.132 69 1.258 2.882 0.003 4.143 70 1.258 2.882 0.003 4.143 71 1.274 2.810 0.004 4.089 72 1.271 2.816 0.004 4.092 73 1.254 2.878 0.003 4.135 74 1.254 2.878 0.003 4.135 75 1.266 2.844 0.004 4.114 76 1.264 2.849 0.004 4.117 77 1.267 2.867 0.005 4.139 78 1.268 2.857 0.005 4.131 79 1.253 2.876 0.003 4.132 80 1.253 2.874 0.003 4.130 81 1.262 2.876 0.004 4.142 82 1.262 2.875 0.004 4.141 83 1.258 2.870 0.003 4.131 84 1.257 2.872 0.003 4.132 85 1.258 2.882 0.003 4.143 86 1.258 2.882 0.003 4.143 87 1.275 2.812 0.004 4.091 88 1.271 2.816 0.004 4.091 89 1.254 2.878 0.003 4.134 90 1.254 2.878 0.003 4.135 91 1.266 2.843 0.004 4.113 92 1.264 2.849 0.004 4.117 93 1.267 2.867 0.005 4.140 94 1.268 2.857 0.005 4.131 95 1.253 2.875 0.003 4.132 96 1.253 2.873 0.003 4.130 97 1.248 2.854 0.006 4.108 98 1.265 2.769 0.004 4.038 99 0.699 0.981 0.202 1.882 100 0.950 2.167 0.023 3.141 101 0.687 1.601 0.020 2.308 102 0.685 1.573 0.020 2.278 103 0.674 1.524 0.018 2.216 104 0.674 1.513 0.039 2.226 105 0.676 1.519 0.040 2.235 106 0.173 0.003 0.000 0.176 107 0.175 0.003 0.000 0.177 108 0.166 0.002 0.000 0.169 109 0.166 0.002 0.000 0.168 110 0.171 0.003 0.000 0.174 111 0.171 0.003 0.000 0.174 112 0.162 0.002 0.000 0.165 113 0.165 0.002 0.000 0.168 114 0.164 0.002 0.000 0.167 115 0.166 0.002 0.000 0.168 116 0.169 0.002 0.000 0.172 117 0.173 0.002 0.000 0.175 118 0.172 0.002 0.000 0.175 119 0.172 0.002 0.000 0.174 120 0.166 0.002 0.000 0.168 121 0.136 0.004 0.000 0.140 122 0.106 0.002 0.000 0.108 -------------------------------------------------- tot 158.89 393.78 49.30 601.97 total amount of memory used by VASP MPI-rank0 672187. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 23804. kBytes fftplans : 30894. kBytes grid : 90339. kBytes one-center: 1897. kBytes wavefun : 495253. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 555.320 User time (sec): 434.876 System time (sec): 120.444 Elapsed time (sec): 557.234 Maximum memory used (kb): 1202996. Average memory used (kb): N/A Minor page faults: 281859 Major page faults: 0 Voluntary context switches: 18673