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 16:45:19 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 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 23 2.36 5 0.857 0.542 0.437- 51 1.66 6 2.36 27 2.36 18 2.38 6 0.104 0.538 0.307- 44 1.68 5 2.36 26 2.36 9 2.36 7 0.849 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36 8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 0.193- 4 2.34 28 2.36 6 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.338 0.661 0.519- 76 1.60 43 1.66 78 1.66 74 1.73 80 1.93 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.851 0.537 0.949- 55 1.68 7 2.35 17 2.35 37 2.36 17 0.101 0.542 0.824- 48 1.65 16 2.35 36 2.36 20 2.40 18 0.851 0.464 0.561- 2 2.37 20 2.38 5 2.38 40 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.466 0.692- 18 2.38 38 2.38 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 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 25 2.35 4 2.36 32 2.36 38 2.38 24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.355 0.542 0.433- 43 1.64 27 2.34 6 2.36 38 2.39 27 0.607 0.540 0.310- 52 1.68 26 2.34 5 2.36 30 2.37 28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.602 0.460 0.196- 25 2.34 7 2.36 28 2.37 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.37 36 0.350 0.537 0.952- 47 1.68 28 2.34 17 2.36 37 2.36 37 0.599 0.540 0.824- 56 1.64 36 2.36 16 2.36 40 2.38 38 0.351 0.465 0.562- 40 2.38 20 2.38 23 2.38 26 2.39 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.692- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.599 0.660 0.744- 77 1.59 75 1.59 56 1.63 74 1.72 43 0.364 0.596 0.515- 26 1.64 11 1.66 44 0.112 0.590 0.210- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.047- 62 1.01 36 1.68 48 0.129 0.603 0.776- 63 0.98 17 1.65 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.862 0.592 0.534- 66 0.98 5 1.66 52 0.615 0.591 0.212- 67 1.01 27 1.68 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 0.862 0.590 0.044- 70 1.01 16 1.68 56 0.597 0.596 0.745- 42 1.63 37 1.64 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.012 0.594 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.071 0.624 0.711- 48 0.98 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.946 0.622 0.524- 51 0.98 67 0.514 0.594 0.152- 52 1.01 68 0.434 0.175 0.601- 45 1.01 69 0.683 0.174 0.156- 54 1.00 70 0.763 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 0.438 0.752 0.654- 79 0.96 74 0.450 0.687 0.645- 42 1.72 11 1.73 75 0.793 0.679 0.719- 42 1.59 76 0.293 0.678 0.381- 11 1.60 77 0.548 0.680 0.879- 42 1.59 78 0.136 0.667 0.572- 11 1.66 79 0.434 0.790 0.661- 73 0.96 80 0.567 0.691 0.490- 11 1.93 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) 0.849068310 0.307621530 0.062851640 0.849677530 0.385210760 0.444488350 0.099014830 0.307361080 0.192641820 0.099013800 0.383476170 0.317587820 0.857273680 0.541602280 0.437288850 0.104321300 0.537942400 0.307489320 0.848641870 0.458813330 0.066065420 0.845419140 0.229701280 0.442079390 0.099787350 0.458675950 0.192721750 0.095240530 0.228960060 0.313882440 0.338235190 0.661230350 0.519375260 0.849503980 0.307961540 0.564943140 0.849447540 0.384246600 0.939159000 0.099318110 0.308927470 0.694167290 0.100053660 0.387351570 0.813006400 0.850641940 0.537140060 0.949471440 0.100896630 0.541966830 0.824256900 0.850930470 0.464131790 0.561266670 0.845436010 0.228965710 0.942552120 0.100136450 0.466173040 0.691938840 0.095586120 0.230015830 0.815005020 0.349094560 0.307624720 0.062912460 0.349497900 0.385370880 0.443816720 0.599124050 0.307741150 0.192612170 0.600106000 0.383701120 0.318134420 0.355411890 0.541555080 0.433403900 0.606550710 0.539676480 0.310199960 0.352234820 0.458760130 0.067839550 0.345258190 0.229489230 0.441883730 0.601773440 0.459829090 0.196303590 0.595400310 0.229327550 0.313969170 0.348868690 0.307889210 0.564704660 0.350368040 0.384434070 0.939776650 0.599103890 0.308351130 0.693530060 0.599802190 0.386388560 0.812357770 0.349794890 0.536768780 0.951549260 0.598850920 0.539953540 0.823533080 0.350562760 0.464785800 0.561780860 0.345573410 0.228949290 0.942672640 0.600897890 0.464601370 0.691648990 0.595437930 0.229667650 0.814792060 0.598591030 0.659682520 0.744411650 0.363977340 0.596282690 0.514830280 0.112055380 0.589586530 0.210112630 0.334477730 0.178050860 0.540655980 0.084149070 0.177217690 0.215987460 0.364170210 0.589030230 0.046546470 0.129342300 0.603187610 0.775814910 0.334317420 0.177387770 0.041028900 0.084486880 0.179345990 0.714151500 0.862358570 0.592416780 0.533918640 0.614548150 0.591065840 0.212157440 0.834230620 0.178334360 0.541015350 0.584538890 0.177641690 0.215917110 0.861676720 0.589760740 0.043899130 0.597330150 0.595519940 0.745162320 0.834433000 0.177405530 0.040894350 0.584345500 0.178787780 0.714508990 0.012332930 0.593664740 0.149937860 0.933434110 0.175143260 0.601265790 0.183151190 0.173743810 0.155812210 0.263465480 0.593782600 0.105762110 0.070937560 0.623626290 0.710827800 0.933388600 0.173880420 0.101107520 0.184003370 0.175685830 0.654299030 0.945526740 0.621595190 0.524436430 0.514101350 0.594376420 0.151949490 0.433574000 0.174692750 0.600908540 0.683498100 0.174108770 0.155721130 0.762681630 0.594156200 0.104751000 0.433326840 0.173969040 0.101221290 0.683695650 0.175393120 0.654420570 0.437585060 0.751687150 0.654433450 0.449608120 0.686883750 0.644525640 0.793396920 0.678951540 0.719412600 0.292661930 0.677984650 0.380509480 0.548113260 0.680258710 0.878567070 0.136114790 0.667328430 0.572216140 0.434119810 0.789519260 0.661463320 0.566939390 0.690957370 0.490029130 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) 0.84906831 0.30762153 0.06285164 0.84967753 0.38521076 0.44448835 0.09901483 0.30736108 0.19264182 0.09901380 0.38347617 0.31758782 0.85727368 0.54160228 0.43728885 0.10432130 0.53794240 0.30748932 0.84864187 0.45881333 0.06606542 0.84541914 0.22970128 0.44207939 0.09978735 0.45867595 0.19272175 0.09524053 0.22896006 0.31388244 0.33823519 0.66123035 0.51937526 0.84950398 0.30796154 0.56494314 0.84944754 0.38424660 0.93915900 0.09931811 0.30892747 0.69416729 0.10005366 0.38735157 0.81300640 0.85064194 0.53714006 0.94947144 0.10089663 0.54196683 0.82425690 0.85093047 0.46413179 0.56126667 0.84543601 0.22896571 0.94255212 0.10013645 0.46617304 0.69193884 0.09558612 0.23001583 0.81500502 0.34909456 0.30762472 0.06291246 0.34949790 0.38537088 0.44381672 0.59912405 0.30774115 0.19261217 0.60010600 0.38370112 0.31813442 0.35541189 0.54155508 0.43340390 0.60655071 0.53967648 0.31019996 0.35223482 0.45876013 0.06783955 0.34525819 0.22948923 0.44188373 0.60177344 0.45982909 0.19630359 0.59540031 0.22932755 0.31396917 0.34886869 0.30788921 0.56470466 0.35036804 0.38443407 0.93977665 0.59910389 0.30835113 0.69353006 0.59980219 0.38638856 0.81235777 0.34979489 0.53676878 0.95154926 0.59885092 0.53995354 0.82353308 0.35056276 0.46478580 0.56178086 0.34557341 0.22894929 0.94267264 0.60089789 0.46460137 0.69164899 0.59543793 0.22966765 0.81479206 0.59859103 0.65968252 0.74441165 0.36397734 0.59628269 0.51483028 0.11205538 0.58958653 0.21011263 0.33447773 0.17805086 0.54065598 0.08414907 0.17721769 0.21598746 0.36417021 0.58903023 0.04654647 0.12934230 0.60318761 0.77581491 0.33431742 0.17738777 0.04102890 0.08448688 0.17934599 0.71415150 0.86235857 0.59241678 0.53391864 0.61454815 0.59106584 0.21215744 0.83423062 0.17833436 0.54101535 0.58453889 0.17764169 0.21591711 0.86167672 0.58976074 0.04389913 0.59733015 0.59551994 0.74516232 0.83443300 0.17740553 0.04089435 0.58434550 0.17878778 0.71450899 0.01233293 0.59366474 0.14993786 0.93343411 0.17514326 0.60126579 0.18315119 0.17374381 0.15581221 0.26346548 0.59378260 0.10576211 0.07093756 0.62362629 0.71082780 0.93338860 0.17388042 0.10110752 0.18400337 0.17568583 0.65429903 0.94552674 0.62159519 0.52443643 0.51410135 0.59437642 0.15194949 0.43357400 0.17469275 0.60090854 0.68349810 0.17410877 0.15572113 0.76268163 0.59415620 0.10475100 0.43332684 0.17396904 0.10122129 0.68369565 0.17539312 0.65442057 0.43758506 0.75168715 0.65443345 0.44960812 0.68688375 0.64452564 0.79339692 0.67895154 0.71941260 0.29266193 0.67798465 0.38050948 0.54811326 0.68025871 0.87856707 0.13611479 0.66732843 0.57221614 0.43411981 0.78951926 0.66146332 0.56693939 0.69095737 0.49002913 position of ions in cartesian coordinates (Angst): 6.50649537 7.79088439 0.68113956 6.51116388 9.75592475 4.81703582 0.75876054 7.78428818 2.08770949 0.75875265 9.71199418 3.44178178 6.56937394 13.71672766 4.73901296 0.79942455 13.62403681 3.33234171 6.50322751 11.61999816 0.71596813 6.47853141 5.81746056 4.79092929 0.76468044 11.61651884 2.08857571 0.72983771 5.79868827 3.40162561 2.59193008 16.74645209 5.62860473 6.50983395 7.79949555 6.12243569 6.50940144 9.73150624 10.17791026 0.76108461 7.82395889 7.52287141 0.76672120 9.81014333 8.81076174 6.51855425 13.60371659 10.28966886 0.77318097 13.72596033 8.93268633 6.52076528 11.75469454 6.08259283 6.47866069 5.79883136 10.21468239 0.76735563 11.80639165 7.49872111 0.73248600 5.82542691 8.83242130 2.67514652 7.79096518 0.68179869 2.67823736 9.75997998 4.80975719 4.59114751 7.79391391 2.08738817 4.59867229 9.71769131 3.44770542 2.72355685 13.71553227 4.69691075 4.64805875 13.66795447 3.36171762 2.69921065 11.61865080 0.73519484 2.64574804 5.81209014 4.78880887 4.61145005 11.64572350 2.12739304 4.56261212 5.80799540 3.40256553 2.67341566 7.79766371 6.11985122 2.68490533 9.73625414 10.18460390 4.59099302 7.80936239 7.51596558 4.59634416 9.78575395 8.80373237 2.68051322 13.59431348 10.31218673 4.58905449 13.67497134 8.92484211 2.68639749 11.77125813 6.08816524 2.64816360 5.79841551 10.21598849 4.60474062 11.76658722 7.49557993 4.56290040 5.81660884 8.83011340 4.58706292 16.70725144 8.06738260 2.78919475 15.10157466 5.57934960 0.85869158 14.93198638 2.27704520 2.56313629 4.50935169 5.85922943 0.64484274 4.48825066 2.34071226 2.79067274 14.91789741 0.50443620 0.99116298 15.27645005 8.40770789 2.56190782 4.49255814 0.44464086 0.64743141 4.54215241 7.73944548 6.60833996 15.00366585 5.78621512 4.70934393 14.96945168 2.29920534 6.39279266 4.51653167 5.86312401 4.47937997 4.49898897 2.33994986 6.60311487 14.93639845 0.47574629 4.57740067 15.08225710 8.07551780 6.39434352 4.49300793 0.44318270 4.47789800 4.52801507 7.74331970 0.09450848 15.03527194 1.62491557 7.15299893 4.43571323 6.51607370 1.40350588 4.40027048 1.68857743 2.01896232 15.03825688 1.14617148 0.54360162 15.79408415 7.70342568 7.15265018 4.40373029 1.09572848 1.41003622 4.44945447 7.09080871 7.24566596 15.74264410 5.68345395 3.93961006 15.05329609 1.64671613 3.32252092 4.42430353 6.51220208 5.23771429 4.40951353 1.68759037 5.84450560 15.04771875 1.13521382 3.32062691 4.40597470 1.09696144 5.23922814 4.44204124 7.09212587 3.35325807 19.03737910 7.09226545 3.44539198 17.39615523 6.98489194 6.07987994 17.19526249 7.79646139 2.24269764 17.17077484 4.12368017 4.20024672 17.22836814 9.52125977 1.04306125 16.90089328 6.20125509 3.32670352 19.99552268 7.16844998 4.34451324 17.49932454 5.31057309 -------------------------------------------------------------------------------------------------------- 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 810220. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9205. 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 2357 Maximum index for augmentation-charges 4212 (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) : 0.2102179E+04 (-0.1160314E+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 = 23607.23810060 -Hartree energ DENC = -37783.56107740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13759451 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01415317 eigenvalues EBANDS = -531.73741439 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2102.17870938 eV energy without entropy = 2102.16455621 energy(sigma->0) = 2102.17399166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2240132E+04 (-0.2150885E+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 = 23607.23810060 -Hartree energ DENC = -37783.56107740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13759451 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01894059 eigenvalues EBANDS = -2771.87447276 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -137.95356157 eV energy without entropy = -137.97250216 energy(sigma->0) = -137.95987510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3264868E+03 (-0.3215195E+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 = 23607.23810060 -Hartree energ DENC = -37783.56107740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13759451 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03070524 eigenvalues EBANDS = -3098.31163853 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.44037316 eV energy without entropy = -464.40966792 energy(sigma->0) = -464.43013808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1271494E+02 (-0.1266708E+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 = 23607.23810060 -Hartree energ DENC = -37783.56107740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13759451 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03078853 eigenvalues EBANDS = -3111.02649449 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.15531241 eV energy without entropy = -477.12452389 energy(sigma->0) = -477.14504957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.4883509E+00 (-0.4880616E+00) number of electron 326.0000016 magnetization augmentation part 12.2390491 magnetization Broyden mixing: rms(total) = 0.42894E+01 rms(broyden)= 0.42860E+01 rms(prec ) = 0.44845E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23607.23810060 -Hartree energ DENC = -37783.56107740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13759451 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03083672 eigenvalues EBANDS = -3111.51479723 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.64366334 eV energy without entropy = -477.61282662 energy(sigma->0) = -477.63338443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2911863E+02 (-0.1479939E+02) number of electron 326.0000006 magnetization augmentation part 9.3689187 magnetization Broyden mixing: rms(total) = 0.27193E+01 rms(broyden)= 0.27168E+01 rms(prec ) = 0.27729E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8966 0.8966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23607.23810060 -Hartree energ DENC = -38192.30887543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.62233528 PAW double counting = 19899.64310913 -19230.77499612 entropy T*S EENTRO = 0.03717584 eigenvalues EBANDS = -2693.86375411 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.52503061 eV energy without entropy = -448.56220645 energy(sigma->0) = -448.53742256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2733161E+01 (-0.2522014E+01) number of electron 326.0000015 magnetization augmentation part 8.8547451 magnetization Broyden mixing: rms(total) = 0.12696E+01 rms(broyden)= 0.12693E+01 rms(prec ) = 0.13012E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0987 1.0987 1.0987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23607.23810060 -Hartree energ DENC = -38234.05525333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.34512347 PAW double counting = 26814.39869832 -26145.35952031 entropy T*S EENTRO = -0.02148379 eigenvalues EBANDS = -2653.21940900 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79186983 eV energy without entropy = -445.77038604 energy(sigma->0) = -445.78470857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.5028376E+00 (-0.1173263E+01) number of electron 326.0000026 magnetization augmentation part 9.4661101 magnetization Broyden mixing: rms(total) = 0.98271E+00 rms(broyden)= 0.97844E+00 rms(prec ) = 0.10945E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0413 1.5767 0.7737 0.7737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23607.23810060 -Hartree energ DENC = -38240.73457090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.88428532 PAW double counting = 30701.16594438 -30031.42763990 entropy T*S EENTRO = -0.02103347 eigenvalues EBANDS = -2649.28166767 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.29470744 eV energy without entropy = -446.27367398 energy(sigma->0) = -446.28769629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2424 total energy-change (2. order) :-0.2246235E-01 (-0.5727442E+00) number of electron 326.0000011 magnetization augmentation part 9.0935247 magnetization Broyden mixing: rms(total) = 0.64970E+00 rms(broyden)= 0.64339E+00 rms(prec ) = 0.70156E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0993 2.2011 0.8972 0.8972 0.4019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23607.23810060 -Hartree energ DENC = -38268.51654257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.77163985 PAW double counting = 32576.56541215 -31907.24009642 entropy T*S EENTRO = 0.00354513 eigenvalues EBANDS = -2624.02110274 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.31716979 eV energy without entropy = -446.32071492 energy(sigma->0) = -446.31835150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) : 0.3156415E+00 (-0.1235240E+00) number of electron 326.0000009 magnetization augmentation part 9.0300724 magnetization Broyden mixing: rms(total) = 0.54119E+00 rms(broyden)= 0.54089E+00 rms(prec ) = 0.60275E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1055 2.2785 1.0349 1.0349 0.5896 0.5896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23607.23810060 -Hartree energ DENC = -38296.87825306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30359036 PAW double counting = 34677.67202699 -34008.46392810 entropy T*S EENTRO = 0.00340447 eigenvalues EBANDS = -2597.75834376 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.00152829 eV energy without entropy = -446.00493275 energy(sigma->0) = -446.00266311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2232 total energy-change (2. order) : 0.6627712E+00 (-0.6117605E-01) number of electron 326.0000012 magnetization augmentation part 9.0875784 magnetization Broyden mixing: rms(total) = 0.32939E+00 rms(broyden)= 0.32932E+00 rms(prec ) = 0.37613E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0914 2.4041 1.1443 1.1443 0.6983 0.6983 0.4591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23607.23810060 -Hartree energ DENC = -38297.69575747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32649342 PAW double counting = 34633.90243730 -33964.40906888 entropy T*S EENTRO = -0.00989248 eigenvalues EBANDS = -2596.57294375 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.33875705 eV energy without entropy = -445.32886457 energy(sigma->0) = -445.33545955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.7941869E-01 (-0.1414030E+00) number of electron 326.0000018 magnetization augmentation part 9.2598762 magnetization Broyden mixing: rms(total) = 0.18902E+00 rms(broyden)= 0.18454E+00 rms(prec ) = 0.20723E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0896 2.5069 1.4198 0.9596 0.9596 0.6651 0.6651 0.4509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23607.23810060 -Hartree energ DENC = -38300.44186062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.44661248 PAW double counting = 34638.69708965 -33969.10779646 entropy T*S EENTRO = -0.06443098 eigenvalues EBANDS = -2593.90892724 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.25933836 eV energy without entropy = -445.19490738 energy(sigma->0) = -445.23786137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1647485E-01 (-0.9237007E-02) number of electron 326.0000015 magnetization augmentation part 9.1733510 magnetization Broyden mixing: rms(total) = 0.11156E+00 rms(broyden)= 0.11017E+00 rms(prec ) = 0.12640E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0047 2.5033 1.5056 0.9173 0.9173 0.6960 0.6960 0.4972 0.3052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23607.23810060 -Hartree energ DENC = -38302.78657763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.72456393 PAW double counting = 34745.58989177 -34076.03376365 entropy T*S EENTRO = -0.01896702 eigenvalues EBANDS = -2591.87093541 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.27581321 eV energy without entropy = -445.25684619 energy(sigma->0) = -445.26949087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.1192715E-01 (-0.1237860E-02) number of electron 326.0000015 magnetization augmentation part 9.1835427 magnetization Broyden mixing: rms(total) = 0.61033E-01 rms(broyden)= 0.61000E-01 rms(prec ) = 0.69566E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1772 2.6035 2.6035 1.0162 1.0162 0.7944 0.7944 0.6741 0.6741 0.4184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23607.23810060 -Hartree energ DENC = -38303.22233878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.73163789 PAW double counting = 34732.90165520 -34063.33518593 entropy T*S EENTRO = -0.02557746 eigenvalues EBANDS = -2591.43405179 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.26388606 eV energy without entropy = -445.23830860 energy(sigma->0) = -445.25536024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.2904897E-02 (-0.1438492E-02) number of electron 326.0000016 magnetization augmentation part 9.2025417 magnetization Broyden mixing: rms(total) = 0.25980E-01 rms(broyden)= 0.24950E-01 rms(prec ) = 0.28691E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1393 2.7619 2.4074 1.0663 1.0663 0.8386 0.8386 0.6700 0.6700 0.6577 0.4166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23607.23810060 -Hartree energ DENC = -38305.15382996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84266020 PAW double counting = 34678.35410997 -34008.76530522 entropy T*S EENTRO = -0.04161989 eigenvalues EBANDS = -2589.62278087 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.26679096 eV energy without entropy = -445.22517107 energy(sigma->0) = -445.25291766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2218839E-02 (-0.4041604E-03) number of electron 326.0000015 magnetization augmentation part 9.1855163 magnetization Broyden mixing: rms(total) = 0.34245E-01 rms(broyden)= 0.34064E-01 rms(prec ) = 0.39645E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0807 2.7631 2.4409 1.0736 1.0736 0.8448 0.8448 0.7060 0.7060 0.5020 0.4662 0.4662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23607.23810060 -Hartree energ DENC = -38305.61861643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88323656 PAW double counting = 34697.85937404 -34028.28137509 entropy T*S EENTRO = -0.03054865 eigenvalues EBANDS = -2589.20105503 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.26900980 eV energy without entropy = -445.23846115 energy(sigma->0) = -445.25882692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.8724239E-03 (-0.1333247E-03) number of electron 326.0000015 magnetization augmentation part 9.1849075 magnetization Broyden mixing: rms(total) = 0.37034E-01 rms(broyden)= 0.37025E-01 rms(prec ) = 0.42323E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1267 2.8514 2.4439 1.0723 1.0723 1.0824 1.0824 0.7501 0.7364 0.7364 0.6367 0.6367 0.4191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23607.23810060 -Hartree energ DENC = -38305.89489348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89172427 PAW double counting = 34695.72777360 -34026.15249069 entropy T*S EENTRO = -0.03028261 eigenvalues EBANDS = -2588.93168813 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.26988223 eV energy without entropy = -445.23959961 energy(sigma->0) = -445.25978802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.9938925E-03 (-0.1800787E-03) number of electron 326.0000016 magnetization augmentation part 9.2065275 magnetization Broyden mixing: rms(total) = 0.23354E-01 rms(broyden)= 0.22761E-01 rms(prec ) = 0.26518E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1084 2.8017 2.4379 1.2213 1.2213 1.0989 1.0989 0.7787 0.7787 0.6318 0.6318 0.7407 0.4185 0.5485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23607.23810060 -Hartree energ DENC = -38306.11658113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88530047 PAW double counting = 34676.23855262 -34006.65721316 entropy T*S EENTRO = -0.04198555 eigenvalues EBANDS = -2588.69892419 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.27087612 eV energy without entropy = -445.22889057 energy(sigma->0) = -445.25688094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1075731E-02 (-0.8373740E-04) number of electron 326.0000016 magnetization augmentation part 9.2048445 magnetization Broyden mixing: rms(total) = 0.14063E-01 rms(broyden)= 0.14063E-01 rms(prec ) = 0.16388E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1988 3.0782 2.4416 1.7418 1.7418 1.1508 1.1508 0.8522 0.8522 0.7154 0.7154 0.6210 0.6210 0.6822 0.4187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23607.23810060 -Hartree energ DENC = -38306.28459758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89330647 PAW double counting = 34678.70498070 -34009.12996778 entropy T*S EENTRO = -0.03995094 eigenvalues EBANDS = -2588.53569753 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.27195185 eV energy without entropy = -445.23200091 energy(sigma->0) = -445.25863487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.1895398E-02 (-0.5083756E-04) number of electron 326.0000016 magnetization augmentation part 9.2013685 magnetization Broyden mixing: rms(total) = 0.64827E-02 rms(broyden)= 0.64421E-02 rms(prec ) = 0.76379E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1723 3.3325 2.4141 1.6099 1.5771 1.0888 1.0888 0.9853 0.9853 0.7319 0.7319 0.6257 0.6257 0.6845 0.6845 0.4187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23607.23810060 -Hartree energ DENC = -38306.47047823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90782137 PAW double counting = 34685.31533775 -34015.75054782 entropy T*S EENTRO = -0.03839739 eigenvalues EBANDS = -2588.35755773 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.27384725 eV energy without entropy = -445.23544986 energy(sigma->0) = -445.26104812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.4605130E-03 (-0.2028882E-04) number of electron 326.0000016 magnetization augmentation part 9.1983291 magnetization Broyden mixing: rms(total) = 0.51513E-02 rms(broyden)= 0.50510E-02 rms(prec ) = 0.58087E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1666 3.3035 2.4534 1.8340 1.0721 1.0721 1.1735 1.1735 1.1317 0.8555 0.8555 0.7135 0.7135 0.6207 0.6207 0.6544 0.4187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23607.23810060 -Hartree energ DENC = -38306.47434662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91322123 PAW double counting = 34688.06003809 -34018.49464740 entropy T*S EENTRO = -0.03643069 eigenvalues EBANDS = -2588.36211718 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.27430776 eV energy without entropy = -445.23787707 energy(sigma->0) = -445.26216420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.5553659E-03 (-0.1853076E-04) number of electron 326.0000016 magnetization augmentation part 9.2026970 magnetization Broyden mixing: rms(total) = 0.91921E-02 rms(broyden)= 0.91340E-02 rms(prec ) = 0.10654E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2772 4.0323 2.9224 2.4702 1.3266 1.3266 1.0472 1.0472 1.0880 1.0880 0.7239 0.7239 0.6263 0.6263 0.7738 0.7738 0.6970 0.4187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23607.23810060 -Hartree energ DENC = -38306.40588013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90840307 PAW double counting = 34685.62075273 -34016.05171047 entropy T*S EENTRO = -0.03917063 eigenvalues EBANDS = -2588.42723249 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.27486313 eV energy without entropy = -445.23569249 energy(sigma->0) = -445.26180625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.1064247E-02 (-0.2117065E-04) number of electron 326.0000016 magnetization augmentation part 9.2013798 magnetization Broyden mixing: rms(total) = 0.48084E-02 rms(broyden)= 0.48002E-02 rms(prec ) = 0.55194E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3533 5.1308 3.0034 2.4412 1.5594 1.5594 1.0060 1.0060 1.1709 1.1709 0.8807 0.8807 0.6245 0.6245 0.7214 0.7214 0.7654 0.6749 0.4187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23607.23810060 -Hartree energ DENC = -38306.27256303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90763318 PAW double counting = 34689.69041046 -34020.12239472 entropy T*S EENTRO = -0.03809718 eigenvalues EBANDS = -2588.56089089 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.27592737 eV energy without entropy = -445.23783019 energy(sigma->0) = -445.26322831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1736 total energy-change (2. order) :-0.2309032E-03 (-0.8579127E-05) number of electron 326.0000016 magnetization augmentation part 9.1995773 magnetization Broyden mixing: rms(total) = 0.14113E-02 rms(broyden)= 0.13067E-02 rms(prec ) = 0.13943E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3326 5.5043 2.9923 2.5025 1.6090 1.6090 1.0292 1.0292 1.1656 1.1656 0.8680 0.8680 0.7220 0.7220 0.6249 0.6249 0.7543 0.6634 0.4187 0.4464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23607.23810060 -Hartree energ DENC = -38306.18375446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90892705 PAW double counting = 34690.74011741 -34021.17315203 entropy T*S EENTRO = -0.03703564 eigenvalues EBANDS = -2588.65123541 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.27615828 eV energy without entropy = -445.23912263 energy(sigma->0) = -445.26381306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6928758E-04 (-0.4077378E-05) number of electron 326.0000016 magnetization augmentation part 9.1986730 magnetization Broyden mixing: rms(total) = 0.31033E-02 rms(broyden)= 0.30888E-02 rms(prec ) = 0.34299E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3428 5.8368 2.9312 2.4841 1.7268 1.7268 1.1702 1.1702 1.0062 1.0062 0.8734 0.8734 0.7943 0.7943 0.6245 0.6245 0.7159 0.7159 0.4187 0.6814 0.6814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23607.23810060 -Hartree energ DENC = -38306.15282275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90976482 PAW double counting = 34691.34958239 -34021.78280589 entropy T*S EENTRO = -0.03659212 eigenvalues EBANDS = -2588.68332881 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.27622756 eV energy without entropy = -445.23963544 energy(sigma->0) = -445.26403019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.3040467E-04 (-0.3205893E-06) number of electron 326.0000016 magnetization augmentation part 9.1986081 magnetization Broyden mixing: rms(total) = 0.29892E-02 rms(broyden)= 0.29885E-02 rms(prec ) = 0.33407E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4396 7.1009 3.1800 2.5779 2.1881 1.4484 1.4484 1.0113 1.0113 1.2059 1.2059 0.8526 0.8526 0.6249 0.6249 0.7228 0.7228 0.4187 0.8136 0.8136 0.7033 0.7033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23607.23810060 -Hartree energ DENC = -38306.12445556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90963020 PAW double counting = 34690.44179111 -34020.87454413 entropy T*S EENTRO = -0.03657705 eigenvalues EBANDS = -2588.71207734 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.27625797 eV energy without entropy = -445.23968091 energy(sigma->0) = -445.26406562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.5539939E-04 (-0.1523414E-05) number of electron 326.0000016 magnetization augmentation part 9.1995744 magnetization Broyden mixing: rms(total) = 0.47168E-03 rms(broyden)= 0.42599E-03 rms(prec ) = 0.46624E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4120 7.2329 2.8214 2.5497 2.5497 1.3768 1.2994 1.2994 1.0001 1.0001 1.0491 1.0491 0.9141 0.9141 0.7238 0.7238 0.6251 0.6251 0.4187 0.8006 0.8006 0.6584 0.6324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23607.23810060 -Hartree energ DENC = -38306.00545139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90656381 PAW double counting = 34688.44747563 -34018.87841473 entropy T*S EENTRO = -0.03706701 eigenvalues EBANDS = -2588.82939449 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.27631337 eV energy without entropy = -445.23924636 energy(sigma->0) = -445.26395770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.6211743E-05 (-0.2199173E-06) number of electron 326.0000016 magnetization augmentation part 9.1995744 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23607.23810060 -Hartree energ DENC = -38305.99676412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90664078 PAW double counting = 34688.22913218 -34018.66031167 entropy T*S EENTRO = -0.03717096 eigenvalues EBANDS = -2588.83782059 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.27631958 eV energy without entropy = -445.23914862 energy(sigma->0) = -445.26392926 -------------------------------------------------------------------------------------------------------- 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 -89.7051 2 -89.7322 3 -89.7006 4 -89.7013 5 -89.8600 6 -89.8402 7 -89.5625 8 -90.0520 9 -89.5742 10 -90.0443 11 -90.6575 12 -89.6766 13 -89.7155 14 -89.6973 15 -89.7924 16 -89.8155 17 -89.8540 18 -89.6902 19 -90.0390 20 -89.7369 21 -90.0534 22 -89.7025 23 -89.7612 24 -89.7053 25 -89.7011 26 -89.9166 27 -89.8309 28 -89.5411 29 -90.0590 30 -89.5719 31 -90.0453 32 -89.6876 33 -89.7172 34 -89.6851 35 -89.7630 36 -89.7912 37 -89.9902 38 -89.7308 39 -90.0393 40 -89.7295 41 -90.0496 42 -90.6141 43 -76.3849 44 -76.6064 45 -76.8417 46 -76.8383 47 -76.5591 48 -76.3045 49 -76.8396 50 -76.8456 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3.33234 -0.030911 0.026550 -0.040739 6.50323 11.62000 0.71597 0.040300 0.003189 -0.010037 6.47853 5.81746 4.79093 -0.000567 -0.000221 0.010191 0.76468 11.61652 2.08858 0.013599 0.033886 0.062998 0.72984 5.79869 3.40163 0.000613 -0.001420 -0.007546 2.59193 16.74645 5.62860 0.529267 -0.208180 -0.230915 6.50983 7.79950 6.12244 0.001266 -0.000046 -0.006829 6.50940 9.73151 10.17791 0.010906 -0.004772 0.006899 0.76108 7.82396 7.52287 0.005556 0.018177 0.006904 0.76672 9.81014 8.81076 0.010335 0.032068 -0.045604 6.51855 13.60372 10.28967 -0.053006 0.048031 0.014598 0.77318 13.72596 8.93269 0.075689 0.330749 -0.033419 6.52077 11.75469 6.08259 0.005385 -0.013343 0.041403 6.47866 5.79883 10.21468 -0.000045 -0.000640 0.008671 0.76736 11.80639 7.49872 0.010382 0.001725 -0.019737 0.73249 5.82543 8.83242 0.001164 0.004519 -0.007896 2.67515 7.79097 0.68180 -0.000613 -0.002130 -0.004383 2.67824 9.75998 4.80976 -0.011232 0.072729 0.062291 4.59115 7.79391 2.08739 -0.001658 -0.004482 0.004892 4.59867 9.71769 3.44771 -0.013239 0.022302 -0.011768 2.72356 13.71553 4.69691 0.006476 0.091381 0.044848 4.64806 13.66795 3.36172 0.079703 -0.024715 -0.109509 2.69921 11.61865 0.73519 -0.004345 -0.026932 -0.003307 2.64575 5.81209 4.78881 0.002728 0.014978 0.010228 4.61145 11.64572 2.12739 0.023677 -0.000812 -0.019438 4.56261 5.80800 3.40257 0.000513 -0.010377 -0.002837 2.67342 7.79766 6.11985 0.002438 0.040065 -0.022857 2.68491 9.73625 10.18460 -0.007382 -0.016693 0.006888 4.59099 7.80936 7.51597 -0.004392 -0.001972 0.006771 4.59634 9.78575 8.80373 -0.008162 -0.005653 -0.008587 2.68051 13.59431 10.31219 0.066475 -0.004720 0.038327 4.58905 13.67497 8.92484 -0.000247 -0.149920 0.094882 2.68640 11.77126 6.08817 -0.008087 -0.011301 0.007756 2.64816 5.79842 10.21599 0.001717 -0.000586 0.007574 4.60474 11.76659 7.49558 -0.023319 0.022732 -0.004748 4.56290 5.81661 8.83011 0.000292 -0.003774 -0.009831 4.58706 16.70725 8.06738 -0.010237 0.181246 0.087861 2.78919 15.10157 5.57935 -0.001055 0.058575 0.085403 0.85869 14.93199 2.27705 -0.001671 -0.013504 0.011317 2.56314 4.50935 5.85923 0.006486 0.013704 0.002214 0.64484 4.48825 2.34071 0.005886 0.000314 -0.000742 2.79067 14.91790 0.50444 -0.012738 -0.040142 0.001838 0.99116 15.27645 8.40771 0.010002 -0.191942 -0.159941 2.56191 4.49256 0.44464 0.005327 -0.000031 0.002213 0.64743 4.54215 7.73945 0.005845 0.001085 -0.001734 6.60834 15.00367 5.78622 0.060560 -0.072947 -0.000145 4.70934 14.96945 2.29921 0.010433 -0.036430 -0.008582 6.39279 4.51653 5.86312 0.005880 -0.000251 0.000404 4.47938 4.49899 2.33995 0.003990 -0.002294 -0.003563 6.60311 14.93640 0.47575 -0.028675 -0.009579 0.022096 4.57740 15.08226 8.07552 -0.000251 -0.019592 -0.080326 6.39434 4.49301 0.44318 0.003986 -0.001394 0.002040 4.47790 4.52802 7.74332 0.007593 0.000236 -0.001007 0.09451 15.03527 1.62492 -0.017074 -0.023006 0.004125 7.15300 4.43571 6.51607 -0.003842 0.000184 -0.004295 1.40351 4.40027 1.68858 -0.003022 0.000395 0.002076 2.01896 15.03826 1.14617 0.005423 0.024040 0.005488 0.54360 15.79408 7.70343 0.035758 -0.216409 0.216317 7.15265 4.40373 1.09573 -0.002327 0.000118 -0.003831 1.41004 4.44945 7.09081 -0.003268 0.001843 0.002829 7.24567 15.74264 5.68345 -0.090234 0.042743 -0.117999 3.93961 15.05330 1.64672 0.003646 0.007964 0.029495 3.32252 4.42430 6.51220 -0.001546 0.005189 -0.004458 5.23771 4.40951 1.68759 -0.002736 0.000785 0.001831 5.84451 15.04772 1.13521 -0.003209 0.007021 -0.011101 3.32063 4.40597 1.09696 -0.002762 -0.000372 -0.002492 5.23923 4.44204 7.09213 -0.002252 -0.002657 0.002231 3.35326 19.03738 7.09227 -0.010069 -0.243088 0.070936 3.44539 17.39616 6.98489 -0.210719 0.099498 0.429272 6.07988 17.19526 7.79646 -0.058372 0.004260 -0.105370 2.24270 17.17077 4.12368 -0.090819 0.256920 -0.128047 4.20025 17.22837 9.52126 -0.042553 -0.023114 0.124083 1.04306 16.90089 6.20126 -0.100010 -0.053840 0.001843 3.32670 19.99552 7.16845 -0.039304 0.544634 0.030701 4.34451 17.49932 5.31057 -0.226444 -0.598611 -0.395496 ----------------------------------------------------------------------------------- total drift: 0.063231 0.002706 0.087841 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.2763195796 eV energy without entropy= -445.2391486201 energy(sigma->0) = -445.26392926 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.724 0.925 0.057 1.706 2 0.723 0.928 0.061 1.713 3 0.724 0.926 0.057 1.707 4 0.723 0.933 0.062 1.718 5 0.705 0.921 0.162 1.788 6 0.710 0.924 0.152 1.786 7 0.726 0.940 0.060 1.726 8 0.706 0.915 0.148 1.769 9 0.726 0.938 0.059 1.723 10 0.706 0.916 0.148 1.771 11 0.602 0.903 0.467 1.972 12 0.725 0.927 0.057 1.709 13 0.723 0.932 0.062 1.717 14 0.725 0.923 0.057 1.705 15 0.724 0.917 0.059 1.700 16 0.712 0.925 0.152 1.789 17 0.705 0.915 0.167 1.787 18 0.726 0.920 0.056 1.702 19 0.706 0.917 0.149 1.772 20 0.726 0.912 0.054 1.692 21 0.706 0.915 0.148 1.770 22 0.724 0.925 0.057 1.706 23 0.724 0.922 0.060 1.706 24 0.724 0.925 0.057 1.706 25 0.723 0.933 0.063 1.719 26 0.703 0.920 0.171 1.794 27 0.711 0.923 0.152 1.786 28 0.726 0.942 0.060 1.728 29 0.706 0.914 0.148 1.769 30 0.726 0.937 0.059 1.721 31 0.706 0.916 0.148 1.771 32 0.725 0.925 0.057 1.707 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.060 1.707 36 0.711 0.927 0.152 1.791 37 0.705 0.916 0.168 1.789 38 0.725 0.914 0.055 1.694 39 0.706 0.917 0.149 1.772 40 0.725 0.918 0.055 1.698 41 0.706 0.915 0.148 1.770 42 0.627 0.959 0.492 2.078 43 1.236 2.968 0.005 4.209 44 1.247 2.936 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.935 0.009 4.192 48 1.242 2.943 0.009 4.195 49 1.247 2.931 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.244 2.940 0.010 4.194 52 1.247 2.934 0.009 4.190 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.934 0.009 4.191 56 1.236 2.978 0.005 4.219 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 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 0.137 0.006 0.000 0.143 63 0.144 0.006 0.000 0.150 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 0.006 0.000 0.152 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 0.137 0.007 0.001 0.145 74 1.028 2.027 0.008 3.063 75 1.474 3.750 0.006 5.230 76 1.474 3.753 0.006 5.233 77 1.475 3.748 0.006 5.229 78 1.471 3.754 0.004 5.229 79 1.471 3.752 0.007 5.230 80 1.493 3.636 0.003 5.132 -------------------------------------------------- tot 61.82 110.33 5.01 177.16 total amount of memory used by VASP MPI-rank0 810220. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9205. 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): 787.107 User time (sec): 785.199 System time (sec): 1.908 Elapsed time (sec): 787.227 Maximum memory used (kb): 1611976. Average memory used (kb): N/A Minor page faults: 170757 Major page faults: 0 Voluntary context switches: 9057