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 2024.09.28 23:25:13 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 = 0.77 1.11 0.73 0.75 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE 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 N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (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 H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.356 0.542 0.414- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.352 0.430 0.560- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.449 0.473 0.395- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.635 0.651 0.349- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.603 0.556 0.501- 57 1.10 56 1.10 55 1.10 12 1.87 6 0.647 0.756 0.502- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.333 0.515 0.525- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.418 0.553 0.410- 20 1.66 19 1.69 1 1.86 3 1.87 9 0.228 0.518 0.559- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.185 0.432 0.701- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.208 0.372 0.519- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.592 0.588 0.386- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.629 0.739 0.385- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.586 0.463 0.246- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.555 0.329 0.312- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.653 0.360 0.314- 68 1.49 67 1.49 29 1.72 28 1.75 17 0.346 0.572 0.601- 33 0.98 7 1.66 18 0.278 0.513 0.518- 9 1.64 7 1.65 19 0.431 0.588 0.509- 40 0.97 8 1.69 20 0.431 0.604 0.327- 41 0.98 8 1.66 21 0.541 0.624 0.381- 54 0.99 12 1.67 22 0.592 0.524 0.319- 12 1.64 14 1.64 23 0.574 0.754 0.373- 61 0.97 13 1.68 24 0.657 0.789 0.315- 62 0.97 13 1.66 25 0.208 0.440 0.594- 9 1.75 10 1.75 11 1.76 26 0.202 0.394 0.408- 48 1.02 49 1.02 11 1.72 27 0.135 0.471 0.721- 50 1.02 51 1.02 10 1.73 28 0.598 0.385 0.289- 14 1.73 16 1.75 15 1.76 29 0.694 0.406 0.263- 69 1.02 70 1.02 16 1.72 30 0.531 0.286 0.226- 72 1.02 71 1.02 15 1.72 31 0.346 0.506 0.362- 1 1.10 32 0.341 0.590 0.397- 1 1.10 33 0.376 0.590 0.592- 17 0.98 34 0.343 0.391 0.511- 2 1.10 35 0.336 0.416 0.624- 2 1.10 36 0.388 0.429 0.570- 2 1.10 37 0.485 0.482 0.392- 3 1.10 38 0.440 0.448 0.332- 3 1.10 39 0.443 0.437 0.450- 3 1.10 40 0.462 0.602 0.515- 19 0.97 41 0.463 0.607 0.316- 20 0.98 42 0.226 0.562 0.640- 9 1.49 43 0.199 0.546 0.488- 9 1.49 44 0.179 0.359 0.715- 10 1.49 45 0.217 0.461 0.767- 10 1.49 46 0.252 0.336 0.524- 11 1.49 47 0.171 0.328 0.545- 11 1.49 48 0.229 0.408 0.372- 26 1.02 49 0.174 0.417 0.386- 26 1.02 50 0.134 0.520 0.736- 27 1.02 51 0.107 0.457 0.688- 27 1.02 52 0.668 0.632 0.367- 4 1.10 53 0.634 0.652 0.275- 4 1.11 54 0.543 0.673 0.376- 21 0.99 55 0.635 0.530 0.504- 5 1.10 56 0.576 0.521 0.521- 5 1.10 57 0.603 0.597 0.550- 5 1.10 58 0.642 0.809 0.520- 6 1.10 59 0.683 0.745 0.512- 6 1.10 60 0.628 0.726 0.550- 6 1.10 61 0.564 0.800 0.371- 23 0.97 62 0.675 0.824 0.340- 24 0.97 63 0.538 0.461 0.217- 14 1.49 64 0.615 0.479 0.168- 14 1.49 65 0.575 0.278 0.374- 15 1.49 66 0.518 0.367 0.356- 15 1.49 67 0.662 0.366 0.412- 16 1.49 68 0.657 0.289 0.286- 16 1.49 69 0.707 0.447 0.293- 29 1.02 70 0.697 0.409 0.196- 29 1.02 71 0.509 0.309 0.185- 30 1.02 72 0.548 0.250 0.192- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 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 : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.356215080 0.541933750 0.414455310 0.351868040 0.430068780 0.559824460 0.449108760 0.472560800 0.395363290 0.634602740 0.650748720 0.348553130 0.602565460 0.556272680 0.500842570 0.647108940 0.756286540 0.502249190 0.332928710 0.515282170 0.525145860 0.417862370 0.552746870 0.410038600 0.227546850 0.518014210 0.559424750 0.185381330 0.431635160 0.701026380 0.208398830 0.372221130 0.518540130 0.591516860 0.588229490 0.385948830 0.628959910 0.739223090 0.385025970 0.585884280 0.463341840 0.245944890 0.554764580 0.328942680 0.312356880 0.652924190 0.359931720 0.314160680 0.346074970 0.572028650 0.601153230 0.277930720 0.513397800 0.518206060 0.430806400 0.587755550 0.508897740 0.430898940 0.604105920 0.326926820 0.541236420 0.623866890 0.380536530 0.592285250 0.523743590 0.318852320 0.574106830 0.754061960 0.373485710 0.656817040 0.788531640 0.315218390 0.207834510 0.439919260 0.593572380 0.202339520 0.393646580 0.408196110 0.134954880 0.470683940 0.721095830 0.598379000 0.385281610 0.288932140 0.694029760 0.406028100 0.263073790 0.530742740 0.285769370 0.225547940 0.346200160 0.506185420 0.362133910 0.340583390 0.590287850 0.397440840 0.375943950 0.590461740 0.591529840 0.343150300 0.391498290 0.510501790 0.336162950 0.416279350 0.623544980 0.388209100 0.428863690 0.569807550 0.485197220 0.482153820 0.392200340 0.439519990 0.448271230 0.332355630 0.442987890 0.436978830 0.449851890 0.461554210 0.602365310 0.515128500 0.462871420 0.606962150 0.315574510 0.225798070 0.562228610 0.639682370 0.198665880 0.546164600 0.487769920 0.178665610 0.358555830 0.715304440 0.216921650 0.460836610 0.767052120 0.251709720 0.335733580 0.524353220 0.170825570 0.327537480 0.545104780 0.229332070 0.408076560 0.372018420 0.174300270 0.416809910 0.385880730 0.134174750 0.520270750 0.736196480 0.106905990 0.456942840 0.687611320 0.668019450 0.632405230 0.367333130 0.633868430 0.651537700 0.274877120 0.543477490 0.672917930 0.375591590 0.634684990 0.529702240 0.503517950 0.576476420 0.520721170 0.521169140 0.603488540 0.596784680 0.550445960 0.641850150 0.809059340 0.520426460 0.682702340 0.744890440 0.511627320 0.628132600 0.725732350 0.550008340 0.563678950 0.799925780 0.370637950 0.674642860 0.824298820 0.340320010 0.538229950 0.461458050 0.217208320 0.615090350 0.479428830 0.168424460 0.574723880 0.278275940 0.373626480 0.518021020 0.366947380 0.355678270 0.662221570 0.365983400 0.411670930 0.656709370 0.288503570 0.286105740 0.707204750 0.446921990 0.293354190 0.696974790 0.409096740 0.195700640 0.508687970 0.309189270 0.184549610 0.548282330 0.250430490 0.191638490 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.033333333 0.050000000 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129 number of dos NEDOS = 301 number of ions NIONS = 72 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568 dimension x,y,z NGX = 150 NGY = 98 NGZ = 80 dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160 support grid NGXF= 300 NGYF= 196 NGZF= 160 ions per type = 6 10 8 6 42 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 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. 48.92 32.61 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 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= -0.206E-25a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 28.09 16.00 14.00 1.00 Ionic Valenz ZVAL = 4.00 4.00 6.00 5.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 1.11 0.73 0.75 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 184.0000 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 = 0.19E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 125.00 843.54 Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386 Thomas-Fermi vector in A = 1.426660 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 37 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 : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.35621508 0.54193375 0.41445531 0.35186804 0.43006878 0.55982446 0.44910876 0.47256080 0.39536329 0.63460274 0.65074872 0.34855313 0.60256546 0.55627268 0.50084257 0.64710894 0.75628654 0.50224919 0.33292871 0.51528217 0.52514586 0.41786237 0.55274687 0.41003860 0.22754685 0.51801421 0.55942475 0.18538133 0.43163516 0.70102638 0.20839883 0.37222113 0.51854013 0.59151686 0.58822949 0.38594883 0.62895991 0.73922309 0.38502597 0.58588428 0.46334184 0.24594489 0.55476458 0.32894268 0.31235688 0.65292419 0.35993172 0.31416068 0.34607497 0.57202865 0.60115323 0.27793072 0.51339780 0.51820606 0.43080640 0.58775555 0.50889774 0.43089894 0.60410592 0.32692682 0.54123642 0.62386689 0.38053653 0.59228525 0.52374359 0.31885232 0.57410683 0.75406196 0.37348571 0.65681704 0.78853164 0.31521839 0.20783451 0.43991926 0.59357238 0.20233952 0.39364658 0.40819611 0.13495488 0.47068394 0.72109583 0.59837900 0.38528161 0.28893214 0.69402976 0.40602810 0.26307379 0.53074274 0.28576937 0.22554794 0.34620016 0.50618542 0.36213391 0.34058339 0.59028785 0.39744084 0.37594395 0.59046174 0.59152984 0.34315030 0.39149829 0.51050179 0.33616295 0.41627935 0.62354498 0.38820910 0.42886369 0.56980755 0.48519722 0.48215382 0.39220034 0.43951999 0.44827123 0.33235563 0.44298789 0.43697883 0.44985189 0.46155421 0.60236531 0.51512850 0.46287142 0.60696215 0.31557451 0.22579807 0.56222861 0.63968237 0.19866588 0.54616460 0.48776992 0.17866561 0.35855583 0.71530444 0.21692165 0.46083661 0.76705212 0.25170972 0.33573358 0.52435322 0.17082557 0.32753748 0.54510478 0.22933207 0.40807656 0.37201842 0.17430027 0.41680991 0.38588073 0.13417475 0.52027075 0.73619648 0.10690599 0.45694284 0.68761132 0.66801945 0.63240523 0.36733313 0.63386843 0.65153770 0.27487712 0.54347749 0.67291793 0.37559159 0.63468499 0.52970224 0.50351795 0.57647642 0.52072117 0.52116914 0.60348854 0.59678468 0.55044596 0.64185015 0.80905934 0.52042646 0.68270234 0.74489044 0.51162732 0.62813260 0.72573235 0.55000834 0.56367895 0.79992578 0.37063795 0.67464286 0.82429882 0.34032001 0.53822995 0.46145805 0.21720832 0.61509035 0.47942883 0.16842446 0.57472388 0.27827594 0.37362648 0.51802102 0.36694738 0.35567827 0.66222157 0.36598340 0.41167093 0.65670937 0.28850357 0.28610574 0.70720475 0.44692199 0.29335419 0.69697479 0.40909674 0.19570064 0.50868797 0.30918927 0.18454961 0.54828233 0.25043049 0.19163849 position of ions in cartesian coordinates (Angst): 10.68645240 10.83867500 6.21682965 10.55604120 8.60137560 8.39736690 13.47326280 9.45121600 5.93044935 19.03808220 13.01497440 5.22829695 18.07696380 11.12545360 7.51263855 19.41326820 15.12573080 7.53373785 9.98786130 10.30564340 7.87718790 12.53587110 11.05493740 6.15057900 6.82640550 10.36028420 8.39137125 5.56143990 8.63270320 10.51539570 6.25196490 7.44442260 7.77810195 17.74550580 11.76458980 5.78923245 18.86879730 14.78446180 5.77538955 17.57652840 9.26683680 3.68917335 16.64293740 6.57885360 4.68535320 19.58772570 7.19863440 4.71241020 10.38224910 11.44057300 9.01729845 8.33792160 10.26795600 7.77309090 12.92419200 11.75511100 7.63346610 12.92696820 12.08211840 4.90390230 16.23709260 12.47733780 5.70804795 17.76855750 10.47487180 4.78278480 17.22320490 15.08123920 5.60228565 19.70451120 15.77063280 4.72827585 6.23503530 8.79838520 8.90358570 6.07018560 7.87293160 6.12294165 4.04864640 9.41367880 10.81643745 17.95137000 7.70563220 4.33398210 20.82089280 8.12056200 3.94610685 15.92228220 5.71538740 3.38321910 10.38600480 10.12370840 5.43200865 10.21750170 11.80575700 5.96161260 11.27831850 11.80923480 8.87294760 10.29450900 7.82996580 7.65752685 10.08488850 8.32558700 9.35317470 11.64627300 8.57727380 8.54711325 14.55591660 9.64307640 5.88300510 13.18559970 8.96542460 4.98533445 13.28963670 8.73957660 6.74777835 13.84662630 12.04730620 7.72692750 13.88614260 12.13924300 4.73361765 6.77394210 11.24457220 9.59523555 5.95997640 10.92329200 7.31654880 5.35996830 7.17111660 10.72956660 6.50764950 9.21673220 11.50578180 7.55129160 6.71467160 7.86529830 5.12476710 6.55074960 8.17657170 6.87996210 8.16153120 5.58027630 5.22900810 8.33619820 5.78821095 4.02524250 10.40541500 11.04294720 3.20717970 9.13885680 10.31416980 20.04058350 12.64810460 5.50999695 19.01605290 13.03075400 4.12315680 16.30432470 13.45835860 5.63387385 19.04054970 10.59404480 7.55276925 17.29429260 10.41442340 7.81753710 18.10465620 11.93569360 8.25668940 19.25550450 16.18118680 7.80639690 20.48107020 14.89780880 7.67440980 18.84397800 14.51464700 8.25012510 16.91036850 15.99851560 5.55956925 20.23928580 16.48597640 5.10480015 16.14689850 9.22916100 3.25812480 18.45271050 9.58857660 2.52636690 17.24171640 5.56551880 5.60439720 15.54063060 7.33894760 5.33517405 19.86664710 7.31966800 6.17506395 19.70128110 5.77007140 4.29158610 21.21614250 8.93843980 4.40031285 20.90924370 8.18193480 2.93550960 15.26063910 6.18378540 2.76824415 16.44846990 5.00860980 2.87457735 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 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 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 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 1508450. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2384 Maximum index for augmentation-charges 4249 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 322 total energy-change (2. order) : 0.1509492E+04 (-0.4350796E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.95428470 -Hartree energ DENC = -20738.43887958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75528680 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00047565 eigenvalues EBANDS = -1041.62941623 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1509.49170351 eV energy without entropy = 1509.49122787 energy(sigma->0) = 1509.49154497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1257981E+04 (-0.1180059E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.95428470 -Hartree energ DENC = -20738.43887958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75528680 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02421755 eigenvalues EBANDS = -2299.63384738 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 251.51101427 eV energy without entropy = 251.48679672 energy(sigma->0) = 251.50294175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6075764E+03 (-0.6035413E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.95428470 -Hartree energ DENC = -20738.43887958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75528680 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02049828 eigenvalues EBANDS = -2907.20656687 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -356.06542449 eV energy without entropy = -356.08592277 energy(sigma->0) = -356.07225725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7723234E+02 (-0.7690749E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.95428470 -Hartree energ DENC = -20738.43887958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75528680 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03380277 eigenvalues EBANDS = -2984.45221324 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.29776637 eV energy without entropy = -433.33156914 energy(sigma->0) = -433.30903396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1827683E+01 (-0.1824780E+01) number of electron 183.9999891 magnetization augmentation part 8.2893872 magnetization Broyden mixing: rms(total) = 0.42619E+01 rms(broyden)= 0.42593E+01 rms(prec ) = 0.44216E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.95428470 -Hartree energ DENC = -20738.43887958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75528680 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03426331 eigenvalues EBANDS = -2986.28035638 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.12544897 eV energy without entropy = -435.15971228 energy(sigma->0) = -435.13687007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4594472E+02 (-0.1491556E+02) number of electron 183.9999912 magnetization augmentation part 6.4037694 magnetization Broyden mixing: rms(total) = 0.20839E+01 rms(broyden)= 0.20831E+01 rms(prec ) = 0.21215E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1511 1.1511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.95428470 -Hartree energ DENC = -21165.09736169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.09293354 PAW double counting = 10129.10354043 -9983.61212716 entropy T*S EENTRO = 0.04421128 eigenvalues EBANDS = -2533.90791338 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.18072668 eV energy without entropy = -389.22493797 energy(sigma->0) = -389.19546378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3453241E+01 (-0.1268134E+01) number of electron 183.9999915 magnetization augmentation part 6.1069974 magnetization Broyden mixing: rms(total) = 0.10395E+01 rms(broyden)= 0.10392E+01 rms(prec ) = 0.10647E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2869 1.2869 1.2869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.95428470 -Hartree energ DENC = -21305.44317878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.30823648 PAW double counting = 15053.86817676 -14909.10622326 entropy T*S EENTRO = 0.05149283 eigenvalues EBANDS = -2397.60197974 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.72748542 eV energy without entropy = -385.77897825 energy(sigma->0) = -385.74464969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1406569E+01 (-0.3017968E+00) number of electron 183.9999914 magnetization augmentation part 6.2037801 magnetization Broyden mixing: rms(total) = 0.43065E+00 rms(broyden)= 0.43060E+00 rms(prec ) = 0.44905E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4724 2.2716 1.0728 1.0728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.95428470 -Hartree energ DENC = -21375.27537285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.24455412 PAW double counting = 17249.50439932 -17104.95888767 entropy T*S EENTRO = 0.01558970 eigenvalues EBANDS = -2330.04718943 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.32091653 eV energy without entropy = -384.33650623 energy(sigma->0) = -384.32611309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.5695158E+00 (-0.6727086E-01) number of electron 183.9999914 magnetization augmentation part 6.1743146 magnetization Broyden mixing: rms(total) = 0.95608E-01 rms(broyden)= 0.95535E-01 rms(prec ) = 0.11515E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3808 2.2805 1.0143 1.0143 1.2140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.95428470 -Hartree energ DENC = -21456.98887156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.46631147 PAW double counting = 18942.38838040 -18798.15099535 entropy T*S EENTRO = 0.02261908 eigenvalues EBANDS = -2251.68483506 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.75140073 eV energy without entropy = -383.77401981 energy(sigma->0) = -383.75894043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.5791658E-01 (-0.1135597E-01) number of electron 183.9999915 magnetization augmentation part 6.1633469 magnetization Broyden mixing: rms(total) = 0.68720E-01 rms(broyden)= 0.68685E-01 rms(prec ) = 0.84845E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3547 2.2274 1.4868 1.0874 1.0874 0.8847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.95428470 -Hartree energ DENC = -21477.89411033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.02259904 PAW double counting = 19008.04008250 -18863.75833788 entropy T*S EENTRO = 0.02994149 eigenvalues EBANDS = -2231.32964927 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69348416 eV energy without entropy = -383.72342565 energy(sigma->0) = -383.70346465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2643051E-01 (-0.2932221E-02) number of electron 183.9999915 magnetization augmentation part 6.1629216 magnetization Broyden mixing: rms(total) = 0.49605E-01 rms(broyden)= 0.49535E-01 rms(prec ) = 0.64398E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2895 2.2092 1.5906 1.1023 1.1023 0.8663 0.8663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.95428470 -Hartree energ DENC = -21494.11823498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.31152113 PAW double counting = 19001.36951457 -18857.01969456 entropy T*S EENTRO = 0.02761743 eigenvalues EBANDS = -2215.43376753 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66705365 eV energy without entropy = -383.69467108 energy(sigma->0) = -383.67625946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.8856658E-02 (-0.3301070E-02) number of electron 183.9999915 magnetization augmentation part 6.1614794 magnetization Broyden mixing: rms(total) = 0.41346E-01 rms(broyden)= 0.41224E-01 rms(prec ) = 0.54667E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3242 2.4099 2.4099 1.1027 1.1027 0.8448 0.8448 0.5549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.95428470 -Hartree energ DENC = -21504.08770741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.49594464 PAW double counting = 18999.37899980 -18855.00940291 entropy T*S EENTRO = 0.02973414 eigenvalues EBANDS = -2205.66175555 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65819699 eV energy without entropy = -383.68793113 energy(sigma->0) = -383.66810837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1321290E-01 (-0.3087620E-02) number of electron 183.9999915 magnetization augmentation part 6.1605648 magnetization Broyden mixing: rms(total) = 0.22668E-01 rms(broyden)= 0.22555E-01 rms(prec ) = 0.33473E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3470 2.8108 2.5861 0.9512 0.9512 1.0428 1.0428 0.9440 0.4468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.95428470 -Hartree energ DENC = -21522.01519757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.79173093 PAW double counting = 18979.83517412 -18835.41615257 entropy T*S EENTRO = 0.02928338 eigenvalues EBANDS = -2188.06581266 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.64498409 eV energy without entropy = -383.67426747 energy(sigma->0) = -383.65474521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1589633E-02 (-0.1070046E-02) number of electron 183.9999915 magnetization augmentation part 6.1575676 magnetization Broyden mixing: rms(total) = 0.15295E-01 rms(broyden)= 0.15289E-01 rms(prec ) = 0.23161E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4033 3.2965 2.5324 1.3086 1.3086 1.0052 1.0052 0.8547 0.8547 0.4634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.95428470 -Hartree energ DENC = -21535.02134935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.98937231 PAW double counting = 18968.71340897 -18824.27837725 entropy T*S EENTRO = 0.03027200 eigenvalues EBANDS = -2175.27589070 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.64657372 eV energy without entropy = -383.67684572 energy(sigma->0) = -383.65666439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1318383E-01 (-0.7907955E-03) number of electron 183.9999915 magnetization augmentation part 6.1557288 magnetization Broyden mixing: rms(total) = 0.11604E-01 rms(broyden)= 0.11555E-01 rms(prec ) = 0.15870E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4693 3.9007 2.4758 1.8591 1.3129 0.9668 0.9668 0.9342 0.9342 0.8703 0.4719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.95428470 -Hartree energ DENC = -21547.54475462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09824761 PAW double counting = 18940.66901861 -18796.22540582 entropy T*S EENTRO = 0.03225009 eigenvalues EBANDS = -2162.88510371 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65975755 eV energy without entropy = -383.69200764 energy(sigma->0) = -383.67050758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1037853E-01 (-0.4358336E-03) number of electron 183.9999915 magnetization augmentation part 6.1560083 magnetization Broyden mixing: rms(total) = 0.74699E-02 rms(broyden)= 0.74544E-02 rms(prec ) = 0.10267E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4838 4.4059 2.4750 2.0667 1.0279 1.0279 1.1805 1.0594 1.0594 0.7749 0.7749 0.4696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.95428470 -Hartree energ DENC = -21554.59697361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14234454 PAW double counting = 18932.81887170 -18788.37158416 entropy T*S EENTRO = 0.03388474 eigenvalues EBANDS = -2155.89266958 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67013608 eV energy without entropy = -383.70402082 energy(sigma->0) = -383.68143099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.6911118E-02 (-0.1093768E-03) number of electron 183.9999915 magnetization augmentation part 6.1561483 magnetization Broyden mixing: rms(total) = 0.91181E-02 rms(broyden)= 0.90987E-02 rms(prec ) = 0.11496E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4475 4.5724 2.5092 2.0311 1.3175 1.0262 1.0262 1.0790 1.0790 0.8029 0.8029 0.6489 0.4744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.95428470 -Hartree energ DENC = -21557.82173355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15258506 PAW double counting = 18931.80122057 -18787.35160708 entropy T*S EENTRO = 0.03655760 eigenvalues EBANDS = -2152.69006009 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67704720 eV energy without entropy = -383.71360479 energy(sigma->0) = -383.68923306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.2549191E-02 (-0.5847567E-04) number of electron 183.9999915 magnetization augmentation part 6.1561309 magnetization Broyden mixing: rms(total) = 0.11137E-01 rms(broyden)= 0.11123E-01 rms(prec ) = 0.14097E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4900 5.0495 2.4681 2.4681 0.8860 1.1215 1.1215 1.0884 1.0884 1.0737 0.8816 0.8816 0.7687 0.4724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.95428470 -Hartree energ DENC = -21558.66299443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15208149 PAW double counting = 18933.23958071 -18788.78953529 entropy T*S EENTRO = 0.03887476 eigenvalues EBANDS = -2151.85359393 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67959639 eV energy without entropy = -383.71847115 energy(sigma->0) = -383.69255464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1157382E-02 (-0.6976899E-04) number of electron 183.9999915 magnetization augmentation part 6.1561052 magnetization Broyden mixing: rms(total) = 0.60188E-02 rms(broyden)= 0.59760E-02 rms(prec ) = 0.75451E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4804 5.2572 2.5199 2.5199 1.0767 1.2741 1.2741 1.0562 1.0035 1.0035 0.9453 0.9453 0.8450 0.4730 0.5320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.95428470 -Hartree energ DENC = -21559.86185567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16304110 PAW double counting = 18932.96480756 -18788.51481938 entropy T*S EENTRO = 0.03439535 eigenvalues EBANDS = -2150.66231301 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68075377 eV energy without entropy = -383.71514912 energy(sigma->0) = -383.69221889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4896239E-02 (-0.8172404E-04) number of electron 183.9999915 magnetization augmentation part 6.1561273 magnetization Broyden mixing: rms(total) = 0.38739E-02 rms(broyden)= 0.38543E-02 rms(prec ) = 0.50619E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5270 5.8712 2.8724 2.3767 1.1479 1.4399 1.2199 1.2199 1.1344 1.1344 0.8775 0.8775 0.7545 0.7535 0.7535 0.4724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.95428470 -Hartree energ DENC = -21560.72818616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16054345 PAW double counting = 18937.33281360 -18792.88236211 entropy T*S EENTRO = 0.03269741 eigenvalues EBANDS = -2149.79714650 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68565001 eV energy without entropy = -383.71834742 energy(sigma->0) = -383.69654915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.6158705E-02 (-0.3297416E-04) number of electron 183.9999915 magnetization augmentation part 6.1559362 magnetization Broyden mixing: rms(total) = 0.30865E-02 rms(broyden)= 0.30787E-02 rms(prec ) = 0.38182E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5529 6.3774 2.9354 1.1679 2.3602 1.2429 1.2429 1.3361 1.2840 1.2840 0.9159 0.9159 0.9934 0.8355 0.8355 0.4726 0.6473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.95428470 -Hartree energ DENC = -21561.77689374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15139875 PAW double counting = 18939.93125361 -18795.47964333 entropy T*S EENTRO = 0.03197067 eigenvalues EBANDS = -2148.74588497 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69180872 eV energy without entropy = -383.72377939 energy(sigma->0) = -383.70246561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.3555169E-02 (-0.2098941E-04) number of electron 183.9999915 magnetization augmentation part 6.1558679 magnetization Broyden mixing: rms(total) = 0.17530E-02 rms(broyden)= 0.17428E-02 rms(prec ) = 0.23057E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6760 7.2230 3.8450 1.1723 2.3585 2.3585 1.2339 1.2339 1.1816 1.1816 0.9327 0.9327 1.0470 1.0470 0.8000 0.8000 0.4726 0.6724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.95428470 -Hartree energ DENC = -21562.31391871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14854339 PAW double counting = 18940.72985274 -18796.27756208 entropy T*S EENTRO = 0.03125014 eigenvalues EBANDS = -2148.20951965 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69536388 eV energy without entropy = -383.72661402 energy(sigma->0) = -383.70578060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.4442916E-02 (-0.3434979E-04) number of electron 183.9999915 magnetization augmentation part 6.1557066 magnetization Broyden mixing: rms(total) = 0.10275E-02 rms(broyden)= 0.10178E-02 rms(prec ) = 0.13075E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6860 7.6646 3.9738 2.4557 2.4557 1.1711 1.3420 1.3420 1.1694 1.1694 1.1110 1.1110 0.8841 0.8841 0.9560 0.4726 0.7638 0.7638 0.6587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.95428470 -Hartree energ DENC = -21562.75646204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14114632 PAW double counting = 18943.26313359 -18798.81095535 entropy T*S EENTRO = 0.03055208 eigenvalues EBANDS = -2147.76321170 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69980680 eV energy without entropy = -383.73035888 energy(sigma->0) = -383.70999083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.8036603E-03 (-0.3996462E-05) number of electron 183.9999915 magnetization augmentation part 6.1556728 magnetization Broyden mixing: rms(total) = 0.87608E-03 rms(broyden)= 0.87564E-03 rms(prec ) = 0.10650E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6693 7.7833 4.0697 2.4967 2.4967 1.1708 1.5108 1.5108 1.1238 1.1238 1.1098 1.1098 1.0126 0.8879 0.8879 0.4726 0.7735 0.7735 0.7575 0.6442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.95428470 -Hartree energ DENC = -21562.85246405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14055228 PAW double counting = 18942.84410803 -18798.39160962 entropy T*S EENTRO = 0.03067248 eigenvalues EBANDS = -2147.66785987 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70061046 eV energy without entropy = -383.73128294 energy(sigma->0) = -383.71083462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.6421692E-03 (-0.2125860E-05) number of electron 183.9999915 magnetization augmentation part 6.1557013 magnetization Broyden mixing: rms(total) = 0.52200E-03 rms(broyden)= 0.52068E-03 rms(prec ) = 0.66830E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7338 8.2347 4.5982 1.1706 2.5602 2.5602 2.0731 1.2005 1.2005 1.3193 1.3193 1.1150 1.1150 0.8858 0.8858 0.4726 0.9337 0.8062 0.8062 0.7582 0.6612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.95428470 -Hartree energ DENC = -21562.85979310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13919414 PAW double counting = 18941.95670525 -18797.50416347 entropy T*S EENTRO = 0.03079045 eigenvalues EBANDS = -2147.65997620 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70125263 eV energy without entropy = -383.73204308 energy(sigma->0) = -383.71151611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.5329687E-03 (-0.2999472E-05) number of electron 183.9999915 magnetization augmentation part 6.1556961 magnetization Broyden mixing: rms(total) = 0.40849E-03 rms(broyden)= 0.40751E-03 rms(prec ) = 0.47742E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7405 8.3270 4.9991 2.6995 2.6995 1.1705 1.7350 1.7350 1.0852 1.0852 1.1490 1.1490 1.1781 1.1781 0.9148 0.9148 0.4726 0.9743 0.8739 0.7779 0.7779 0.6539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.95428470 -Hartree energ DENC = -21562.89637706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13868196 PAW double counting = 18941.48128700 -18797.02895667 entropy T*S EENTRO = 0.03095641 eigenvalues EBANDS = -2147.62336754 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70178560 eV energy without entropy = -383.73274201 energy(sigma->0) = -383.71210440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1709695E-03 (-0.5188888E-06) number of electron 183.9999915 magnetization augmentation part 6.1556856 magnetization Broyden mixing: rms(total) = 0.21794E-03 rms(broyden)= 0.21696E-03 rms(prec ) = 0.26741E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7528 8.4212 5.2126 2.7717 2.7717 1.1705 2.0089 2.0089 1.1363 1.1363 1.2344 1.2344 1.0618 1.0618 0.9084 0.9084 1.0213 1.0213 0.4726 0.7885 0.7885 0.7674 0.6552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.95428470 -Hartree energ DENC = -21562.89576515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13832565 PAW double counting = 18941.46615162 -18797.01386786 entropy T*S EENTRO = 0.03103233 eigenvalues EBANDS = -2147.62382345 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70195657 eV energy without entropy = -383.73298890 energy(sigma->0) = -383.71230068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8715665E-04 (-0.2980672E-06) number of electron 183.9999915 magnetization augmentation part 6.1556678 magnetization Broyden mixing: rms(total) = 0.15196E-03 rms(broyden)= 0.15142E-03 rms(prec ) = 0.19427E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7790 8.4844 5.6299 3.0689 2.7859 1.1705 2.3437 1.7041 1.5585 1.2805 1.2805 1.1010 1.1010 0.4726 1.0717 1.0717 0.8999 0.8999 0.9648 0.9648 0.7905 0.7905 0.8278 0.6550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.95428470 -Hartree energ DENC = -21562.91280585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13849999 PAW double counting = 18941.53510071 -18797.08284100 entropy T*S EENTRO = 0.03109204 eigenvalues EBANDS = -2147.60707990 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70204373 eV energy without entropy = -383.73313576 energy(sigma->0) = -383.71240774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.6401882E-04 (-0.1914162E-06) number of electron 183.9999915 magnetization augmentation part 6.1556695 magnetization Broyden mixing: rms(total) = 0.11675E-03 rms(broyden)= 0.11666E-03 rms(prec ) = 0.14599E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8136 8.7205 5.9457 3.5783 1.1705 2.5384 2.2733 1.9363 1.9363 1.1654 1.1654 1.3347 1.1438 1.1438 1.1001 1.1001 1.0773 0.9061 0.9061 0.4726 0.7848 0.7848 0.8798 0.8077 0.6546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.95428470 -Hartree energ DENC = -21562.91969676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13855878 PAW double counting = 18941.53530326 -18797.08305378 entropy T*S EENTRO = 0.03109753 eigenvalues EBANDS = -2147.60030708 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70210774 eV energy without entropy = -383.73320528 energy(sigma->0) = -383.71247359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.3266691E-04 (-0.1632474E-06) number of electron 183.9999915 magnetization augmentation part 6.1556889 magnetization Broyden mixing: rms(total) = 0.11375E-03 rms(broyden)= 0.11351E-03 rms(prec ) = 0.12331E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8086 8.7146 6.1203 3.7072 1.1705 2.5056 2.2151 2.2151 2.2082 1.2803 1.2803 1.0953 1.0953 1.2072 1.1742 1.0283 1.0283 0.9044 0.9044 0.4726 0.9304 0.9304 0.7882 0.7882 0.7963 0.6551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.95428470 -Hartree energ DENC = -21562.91769467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13840208 PAW double counting = 18941.40594647 -18796.95362741 entropy T*S EENTRO = 0.03103978 eigenvalues EBANDS = -2147.60219696 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70214041 eV energy without entropy = -383.73318019 energy(sigma->0) = -383.71248701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1080464E-04 (-0.5923501E-07) number of electron 183.9999915 magnetization augmentation part 6.1556841 magnetization Broyden mixing: rms(total) = 0.63888E-04 rms(broyden)= 0.63734E-04 rms(prec ) = 0.71704E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8174 8.7853 6.3065 3.7927 1.1705 2.4360 2.4360 2.2218 2.2218 1.4146 1.4146 1.1792 1.1792 1.2066 1.1028 1.1028 0.4726 1.0742 1.0742 0.9040 0.9040 0.7868 0.7868 0.9037 0.9037 0.8162 0.6549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.95428470 -Hartree energ DENC = -21562.92008122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13855573 PAW double counting = 18941.44845566 -18796.99615154 entropy T*S EENTRO = 0.03101712 eigenvalues EBANDS = -2147.59993725 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70215122 eV energy without entropy = -383.73316833 energy(sigma->0) = -383.71249025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.6720522E-05 (-0.4680251E-07) number of electron 183.9999915 magnetization augmentation part 6.1556841 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15219.95428470 -Hartree energ DENC = -21562.92325992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13866472 PAW double counting = 18941.51801409 -18797.06573412 entropy T*S EENTRO = 0.03101582 eigenvalues EBANDS = -2147.59684881 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70215794 eV energy without entropy = -383.73317376 energy(sigma->0) = -383.71249654 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 -57.3069 2 -57.2992 3 -57.4841 4 -57.9431 5 -57.8580 6 -58.2648 7 -92.9452 8 -93.0406 9 -93.0980 10 -92.8812 11 -92.8559 12 -93.5423 13 -93.8341 14 -93.4447 15 -93.0928 16 -93.1972 17 -79.2549 18 -79.7010 19 -79.9838 20 -79.6326 21 -79.9410 22 -80.1364 23 -80.7707 24 -80.5243 25 -72.0105 26 -72.2322 27 -72.3808 28 -72.2444 29 -72.7089 30 -72.4883 31 -41.4020 32 -41.3178 33 -43.3420 34 -41.1149 35 -41.0730 36 -41.1373 37 -41.3193 38 -41.2861 39 -41.2843 40 -44.2954 41 -43.8577 42 -39.8730 43 -39.7790 44 -39.9138 45 -39.9029 46 -39.8265 47 -39.8743 48 -42.9567 49 -42.9713 50 -43.0728 51 -43.0879 52 -42.0358 53 -41.9627 54 -43.8324 55 -41.6518 56 -41.6268 57 -41.6928 58 -42.0817 59 -42.0506 60 -42.0261 61 -45.0847 62 -44.9456 63 -40.2082 64 -40.1619 65 -40.1614 66 -40.1354 67 -40.1276 68 -40.1335 69 -43.4378 70 -43.4047 71 -43.1975 72 -43.2119 E-fermi : -5.2360 XC(G=0): -1.0359 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.2969 2.00000 2 -24.7765 2.00000 3 -24.5021 2.00000 4 -24.4749 2.00000 5 -24.0037 2.00000 6 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0.004 8.410 0.003 -0.008 -18.591 -0.006 0.004 0.006 -0.002 0.003 8.407 0.004 -0.006 -18.586 total augmentation occupancy for first ion, spin component: 1 7.257 -3.075 0.056 -0.173 -0.110 0.008 -0.027 -0.017 -3.075 1.328 -0.041 0.139 0.083 -0.004 0.015 0.009 0.056 -0.041 1.592 -0.001 0.000 0.139 0.005 -0.003 -0.173 0.139 -0.001 1.596 -0.005 0.005 0.129 0.003 -0.110 0.083 0.000 -0.005 1.595 -0.003 0.003 0.126 0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000 -0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001 -0.017 0.009 -0.003 0.003 0.126 -0.000 0.001 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4868.53944 5010.60941 5340.79299 2140.40796 905.04976 -2131.79080 Hartree 6645.90044 7076.22418 7840.79342 1867.11263 734.75781 -1951.39285 E(xc) -723.03916 -723.71745 -724.89656 0.68819 0.41208 -0.20140 Local -13448.75551-14063.75460-15217.95589 -3980.75463 -1612.90345 4087.76984 n-local -64.75304 -63.02290 -66.71930 0.58023 0.57112 0.58169 augment 8.15217 9.82295 13.57723 -1.42924 -1.08079 -0.17606 Kinetic 2689.23423 2729.76374 2790.04926 -26.72263 -26.56911 -4.75704 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.9586826 -11.3119263 -11.5960894 -0.1174938 0.2374353 0.0333822 in kB -2.1288811 -2.0137458 -2.0643324 -0.0209162 0.0422682 0.0059427 external PRESSURE = -2.0689864 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 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-.366E+01 0.507E+01 0.354E+01 -.273E-04 0.572E-04 0.563E-05 ----------------------------------------------------------------------------------------------- -.105E+03 -.619E+02 0.620E+01 -.995E-13 0.853E-13 -.163E-12 0.105E+03 0.619E+02 -.619E+01 -.768E-04 0.647E-04 0.420E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.68645 10.83867 6.21683 0.016968 0.006201 -0.029947 10.55604 8.60138 8.39737 0.020966 -0.002475 0.003058 13.47326 9.45122 5.93045 0.000628 0.019696 -0.006466 19.03808 13.01497 5.22830 0.025661 -0.022512 -0.007407 18.07696 11.12545 7.51264 0.011337 -0.008584 -0.005289 19.41327 15.12573 7.53374 0.006599 0.000891 -0.001983 9.98786 10.30564 7.87719 -0.079442 -0.009923 0.014255 12.53587 11.05494 6.15058 -0.066785 0.000289 0.026511 6.82641 10.36028 8.39137 -0.062451 -0.051434 0.026002 5.56144 8.63270 10.51540 -0.001513 0.015653 -0.027577 6.25196 7.44442 7.77810 -0.013147 0.033378 -0.003273 17.74551 11.76459 5.78923 -0.101297 0.082775 0.033585 18.86880 14.78446 5.77539 -0.031585 0.005858 0.008306 17.57653 9.26684 3.68917 0.008675 0.062416 0.003395 16.64294 6.57885 4.68535 -0.003051 0.001360 0.024733 19.58773 7.19863 4.71241 0.004550 -0.015883 0.030026 10.38225 11.44057 9.01730 0.019693 0.002410 -0.007139 8.33792 10.26796 7.77309 0.088604 0.012229 -0.026201 12.92419 11.75511 7.63347 0.026018 -0.018577 -0.020340 12.92697 12.08212 4.90390 0.077272 -0.035256 0.020231 16.23709 12.47734 5.70805 0.042582 -0.074763 -0.007645 17.76856 10.47487 4.78278 0.005353 -0.069329 -0.045567 17.22320 15.08124 5.60229 0.011053 0.005169 0.000228 19.70451 15.77063 4.72828 0.001236 0.006861 -0.003092 6.23504 8.79839 8.90359 0.014927 0.017419 0.002592 6.07019 7.87293 6.12294 0.006171 -0.007799 0.000049 4.04865 9.41368 10.81644 -0.000225 -0.000330 0.016777 17.95137 7.70563 4.33398 -0.005828 -0.011153 -0.004673 20.82089 8.12056 3.94611 0.000509 0.023716 -0.015785 15.92228 5.71539 3.38322 0.017432 0.001307 -0.010627 10.38600 10.12371 5.43201 0.002216 0.001300 0.006591 10.21750 11.80576 5.96161 0.008660 -0.009827 0.002095 11.27832 11.80923 8.87295 -0.004922 -0.003421 0.007499 10.29451 7.82997 7.65753 -0.005166 -0.002325 -0.005921 10.08489 8.32559 9.35317 -0.006204 0.000450 -0.003360 11.64627 8.57727 8.54711 -0.006671 -0.002648 0.000637 14.55592 9.64308 5.88301 0.021938 -0.018300 0.010574 13.18560 8.96542 4.98533 0.007538 -0.001349 0.007128 13.28964 8.73958 6.74778 0.006139 -0.000883 0.009642 13.84663 12.04731 7.72693 -0.007531 0.022495 0.023707 13.88614 12.13924 4.73362 -0.008026 0.067567 -0.019605 6.77394 11.24457 9.59524 0.011503 0.009548 -0.003254 5.95998 10.92329 7.31655 0.007161 0.008439 -0.004033 5.35997 7.17112 10.72957 0.009536 -0.001344 0.000485 6.50765 9.21673 11.50578 0.005171 0.002604 0.005782 7.55129 6.71467 7.86530 0.000535 -0.006063 -0.007048 5.12477 6.55075 8.17657 -0.000174 0.003911 0.001047 6.87996 8.16153 5.58028 -0.000481 0.006842 0.000699 5.22901 8.33620 5.78821 0.005098 0.006940 0.000879 4.02524 10.40542 11.04295 0.004122 -0.004636 -0.003306 3.20718 9.13886 10.31417 0.009623 -0.000389 0.002763 20.04058 12.64810 5.51000 -0.013299 0.005789 -0.006192 19.01605 13.03075 4.12316 -0.005850 0.000682 0.008985 16.30432 13.45836 5.63387 -0.044819 -0.025978 -0.008043 19.04055 10.59404 7.55277 -0.007918 0.001002 0.011443 17.29429 10.41442 7.81754 -0.010261 0.001958 0.003424 18.10466 11.93569 8.25669 -0.010319 0.008195 -0.003029 19.25550 16.18119 7.80640 -0.001302 0.002330 0.000412 20.48107 14.89781 7.67441 0.000542 -0.000434 0.000137 18.84398 14.51465 8.25013 -0.004535 -0.000626 -0.001530 16.91037 15.99852 5.55957 0.001004 -0.003817 0.001754 20.23929 16.48598 5.10480 -0.001067 0.000124 -0.000616 16.14690 9.22916 3.25812 -0.008040 -0.008680 0.000442 18.45271 9.58858 2.52637 -0.004917 -0.005239 -0.001813 17.24172 5.56552 5.60440 -0.000114 -0.005295 -0.004043 15.54063 7.33895 5.33517 0.008992 -0.015491 -0.006692 19.86665 7.31967 6.17506 -0.002363 0.005933 0.000130 19.70128 5.77007 4.29159 0.005386 0.001539 -0.006161 21.21614 8.93844 4.40031 0.007890 0.002139 0.004255 20.90924 8.18193 2.93551 -0.003252 -0.002271 -0.003050 15.26064 6.18379 2.76824 -0.000012 -0.010511 -0.001804 16.44847 5.00861 2.87458 -0.006721 0.000130 -0.007746 ----------------------------------------------------------------------------------- total drift: 0.000432 -0.018638 0.012312 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.7021579361 eV energy without entropy= -383.7331737577 energy(sigma->0) = -383.71249654 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.494 0.013 2.178 2 0.672 1.504 0.017 2.194 3 0.672 1.505 0.017 2.194 4 0.671 1.493 0.013 2.177 5 0.672 1.505 0.017 2.194 6 0.671 1.504 0.017 2.193 7 0.666 0.957 0.332 1.956 8 0.673 0.961 0.317 1.951 9 0.673 0.965 0.275 1.914 10 0.679 0.981 0.236 1.896 11 0.679 0.980 0.237 1.896 12 0.664 0.956 0.334 1.954 13 0.672 0.958 0.317 1.947 14 0.671 0.965 0.278 1.915 15 0.679 0.983 0.237 1.898 16 0.679 0.979 0.239 1.897 17 1.245 2.946 0.011 4.201 18 1.233 2.980 0.004 4.217 19 1.244 2.944 0.010 4.198 20 1.247 2.939 0.011 4.197 21 1.243 2.944 0.010 4.197 22 1.230 2.990 0.004 4.224 23 1.241 2.954 0.010 4.205 24 1.245 2.944 0.010 4.200 25 0.976 2.189 0.006 3.170 26 0.961 2.241 0.014 3.216 27 0.964 2.232 0.014 3.210 28 0.974 2.197 0.006 3.177 29 0.960 2.243 0.014 3.216 30 0.963 2.236 0.014 3.214 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.160 41 0.152 0.006 0.000 0.158 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.146 0.006 0.000 0.152 55 0.161 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.08 55.78 3.04 91.90 total amount of memory used by VASP MPI-rank0 1508450. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 117.886 User time (sec): 114.535 System time (sec): 3.350 Elapsed time (sec): 118.199 Maximum memory used (kb): 2888860. Average memory used (kb): N/A Minor page faults: 262073 Major page faults: 0 Voluntary context switches: 1859