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 2024.09.19 20:57:15 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 = 200 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 = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE 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 F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 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 = 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 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (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 0.849 0.308 0.063- 13 2.36 3 2.37 24 2.37 19 2.38 2 0.850 0.385 0.444- 4 2.35 25 2.35 12 2.35 18 2.37 3 0.099 0.308 0.193- 4 2.36 22 2.37 1 2.37 10 2.39 4 0.099 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36 5 0.856 0.540 0.437- 51 1.68 6 2.35 27 2.35 18 2.37 6 0.102 0.537 0.307- 44 1.69 26 2.35 9 2.35 5 2.35 7 0.851 0.459 0.065- 13 2.34 30 2.35 9 2.35 16 2.37 8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.100 0.459 0.192- 4 2.34 6 2.35 28 2.35 7 2.35 10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.39 11 0.319 0.655 0.521- 76 1.59 43 1.60 78 1.61 74 1.76 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.938- 7 2.34 35 2.35 15 2.35 1 2.36 14 0.100 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39 15 0.100 0.388 0.813- 13 2.35 33 2.36 14 2.37 20 2.39 16 0.851 0.538 0.948- 55 1.69 17 2.35 37 2.36 7 2.37 17 0.106 0.542 0.827- 48 1.68 36 2.33 16 2.35 20 2.40 18 0.851 0.464 0.564- 20 2.37 40 2.37 2 2.37 5 2.37 19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.467 0.693- 38 2.37 18 2.37 15 2.39 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 3 2.37 24 2.37 39 2.38 23 0.349 0.386 0.444- 4 2.35 25 2.35 32 2.36 38 2.36 24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.37 31 2.39 25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.355 0.538 0.430- 43 1.69 6 2.35 27 2.35 38 2.38 27 0.609 0.538 0.309- 52 1.69 26 2.35 5 2.35 30 2.36 28 0.352 0.458 0.069- 36 2.34 33 2.34 9 2.35 30 2.35 29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.603 0.459 0.193- 25 2.34 28 2.35 7 2.35 27 2.36 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39 32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.34 35 2.35 15 2.36 22 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.813- 33 2.35 13 2.35 34 2.36 40 2.38 36 0.352 0.536 0.953- 47 1.69 17 2.33 28 2.34 37 2.35 37 0.598 0.539 0.824- 56 1.68 36 2.35 16 2.36 40 2.39 38 0.349 0.464 0.564- 40 2.36 23 2.36 20 2.37 26 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.691- 38 2.36 18 2.37 35 2.38 37 2.39 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.601 0.659 0.738- 77 1.59 75 1.59 56 1.60 74 1.79 43 0.352 0.593 0.518- 11 1.60 26 1.69 44 0.111 0.590 0.212- 59 1.01 6 1.69 45 0.335 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.365 0.589 0.047- 62 1.01 36 1.69 48 0.143 0.602 0.765- 63 0.97 17 1.68 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.01 21 1.69 51 0.858 0.592 0.533- 66 0.98 5 1.68 52 0.614 0.591 0.214- 67 1.01 27 1.69 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.860 0.590 0.044- 70 1.01 16 1.69 56 0.593 0.595 0.743- 42 1.60 37 1.68 57 0.835 0.177 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.151- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.594 0.106- 47 1.01 63 0.047 0.619 0.723- 48 0.97 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.936 0.622 0.517- 51 0.98 67 0.513 0.594 0.153- 52 1.01 68 0.434 0.175 0.601- 45 1.01 69 0.684 0.174 0.156- 54 1.00 70 0.761 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.430 0.755 0.657- 79 0.98 74 0.475 0.687 0.616- 80 1.48 11 1.76 42 1.79 75 0.794 0.679 0.716- 42 1.59 76 0.316 0.681 0.388- 11 1.59 77 0.534 0.684 0.864- 42 1.59 78 0.128 0.669 0.574- 11 1.61 79 0.428 0.793 0.668- 73 0.98 80 0.610 0.698 0.522- 74 1.48 LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 3.3049549138 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 25.3262000000, 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 orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 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 orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 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 : 2103.2651 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 position of ions in fractional coordinates (direct lattice) 0.849238010 0.307714040 0.063285870 0.849817470 0.385195680 0.444312110 0.099244920 0.307568330 0.192514670 0.099275380 0.383631010 0.318340720 0.856297690 0.540098360 0.437126460 0.101995340 0.537335250 0.307089090 0.850732140 0.459045360 0.064978380 0.845372410 0.229789420 0.442077940 0.099547460 0.458613830 0.192298020 0.095244460 0.229072450 0.314062670 0.319013350 0.655294490 0.521348770 0.849512930 0.308034260 0.565306030 0.849911720 0.384224890 0.938407810 0.099561430 0.309167160 0.693797210 0.100147120 0.387607110 0.812637120 0.851459320 0.538123410 0.947754010 0.105670590 0.542017900 0.827325770 0.851109920 0.463563040 0.563607760 0.845393870 0.229040260 0.942469760 0.099860980 0.466647410 0.692778770 0.095614530 0.230139720 0.815017660 0.349147930 0.307666910 0.063273000 0.349105660 0.385725240 0.444087530 0.599106090 0.307865480 0.192620400 0.599873590 0.383998190 0.318689800 0.354648700 0.537815010 0.429942210 0.608893400 0.538457190 0.308508220 0.351667620 0.458141970 0.068787370 0.345259430 0.229787830 0.441912630 0.602892860 0.459262160 0.193189990 0.595343850 0.229336330 0.314168830 0.348925620 0.308290450 0.564627650 0.349720350 0.384249440 0.939270710 0.598932740 0.308427640 0.693098110 0.599337220 0.386265860 0.812920780 0.351720260 0.536090860 0.953028680 0.598143780 0.539167920 0.824368030 0.349167730 0.463635310 0.564242680 0.345537530 0.229012950 0.942622400 0.600164560 0.464222100 0.690977530 0.595342790 0.229747970 0.814816890 0.600754420 0.658757050 0.738192690 0.351615350 0.593079780 0.517755080 0.110837820 0.590214240 0.211992300 0.334722580 0.178216220 0.540591090 0.084353300 0.177202680 0.216203420 0.364904730 0.589183460 0.046889810 0.143333510 0.601771700 0.765335870 0.334482700 0.177315650 0.040891990 0.084708610 0.179243840 0.714452570 0.857608860 0.591874560 0.533443010 0.613556450 0.591327990 0.213670860 0.834465500 0.178270440 0.540882430 0.584689610 0.177551770 0.216074440 0.860297770 0.590479430 0.044233010 0.593158400 0.595484540 0.742735650 0.834568400 0.177331620 0.040721780 0.584632940 0.178685600 0.714754500 0.011951180 0.593136030 0.150570530 0.933488540 0.175284680 0.601335980 0.183159360 0.173887710 0.155794640 0.263968660 0.593797300 0.105624170 0.047171930 0.619129000 0.723060390 0.933403960 0.174003390 0.101111990 0.183998830 0.175803600 0.654329240 0.936282810 0.621529240 0.516862030 0.513467670 0.593713990 0.152793560 0.433709150 0.174951380 0.600952680 0.683518100 0.174238990 0.155675240 0.761412360 0.594165580 0.105286590 0.433315840 0.174073960 0.101303680 0.683786450 0.175476430 0.654430880 0.429670860 0.754736590 0.657494900 0.474809050 0.686651190 0.615679570 0.793840700 0.679435350 0.716037000 0.315837360 0.681440080 0.388471260 0.533718690 0.683524000 0.863913490 0.127660040 0.669289000 0.573643620 0.428019560 0.793071490 0.667708090 0.610207920 0.698014510 0.521661260 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 1 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000 Length of vectors 0.065247746 0.039484802 0.046137123 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.065248 0.000000 0.000000 1.000000 0.000000 0.000000 0.046137 1.000000 0.065248 0.000000 0.046137 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204 number of dos NEDOS = 301 number of ions NIONS = 80 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 272160 max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525 dimension x,y,z NGX = 40 NGY = 126 NGZ = 54 dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108 support grid NGXF= 80 NGYF= 252 NGZF= 108 ions per type = 42 16 15 1 6 NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 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. 12.50 41.30 17.67*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 eV augmentation charge cutoff NELM = 200; 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 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= -0.134E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 28.09 16.00 1.00 14.00 19.00 Ionic Valenz ZVAL = 4.00 6.00 1.00 5.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.32 0.75 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 326.0000 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 = 0.12E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 26.29 177.42 Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331 Thomas-Fermi vector in A = 1.999610 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 41 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 : 2103.27 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.06524775 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.04613712 0.250 0.06524775 0.00000000 0.04613712 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.50000000 0.00000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.84923801 0.30771404 0.06328587 0.84981747 0.38519568 0.44431211 0.09924492 0.30756833 0.19251467 0.09927538 0.38363101 0.31834072 0.85629769 0.54009836 0.43712646 0.10199534 0.53733525 0.30708909 0.85073214 0.45904536 0.06497838 0.84537241 0.22978942 0.44207794 0.09954746 0.45861383 0.19229802 0.09524446 0.22907245 0.31406267 0.31901335 0.65529449 0.52134877 0.84951293 0.30803426 0.56530603 0.84991172 0.38422489 0.93840781 0.09956143 0.30916716 0.69379721 0.10014712 0.38760711 0.81263712 0.85145932 0.53812341 0.94775401 0.10567059 0.54201790 0.82732577 0.85110992 0.46356304 0.56360776 0.84539387 0.22904026 0.94246976 0.09986098 0.46664741 0.69277877 0.09561453 0.23013972 0.81501766 0.34914793 0.30766691 0.06327300 0.34910566 0.38572524 0.44408753 0.59910609 0.30786548 0.19262040 0.59987359 0.38399819 0.31868980 0.35464870 0.53781501 0.42994221 0.60889340 0.53845719 0.30850822 0.35166762 0.45814197 0.06878737 0.34525943 0.22978783 0.44191263 0.60289286 0.45926216 0.19318999 0.59534385 0.22933633 0.31416883 0.34892562 0.30829045 0.56462765 0.34972035 0.38424944 0.93927071 0.59893274 0.30842764 0.69309811 0.59933722 0.38626586 0.81292078 0.35172026 0.53609086 0.95302868 0.59814378 0.53916792 0.82436803 0.34916773 0.46363531 0.56424268 0.34553753 0.22901295 0.94262240 0.60016456 0.46422210 0.69097753 0.59534279 0.22974797 0.81481689 0.60075442 0.65875705 0.73819269 0.35161535 0.59307978 0.51775508 0.11083782 0.59021424 0.21199230 0.33472258 0.17821622 0.54059109 0.08435330 0.17720268 0.21620342 0.36490473 0.58918346 0.04688981 0.14333351 0.60177170 0.76533587 0.33448270 0.17731565 0.04089199 0.08470861 0.17924384 0.71445257 0.85760886 0.59187456 0.53344301 0.61355645 0.59132799 0.21367086 0.83446550 0.17827044 0.54088243 0.58468961 0.17755177 0.21607444 0.86029777 0.59047943 0.04423301 0.59315840 0.59548454 0.74273565 0.83456840 0.17733162 0.04072178 0.58463294 0.17868560 0.71475450 0.01195118 0.59313603 0.15057053 0.93348854 0.17528468 0.60133598 0.18315936 0.17388771 0.15579464 0.26396866 0.59379730 0.10562417 0.04717193 0.61912900 0.72306039 0.93340396 0.17400339 0.10111199 0.18399883 0.17580360 0.65432924 0.93628281 0.62152924 0.51686203 0.51346767 0.59371399 0.15279356 0.43370915 0.17495138 0.60095268 0.68351810 0.17423899 0.15567524 0.76141236 0.59416558 0.10528659 0.43331584 0.17407396 0.10130368 0.68378645 0.17547643 0.65443088 0.42967086 0.75473659 0.65749490 0.47480905 0.68665119 0.61567957 0.79384070 0.67943535 0.71603700 0.31583736 0.68144008 0.38847126 0.53371869 0.68352400 0.86391349 0.12766004 0.66928900 0.57364362 0.42801956 0.79307149 0.66770809 0.61020792 0.69801451 0.52166126 position of ions in cartesian coordinates (Angst): 6.50779579 7.79322732 0.68584543 6.51223625 9.75554283 4.81512586 0.76052375 7.78953704 2.08633153 0.76075716 9.71591569 3.44994115 6.56189483 13.67863909 4.73725310 0.78160049 13.60866001 3.32800431 6.51924546 11.62587460 0.70418760 6.47817332 5.81969281 4.79091358 0.76284214 11.61494558 2.08398364 0.72986782 5.80153468 3.40357881 2.44463120 16.59611931 5.64999217 6.50990253 7.80133728 6.12636843 6.51295850 9.73095641 10.16976942 0.76294919 7.83002933 7.51886075 0.76743740 9.81661519 8.80675976 6.52481792 13.62862111 10.27105662 0.80976430 13.72725374 8.96594447 6.52214043 11.74029026 6.10796383 6.47833777 5.80071943 10.21378983 0.76524468 11.81840564 7.50782365 0.73270370 5.82856458 8.83255829 2.67555550 7.79203370 0.68570595 2.67523158 9.76895457 4.81269203 4.59100988 7.79706272 2.08747736 4.59689131 9.72521496 3.45372422 2.71770845 13.62081051 4.65939551 4.66601101 13.63707449 3.34338379 2.69486414 11.60299516 0.74546661 2.64575754 5.81965254 4.78912207 4.62002828 11.63136532 2.09365015 4.56217946 5.80821776 3.40472929 2.67385192 7.80782559 6.11901665 2.67994201 9.73157817 10.17912089 4.58968148 7.81130010 7.51128442 4.59278105 9.78264642 8.80983385 2.69526752 13.57714434 10.32821959 4.58363560 13.65507458 8.93389068 2.67570723 11.74212059 6.11484463 2.64788865 5.80002777 10.21544403 4.59912104 11.75698175 7.48830315 4.56217133 5.81864304 8.83038249 4.60364120 16.68381280 7.99998611 2.69446359 15.02045712 5.61104642 0.84936130 14.94788389 2.29741567 2.56501260 4.51353963 5.85852620 0.64640777 4.48787051 2.34305268 2.79630144 14.92177814 0.50815706 1.09837902 15.24059043 8.29414381 2.56317438 4.49073162 0.44315713 0.64913055 4.53956534 7.74270826 6.57194246 14.98993348 5.78106059 4.70174443 14.97609094 2.31560666 6.39459257 4.51491282 5.86168352 4.48053495 4.49671164 2.34165489 6.59254784 14.95460014 0.47936463 4.54543214 15.08136056 8.04921935 6.39538111 4.49113607 0.44131252 4.48010068 4.52542724 7.74598035 0.09158309 15.02188172 1.63177198 7.15341603 4.43929486 6.51683436 1.40356849 4.40391492 1.68838702 2.02281824 15.03862918 1.14467659 0.36148322 15.68018488 7.83599344 7.15276789 4.40684466 1.09577692 1.41000143 4.45243713 7.09113610 7.17482880 15.74097384 5.60136820 3.93475410 15.03651925 1.65586354 3.32355659 4.43085364 6.51268044 5.23786755 4.41281151 1.68709305 5.83477906 15.04795631 1.14101815 3.32054261 4.40863193 1.09785432 5.23992394 4.44415116 7.09223760 3.29261077 19.11460983 7.12544318 3.63850923 17.39026537 6.67227958 6.08328067 17.20751556 7.75987914 2.42029327 17.25828775 4.20996405 4.08993969 17.31106553 9.36245511 0.97827165 16.95054707 6.21672506 3.27995669 20.08548717 7.23612618 4.67608431 17.67805508 5.65337871 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176 k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184 maximum and minimum number of plane-waves per node : 38281 38132 maximum number of plane-waves: 38281 maximum index in each direction: IXMAX= 12 IYMAX= 41 IZMAX= 17 IXMIN= -12 IYMIN= -41 IZMIN= -18 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 50 to avoid them WARNING: aliasing errors must be expected set NGY to 168 to avoid them WARNING: aliasing errors must be expected set NGZ to 72 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 810232. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9217. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2365 Maximum index for augmentation-charges 4209 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2101077E+04 (-0.1160377E+05) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23448.38741881 -Hartree energ DENC = -37625.38916458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.34350093 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02355092 eigenvalues EBANDS = -532.32813192 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2101.07742521 eV energy without entropy = 2101.10097613 energy(sigma->0) = 2101.08527552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.2237665E+04 (-0.2149402E+04) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23448.38741881 -Hartree energ DENC = -37625.38916458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.34350093 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00588631 eigenvalues EBANDS = -2770.02234738 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.58735302 eV energy without entropy = -136.59323932 energy(sigma->0) = -136.58931512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.3257991E+03 (-0.3225382E+03) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23448.38741881 -Hartree energ DENC = -37625.38916458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.34350093 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00326071 eigenvalues EBANDS = -3095.81883014 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.38646138 eV energy without entropy = -462.38972209 energy(sigma->0) = -462.38754828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1243233E+02 (-0.1237219E+02) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23448.38741881 -Hartree energ DENC = -37625.38916458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.34350093 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00344360 eigenvalues EBANDS = -3108.25134603 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.81879438 eV energy without entropy = -474.82223798 energy(sigma->0) = -474.81994225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.4481911E+00 (-0.4477742E+00) number of electron 326.0000167 magnetization augmentation part 11.8124099 magnetization Broyden mixing: rms(total) = 0.42129E+01 rms(broyden)= 0.42087E+01 rms(prec ) = 0.43669E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23448.38741881 -Hartree energ DENC = -37625.38916458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.34350093 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00345189 eigenvalues EBANDS = -3108.69954539 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.26698544 eV energy without entropy = -475.27043733 energy(sigma->0) = -475.26813607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.2922929E+02 (-0.1258971E+02) number of electron 326.0000154 magnetization augmentation part 9.4730683 magnetization Broyden mixing: rms(total) = 0.24840E+01 rms(broyden)= 0.24831E+01 rms(prec ) = 0.25106E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0694 1.0694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23448.38741881 -Hartree energ DENC = -38016.97293864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.19327790 PAW double counting = 19899.19465014 -19229.72587502 entropy T*S EENTRO = 0.00384976 eigenvalues EBANDS = -2706.99994880 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.03769165 eV energy without entropy = -446.04154140 energy(sigma->0) = -446.03897490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.1523881E+00 (-0.1574440E+01) number of electron 326.0000154 magnetization augmentation part 8.9187066 magnetization Broyden mixing: rms(total) = 0.10506E+01 rms(broyden)= 0.10504E+01 rms(prec ) = 0.10755E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1971 1.1971 1.1971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23448.38741881 -Hartree energ DENC = -38084.59067284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.03184189 PAW double counting = 28251.36766970 -27581.94958079 entropy T*S EENTRO = 0.00329696 eigenvalues EBANDS = -2645.32192772 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.19007977 eV energy without entropy = -446.19337674 energy(sigma->0) = -446.19117876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) : 0.5016615E+00 (-0.1839243E+00) number of electron 326.0000154 magnetization augmentation part 9.1401321 magnetization Broyden mixing: rms(total) = 0.44870E+00 rms(broyden)= 0.44865E+00 rms(prec ) = 0.46212E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4725 1.0389 1.0389 2.3397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23448.38741881 -Hartree energ DENC = -38099.30694285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.97339521 PAW double counting = 31611.44642605 -30941.78815805 entropy T*S EENTRO = 0.00316635 eigenvalues EBANDS = -2632.28559801 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.68841828 eV energy without entropy = -445.69158463 energy(sigma->0) = -445.68947373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.5117993E-01 (-0.5134794E-01) number of electron 326.0000154 magnetization augmentation part 9.1974333 magnetization Broyden mixing: rms(total) = 0.84476E-01 rms(broyden)= 0.84442E-01 rms(prec ) = 0.89801E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4323 2.4994 1.0904 1.0904 1.0492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23448.38741881 -Hartree energ DENC = -38145.87361293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.11582072 PAW double counting = 34655.40934334 -33985.95222436 entropy T*S EENTRO = 0.00318963 eigenvalues EBANDS = -2589.60904776 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.63723834 eV energy without entropy = -445.64042797 energy(sigma->0) = -445.63830155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.9128264E-02 (-0.1261924E-01) number of electron 326.0000154 magnetization augmentation part 9.1538058 magnetization Broyden mixing: rms(total) = 0.50126E-01 rms(broyden)= 0.50085E-01 rms(prec ) = 0.53838E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4539 2.4063 1.7434 0.9808 1.0694 1.0694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23448.38741881 -Hartree energ DENC = -38156.59032577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86850802 PAW double counting = 35042.21802886 -34372.72026913 entropy T*S EENTRO = 0.00318150 eigenvalues EBANDS = -2579.69478311 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.64636661 eV energy without entropy = -445.64954811 energy(sigma->0) = -445.64742711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.4216863E-02 (-0.1970333E-02) number of electron 326.0000154 magnetization augmentation part 9.1677935 magnetization Broyden mixing: rms(total) = 0.18588E-01 rms(broyden)= 0.18572E-01 rms(prec ) = 0.22367E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4408 2.5217 1.9788 1.0883 0.9697 1.0432 1.0432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23448.38741881 -Hartree energ DENC = -38155.53414497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.74478956 PAW double counting = 34899.29095198 -34229.67060687 entropy T*S EENTRO = 0.00316834 eigenvalues EBANDS = -2580.75403453 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65058347 eV energy without entropy = -445.65375181 energy(sigma->0) = -445.65163958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.2438561E-02 (-0.5679116E-03) number of electron 326.0000154 magnetization augmentation part 9.1707986 magnetization Broyden mixing: rms(total) = 0.11569E-01 rms(broyden)= 0.11565E-01 rms(prec ) = 0.14839E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4991 2.8010 2.4540 0.9398 1.1066 1.1066 1.0427 1.0427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23448.38741881 -Hartree energ DENC = -38158.03066484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90377795 PAW double counting = 34898.23478533 -34228.61272710 entropy T*S EENTRO = 0.00316702 eigenvalues EBANDS = -2578.42065342 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65302203 eV energy without entropy = -445.65618905 energy(sigma->0) = -445.65407770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.2475832E-02 (-0.3432859E-03) number of electron 326.0000154 magnetization augmentation part 9.1644756 magnetization Broyden mixing: rms(total) = 0.69135E-02 rms(broyden)= 0.69059E-02 rms(prec ) = 0.92844E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4072 2.6862 2.3405 1.0370 1.0370 1.0843 1.0843 0.9940 0.9940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23448.38741881 -Hartree energ DENC = -38159.96172973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01195673 PAW double counting = 34881.51265622 -34211.88457140 entropy T*S EENTRO = 0.00316312 eigenvalues EBANDS = -2576.60626581 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65549786 eV energy without entropy = -445.65866098 energy(sigma->0) = -445.65655223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.8041156E-03 (-0.5312347E-04) number of electron 326.0000154 magnetization augmentation part 9.1670352 magnetization Broyden mixing: rms(total) = 0.48814E-02 rms(broyden)= 0.48791E-02 rms(prec ) = 0.74064E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4059 2.7773 2.1928 1.6548 1.0273 1.0273 1.1279 1.1279 0.9730 0.7448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23448.38741881 -Hartree energ DENC = -38159.75090929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.00153269 PAW double counting = 34874.96964194 -34205.34351664 entropy T*S EENTRO = 0.00316321 eigenvalues EBANDS = -2576.80550692 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65630198 eV energy without entropy = -445.65946519 energy(sigma->0) = -445.65735638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.2026792E-02 (-0.5038350E-04) number of electron 326.0000154 magnetization augmentation part 9.1672328 magnetization Broyden mixing: rms(total) = 0.30653E-02 rms(broyden)= 0.30625E-02 rms(prec ) = 0.50054E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4973 3.4178 2.4243 2.2533 0.9946 0.9946 1.0670 1.0670 1.1193 0.9003 0.7343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23448.38741881 -Hartree energ DENC = -38160.13316684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02905453 PAW double counting = 34866.12292247 -34196.50759366 entropy T*S EENTRO = 0.00316307 eigenvalues EBANDS = -2576.44200135 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65832877 eV energy without entropy = -445.66149184 energy(sigma->0) = -445.65938313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.2365984E-02 (-0.4230049E-04) number of electron 326.0000154 magnetization augmentation part 9.1677246 magnetization Broyden mixing: rms(total) = 0.28533E-02 rms(broyden)= 0.28522E-02 rms(prec ) = 0.35877E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5381 3.8597 2.5799 2.4111 1.0097 1.0097 1.0584 1.0584 1.0832 1.0832 0.9718 0.7934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23448.38741881 -Hartree energ DENC = -38160.21120237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03740680 PAW double counting = 34853.73864922 -34184.12431005 entropy T*S EENTRO = 0.00316175 eigenvalues EBANDS = -2576.37369313 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66069475 eV energy without entropy = -445.66385651 energy(sigma->0) = -445.66174867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1102014E-02 (-0.3169078E-04) number of electron 326.0000154 magnetization augmentation part 9.1693017 magnetization Broyden mixing: rms(total) = 0.19752E-02 rms(broyden)= 0.19731E-02 rms(prec ) = 0.23669E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5598 4.3555 2.5725 2.4222 1.2813 1.2813 1.0133 1.0133 0.9816 0.9816 0.9916 0.9115 0.9115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23448.38741881 -Hartree energ DENC = -38159.94770374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03185410 PAW double counting = 34859.06672890 -34189.45031461 entropy T*S EENTRO = 0.00316158 eigenvalues EBANDS = -2576.63481603 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66179677 eV energy without entropy = -445.66495835 energy(sigma->0) = -445.66285063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.5276859E-03 (-0.1280778E-04) number of electron 326.0000154 magnetization augmentation part 9.1686807 magnetization Broyden mixing: rms(total) = 0.19085E-02 rms(broyden)= 0.19069E-02 rms(prec ) = 0.21187E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6414 5.2996 2.7621 2.2020 2.2020 1.0066 1.0066 0.9990 0.9990 1.0721 1.0721 1.0165 0.8501 0.8501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23448.38741881 -Hartree energ DENC = -38159.78071381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03437199 PAW double counting = 34869.39175962 -34199.77560821 entropy T*S EENTRO = 0.00316171 eigenvalues EBANDS = -2576.80458877 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66232445 eV energy without entropy = -445.66548616 energy(sigma->0) = -445.66337836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1584 total energy-change (2. order) :-0.2321239E-03 (-0.3851970E-05) number of electron 326.0000154 magnetization augmentation part 9.1684232 magnetization Broyden mixing: rms(total) = 0.13064E-02 rms(broyden)= 0.13061E-02 rms(prec ) = 0.14385E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7298 6.5695 3.0068 2.3653 2.3653 1.0773 1.0773 0.9600 0.9600 1.0118 1.0118 1.0152 1.0152 0.8912 0.8912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23448.38741881 -Hartree energ DENC = -38159.58421701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03040532 PAW double counting = 34871.79919666 -34202.18249594 entropy T*S EENTRO = 0.00316184 eigenvalues EBANDS = -2576.99790047 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66255658 eV energy without entropy = -445.66571842 energy(sigma->0) = -445.66361052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.1157717E-03 (-0.4561643E-05) number of electron 326.0000154 magnetization augmentation part 9.1684823 magnetization Broyden mixing: rms(total) = 0.57934E-03 rms(broyden)= 0.57792E-03 rms(prec ) = 0.66429E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6838 6.7048 3.0334 2.3705 2.3705 1.0592 1.0592 0.9937 0.9937 1.0055 1.0055 1.0588 1.0588 0.9142 0.9142 0.7143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23448.38741881 -Hartree energ DENC = -38159.41171487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02786718 PAW double counting = 34872.45487308 -34202.83765138 entropy T*S EENTRO = 0.00316203 eigenvalues EBANDS = -2577.16850142 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66267235 eV energy without entropy = -445.66583438 energy(sigma->0) = -445.66372636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.3901434E-04 (-0.6333554E-06) number of electron 326.0000154 magnetization augmentation part 9.1682898 magnetization Broyden mixing: rms(total) = 0.46240E-03 rms(broyden)= 0.46228E-03 rms(prec ) = 0.53308E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6861 6.9708 3.1065 2.4828 2.2358 1.0519 1.0519 1.3171 1.3171 0.9257 0.9257 0.9933 0.9933 0.8870 0.8870 0.9157 0.9157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23448.38741881 -Hartree energ DENC = -38159.34953512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02788386 PAW double counting = 34871.63437761 -34202.01722576 entropy T*S EENTRO = 0.00316201 eigenvalues EBANDS = -2577.23066699 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66271136 eV energy without entropy = -445.66587338 energy(sigma->0) = -445.66376537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1160 total energy-change (2. order) :-0.4060282E-04 (-0.3411063E-06) number of electron 326.0000154 magnetization augmentation part 9.1682770 magnetization Broyden mixing: rms(total) = 0.29957E-03 rms(broyden)= 0.29947E-03 rms(prec ) = 0.35679E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7213 7.4009 3.1391 2.4060 2.4060 1.9467 1.0447 1.0447 0.9863 0.9863 1.1690 1.1690 1.0372 1.0372 0.9399 0.9399 0.8045 0.8045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23448.38741881 -Hartree energ DENC = -38159.25846839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02729343 PAW double counting = 34870.43696372 -34200.81958680 entropy T*S EENTRO = 0.00316198 eigenvalues EBANDS = -2577.32140893 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66275197 eV energy without entropy = -445.66591395 energy(sigma->0) = -445.66380596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.3225227E-04 (-0.1975454E-06) number of electron 326.0000154 magnetization augmentation part 9.1682688 magnetization Broyden mixing: rms(total) = 0.18597E-03 rms(broyden)= 0.18589E-03 rms(prec ) = 0.22365E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7593 7.6426 3.6221 2.6754 2.2762 2.2762 1.0666 1.0666 1.2915 1.2915 0.9587 0.9587 1.0238 1.0238 0.9782 0.9361 0.9361 0.8220 0.8220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23448.38741881 -Hartree energ DENC = -38159.16646957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02682587 PAW double counting = 34868.91373410 -34199.29645205 entropy T*S EENTRO = 0.00316193 eigenvalues EBANDS = -2577.41287752 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66278422 eV energy without entropy = -445.66594615 energy(sigma->0) = -445.66383820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.1928123E-04 (-0.2631601E-06) number of electron 326.0000154 magnetization augmentation part 9.1682864 magnetization Broyden mixing: rms(total) = 0.12058E-03 rms(broyden)= 0.12038E-03 rms(prec ) = 0.13945E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7651 7.8344 4.0417 2.8799 2.3167 2.3167 1.0627 1.0627 1.2264 1.2264 0.9870 0.9870 1.0952 1.0952 0.9389 0.9389 0.9398 0.9050 0.8411 0.8411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23448.38741881 -Hartree energ DENC = -38159.08899217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02622818 PAW double counting = 34868.55731281 -34198.94022554 entropy T*S EENTRO = 0.00316191 eigenvalues EBANDS = -2577.48958171 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66280350 eV energy without entropy = -445.66596541 energy(sigma->0) = -445.66385747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.7274270E-05 (-0.9651653E-07) number of electron 326.0000154 magnetization augmentation part 9.1682864 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23448.38741881 -Hartree energ DENC = -38159.05707847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02623074 PAW double counting = 34868.61828898 -34199.00110580 entropy T*S EENTRO = 0.00316191 eigenvalues EBANDS = -2577.52160116 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66281077 eV energy without entropy = -445.66597268 energy(sigma->0) = -445.66386474 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -89.3084 2 -89.3442 3 -89.3043 4 -89.3254 5 -89.6503 6 -89.6074 7 -89.2248 8 -89.6603 9 -89.2215 10 -89.6542 11 -91.4819 12 -89.2662 13 -89.3172 14 -89.2858 15 -89.3806 16 -89.6017 17 -89.5936 18 -89.3496 19 -89.6546 20 -89.3756 21 -89.6653 22 -89.3009 23 -89.3700 24 -89.3100 25 -89.3289 26 -89.8347 27 -89.6042 28 -89.1870 29 -89.6637 30 -89.2219 31 -89.6550 32 -89.2770 33 -89.3241 34 -89.2791 35 -89.3717 36 -89.5195 37 -89.8357 38 -89.3845 39 -89.6492 40 -89.3996 41 -89.6623 42 -91.3557 43 -77.0023 44 -76.5056 45 -76.4738 46 -76.4749 47 -76.4492 48 -76.3977 49 -76.4741 50 -76.4790 51 -76.4991 52 -76.4751 53 -76.4660 54 -76.4744 55 -76.4922 56 -76.9154 57 -76.4793 58 -76.4698 59 -39.7080 60 -39.7828 61 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2.00000 86 -5.9069 2.00000 87 -5.8674 2.00000 88 -5.7721 2.00000 89 -5.6689 2.00000 90 -5.6104 2.00000 91 -5.4623 2.00000 92 -5.3727 2.00000 93 -5.3397 2.00000 94 -5.2299 2.00000 95 -5.2105 2.00000 96 -5.1563 2.00000 97 -5.1007 2.00000 98 -5.0652 2.00000 99 -4.9465 2.00000 100 -4.8384 2.00000 101 -4.7956 2.00000 102 -4.7346 2.00000 103 -4.6153 2.00000 104 -4.5313 2.00000 105 -4.5066 2.00000 106 -4.4952 2.00000 107 -4.4783 2.00000 108 -4.3727 2.00000 109 -4.3202 2.00000 110 -4.2750 2.00000 111 -4.2366 2.00000 112 -4.2059 2.00000 113 -4.1685 2.00000 114 -4.1646 2.00000 115 -4.1556 2.00000 116 -4.0822 2.00000 117 -4.0578 2.00000 118 -4.0310 2.00000 119 -3.9800 2.00000 120 -3.8959 2.00000 121 -3.8775 2.00000 122 -3.7360 2.00000 123 -3.6787 2.00000 124 -3.6188 2.00000 125 -3.5984 2.00000 126 -3.4006 2.00000 127 -3.3290 2.00000 128 -3.2620 2.00000 129 -3.2570 2.00000 130 -3.2242 2.00000 131 -3.1556 2.00000 132 -3.1393 2.00000 133 -3.1356 2.00000 134 -3.1015 2.00000 135 -3.0480 2.00000 136 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-.161E+02 -.255E-03 -.583E-03 0.345E-03 0.363E+02 -.815E+03 -.515E+02 -.369E+02 0.863E+03 0.569E+02 0.551E+00 -.498E+02 -.552E+01 0.832E-04 -.793E-03 -.875E-04 -.228E+03 -.825E+03 0.311E+03 0.257E+03 0.837E+03 -.339E+03 -.290E+02 -.117E+02 0.272E+02 0.163E-03 -.100E-02 0.130E-03 ----------------------------------------------------------------------------------------------- -.602E+02 0.433E+02 0.256E+02 -.227E-12 0.455E-12 0.114E-12 0.602E+02 -.432E+02 -.255E+02 0.342E-03 -.196E-02 0.594E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50780 7.79323 0.68585 -0.000540 0.011597 0.032188 6.51224 9.75554 4.81513 -0.004693 -0.017955 -0.037635 0.76052 7.78954 2.08633 -0.001437 -0.007431 -0.018782 0.76076 9.71592 3.44994 -0.012695 -0.008044 0.047993 6.56189 13.67864 4.73725 0.008702 -0.032112 -0.042121 0.78160 13.60866 3.32800 0.060518 0.011801 0.034198 6.51925 11.62587 0.70419 0.000565 0.029256 -0.024425 6.47817 5.81969 4.79091 0.003281 -0.005732 -0.012583 0.76284 11.61495 2.08398 -0.008691 -0.023141 -0.078265 0.72987 5.80153 3.40358 0.001977 0.006230 0.011772 2.44463 16.59612 5.64999 -0.278585 0.295495 0.001998 6.50990 7.80134 6.12637 0.007804 -0.011048 0.034923 6.51296 9.73096 10.16977 0.001590 -0.007775 -0.061126 0.76295 7.83003 7.51886 0.004312 -0.010924 -0.041593 0.76744 9.81662 8.80676 -0.009134 -0.041102 0.054707 6.52482 13.62862 10.27106 -0.032154 0.013856 0.015861 0.80976 13.72725 8.96594 0.088901 0.103802 -0.080518 6.52214 11.74029 6.10796 -0.012404 0.005155 0.047633 6.47834 5.80072 10.21379 0.004140 0.005574 -0.009951 0.76524 11.81841 7.50782 -0.015458 -0.067062 -0.011849 0.73270 5.82856 8.83256 0.004167 0.004970 0.011473 2.67556 7.79203 0.68571 0.005496 -0.013256 0.037858 2.67523 9.76895 4.81269 0.015121 -0.072078 -0.084444 4.59101 7.79706 2.08748 0.002344 0.000100 -0.018024 4.59689 9.72521 3.45372 0.018806 -0.000845 0.042503 2.71771 13.62081 4.65940 -0.038634 0.074224 0.038851 4.66601 13.63707 3.34338 -0.080415 0.034467 0.084620 2.69486 11.60300 0.74547 0.020256 -0.008235 0.050471 2.64576 5.81965 4.78912 -0.002117 -0.002475 -0.016757 4.62003 11.63137 2.09365 0.016896 -0.003919 -0.023246 4.56218 5.80822 3.40473 0.001300 0.004435 0.006011 2.67385 7.80783 6.11902 -0.002000 -0.039304 0.045014 2.67994 9.73158 10.17912 0.000616 -0.012362 -0.063473 4.58968 7.81130 7.51128 0.001323 -0.008053 -0.042060 4.59278 9.78265 8.80983 0.014384 -0.014712 0.067551 2.69527 13.57714 10.32822 0.087343 0.040519 -0.008688 4.58364 13.65507 8.93389 0.058798 -0.062693 0.066448 2.67571 11.74212 6.11484 0.011476 0.054859 0.039676 2.64789 5.80003 10.21544 0.000504 -0.005427 -0.011844 4.59912 11.75698 7.48830 0.008595 0.027594 -0.004748 4.56217 5.81864 8.83038 0.000369 -0.008430 0.016554 4.60364 16.68381 7.99999 -0.124061 0.041522 0.000832 2.69446 15.02046 5.61105 -0.063744 -0.251510 -0.204952 0.84936 14.94788 2.29742 -0.019832 -0.050756 0.016890 2.56501 4.51354 5.85853 0.000780 0.023392 0.012368 0.64641 4.48787 2.34305 0.006509 0.020163 -0.006469 2.79630 14.92178 0.50816 0.014924 -0.017694 0.042468 1.09838 15.24059 8.29414 -0.116307 -0.380545 0.075081 2.56317 4.49073 0.44316 0.005759 0.010301 0.006540 0.64913 4.53957 7.74271 0.004745 0.023275 -0.005612 6.57194 14.98993 5.78106 0.138020 0.135148 -0.023635 4.70174 14.97609 2.31561 0.019385 -0.056915 0.011166 6.39459 4.51491 5.86168 0.005888 0.010541 0.007519 4.48053 4.49671 2.34165 0.006353 0.016675 -0.004863 6.59255 14.95460 0.47936 0.016479 0.011368 -0.009500 4.54543 15.08136 8.04922 -0.046256 0.043250 -0.002102 6.39538 4.49114 0.44131 0.008519 0.015411 0.003091 4.48010 4.52543 7.74598 0.007126 0.013586 -0.006871 0.09158 15.02188 1.63177 -0.014491 0.038341 0.012724 7.15342 4.43929 6.51683 -0.001087 -0.001407 -0.004038 1.40357 4.40391 1.68839 -0.002144 0.003515 0.007239 2.02282 15.03863 1.14468 0.000972 0.004820 0.005869 0.36148 15.68018 7.83599 -0.120666 0.110612 -0.028481 7.15277 4.40684 1.09578 -0.004212 0.001298 -0.006211 1.41000 4.45244 7.09114 -0.001072 0.005440 0.005826 7.17483 15.74097 5.60137 -0.219680 -0.102837 -0.009103 3.93475 15.03652 1.65586 -0.000480 0.015273 0.007756 3.32356 4.43085 6.51268 -0.000030 0.007623 -0.003943 5.23787 4.41281 1.68709 -0.004596 0.000524 0.006325 5.83478 15.04796 1.14102 -0.015210 -0.000788 0.003529 3.32054 4.40863 1.09785 -0.002776 0.001047 -0.005992 5.23992 4.44415 7.09224 -0.001623 -0.001067 0.006142 3.29261 19.11461 7.12544 0.019851 0.892629 0.008816 3.63851 17.39027 6.67228 0.362875 0.068215 0.005845 6.08328 17.20752 7.75988 0.184003 -0.054935 0.146881 2.42029 17.25829 4.20996 0.213309 0.005109 -0.041941 4.08994 17.31107 9.36246 -0.151253 0.028990 -0.009526 0.97827 16.95055 6.21673 0.112795 -0.048725 0.012725 3.27996 20.08549 7.23613 -0.043925 -0.878618 -0.051984 4.67608 17.67806 5.65338 -0.125477 0.057910 -0.076578 ----------------------------------------------------------------------------------- total drift: 0.041083 0.055335 0.064651 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.6628107746 eV energy without entropy= -445.6659726820 energy(sigma->0) = -445.66386474 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.723 0.926 0.057 1.706 2 0.722 0.931 0.062 1.715 3 0.723 0.927 0.057 1.707 4 0.722 0.935 0.063 1.720 5 0.705 0.925 0.156 1.785 6 0.707 0.933 0.150 1.790 7 0.724 0.942 0.060 1.726 8 0.706 0.915 0.147 1.768 9 0.723 0.947 0.061 1.731 10 0.706 0.916 0.147 1.770 11 0.631 0.958 0.489 2.077 12 0.724 0.929 0.058 1.711 13 0.722 0.933 0.062 1.718 14 0.724 0.924 0.057 1.706 15 0.722 0.922 0.060 1.704 16 0.709 0.926 0.149 1.784 17 0.707 0.923 0.153 1.783 18 0.723 0.929 0.057 1.709 19 0.706 0.917 0.148 1.770 20 0.724 0.920 0.056 1.699 21 0.706 0.914 0.147 1.768 22 0.723 0.927 0.057 1.708 23 0.722 0.930 0.062 1.714 24 0.723 0.925 0.057 1.706 25 0.722 0.933 0.062 1.718 26 0.709 0.910 0.147 1.765 27 0.708 0.928 0.150 1.786 28 0.723 0.951 0.061 1.735 29 0.706 0.915 0.147 1.768 30 0.723 0.945 0.060 1.728 31 0.706 0.916 0.147 1.770 32 0.724 0.928 0.057 1.709 33 0.722 0.934 0.062 1.718 34 0.724 0.927 0.057 1.709 35 0.722 0.927 0.061 1.710 36 0.708 0.939 0.151 1.798 37 0.706 0.910 0.152 1.768 38 0.722 0.930 0.058 1.710 39 0.706 0.917 0.148 1.771 40 0.722 0.925 0.057 1.704 41 0.706 0.915 0.148 1.769 42 0.627 0.955 0.490 2.072 43 1.238 2.970 0.006 4.214 44 1.248 2.931 0.009 4.188 45 1.247 2.931 0.009 4.187 46 1.247 2.930 0.009 4.187 47 1.247 2.935 0.009 4.191 48 1.250 2.929 0.010 4.189 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.187 51 1.246 2.934 0.010 4.190 52 1.248 2.931 0.009 4.188 53 1.247 2.931 0.009 4.187 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.189 56 1.236 2.974 0.005 4.214 57 1.247 2.931 0.009 4.187 58 1.247 2.931 0.009 4.187 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.138 0.006 0.000 0.144 63 0.152 0.006 0.000 0.158 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.149 0.006 0.000 0.155 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.134 0.006 0.000 0.141 74 1.002 2.034 0.018 3.054 75 1.474 3.754 0.006 5.234 76 1.475 3.749 0.006 5.230 77 1.476 3.748 0.006 5.229 78 1.473 3.754 0.005 5.232 79 1.472 3.736 0.007 5.215 80 1.495 3.631 0.009 5.135 -------------------------------------------------- tot 61.81 110.45 4.99 177.26 total amount of memory used by VASP MPI-rank0 810232. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9217. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 713.054 User time (sec): 711.422 System time (sec): 1.632 Elapsed time (sec): 713.149 Maximum memory used (kb): 1596508. Average memory used (kb): N/A Minor page faults: 165260 Major page faults: 0 Voluntary context switches: 7585