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 2024.09.29 01:16:55 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 0.358 0.536 0.423- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.371 0.427 0.569- 35 1.10 34 1.10 36 1.10 7 1.87 3 0.462 0.522 0.412- 39 1.10 38 1.10 37 1.10 8 1.86 4 0.583 0.347 0.309- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.520 0.388 0.463- 55 1.09 57 1.10 56 1.10 12 1.86 6 0.507 0.247 0.267- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.339 0.503 0.534- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.413 0.579 0.419- 20 1.66 19 1.68 1 1.86 3 1.86 9 0.234 0.486 0.557- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.179 0.403 0.680- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.230 0.338 0.524- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.579 0.380 0.426- 22 1.65 21 1.65 5 1.86 4 1.88 13 0.567 0.258 0.291- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.645 0.500 0.460- 64 1.49 63 1.49 22 1.65 28 1.74 15 0.636 0.609 0.597- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.606 0.635 0.408- 68 1.49 67 1.50 29 1.73 28 1.75 17 0.343 0.563 0.609- 33 0.98 7 1.65 18 0.287 0.481 0.526- 9 1.64 7 1.65 19 0.415 0.622 0.514- 40 0.97 8 1.68 20 0.414 0.629 0.331- 41 0.97 8 1.66 21 0.608 0.331 0.494- 54 0.98 12 1.65 22 0.601 0.456 0.431- 14 1.65 12 1.65 23 0.583 0.219 0.385- 61 0.97 13 1.68 24 0.597 0.221 0.211- 62 0.97 13 1.67 25 0.215 0.408 0.588- 9 1.75 10 1.75 11 1.76 26 0.231 0.350 0.411- 48 1.02 49 1.02 11 1.72 27 0.131 0.452 0.673- 50 1.02 51 1.02 10 1.73 28 0.629 0.581 0.487- 14 1.74 16 1.75 15 1.76 29 0.617 0.616 0.298- 70 1.01 69 1.02 16 1.73 30 0.689 0.629 0.633- 71 1.02 72 1.02 15 1.72 31 0.358 0.495 0.373- 1 1.10 32 0.334 0.573 0.401- 1 1.10 33 0.367 0.595 0.596- 17 0.98 34 0.368 0.386 0.521- 2 1.10 35 0.358 0.409 0.634- 2 1.10 36 0.407 0.438 0.578- 2 1.10 37 0.494 0.548 0.412- 3 1.10 38 0.461 0.490 0.352- 3 1.10 39 0.463 0.488 0.470- 3 1.10 40 0.441 0.652 0.524- 19 0.97 41 0.442 0.638 0.302- 20 0.97 42 0.228 0.532 0.635- 9 1.49 43 0.209 0.513 0.479- 9 1.49 44 0.166 0.332 0.688- 10 1.49 45 0.202 0.428 0.762- 10 1.49 46 0.276 0.316 0.549- 11 1.49 47 0.197 0.284 0.544- 11 1.49 48 0.258 0.374 0.383- 26 1.02 49 0.203 0.361 0.377- 26 1.02 50 0.131 0.499 0.697- 27 1.02 51 0.108 0.446 0.623- 27 1.02 52 0.564 0.379 0.263- 4 1.10 53 0.619 0.352 0.289- 4 1.10 54 0.606 0.284 0.476- 21 0.98 55 0.501 0.420 0.418- 5 1.09 56 0.518 0.410 0.530- 5 1.10 57 0.503 0.339 0.465- 5 1.10 58 0.497 0.194 0.263- 6 1.10 59 0.497 0.271 0.204- 6 1.10 60 0.486 0.270 0.320- 6 1.10 61 0.585 0.171 0.383- 23 0.97 62 0.584 0.217 0.152- 24 0.97 63 0.667 0.472 0.540- 14 1.49 64 0.677 0.500 0.383- 14 1.49 65 0.608 0.671 0.604- 15 1.49 66 0.620 0.556 0.659- 15 1.49 67 0.556 0.634 0.415- 16 1.50 68 0.623 0.704 0.426- 16 1.49 69 0.600 0.577 0.268- 29 1.02 70 0.648 0.619 0.274- 29 1.01 71 0.710 0.592 0.651- 30 1.02 72 0.706 0.668 0.606- 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) 0.358496040 0.535695520 0.423006370 0.371126600 0.426689090 0.569422310 0.462331830 0.521579860 0.412095790 0.583446970 0.347022090 0.308890110 0.520085380 0.387781710 0.463116710 0.506587950 0.247310760 0.267330980 0.339447040 0.502626380 0.534030990 0.413375070 0.578589020 0.418566940 0.234214520 0.486247150 0.556690600 0.178573390 0.403227160 0.680007050 0.230187780 0.337547100 0.524164310 0.578988800 0.380178560 0.426020700 0.567480970 0.257943800 0.290941150 0.644996060 0.500336970 0.459574030 0.636009200 0.609172930 0.596985700 0.605585070 0.635184020 0.407610160 0.342772910 0.562892900 0.609297320 0.286598190 0.480567930 0.526077530 0.415326630 0.622278320 0.514092580 0.413888200 0.629168070 0.330603370 0.607610380 0.331360480 0.494021320 0.601250260 0.455565440 0.430854650 0.582669110 0.219268440 0.385218720 0.597208450 0.221009370 0.211058590 0.214598740 0.407551300 0.588145070 0.231417250 0.349834830 0.410535330 0.131047660 0.451525890 0.672847600 0.629477970 0.581430840 0.486624100 0.616726610 0.615846320 0.297750660 0.688726820 0.628973550 0.633347850 0.358095230 0.495264170 0.372964430 0.333556690 0.572777370 0.400970400 0.366523530 0.595065870 0.596220100 0.367798470 0.385681220 0.520942520 0.358461090 0.408615030 0.633931900 0.406840330 0.437660820 0.577710160 0.494446190 0.548067090 0.411873210 0.460996010 0.490394040 0.351859620 0.462928050 0.487855180 0.469681150 0.440619910 0.651557540 0.524130920 0.442424620 0.637559330 0.302334410 0.228476080 0.531921020 0.634657530 0.208741880 0.512838820 0.478969130 0.165697270 0.331530190 0.688144430 0.201619630 0.427590400 0.761891680 0.276113070 0.315870750 0.549071190 0.197060230 0.284145770 0.544484160 0.257834030 0.373914690 0.382646660 0.202935020 0.360600420 0.376583830 0.130867540 0.499134200 0.696560940 0.108386570 0.445595510 0.623038910 0.564020850 0.378778200 0.262933420 0.618760600 0.352152080 0.289286140 0.605770820 0.284274700 0.476432870 0.501398900 0.420150920 0.417674680 0.518314070 0.410436550 0.529766190 0.502758860 0.339403480 0.465205260 0.497267570 0.194193160 0.262720870 0.497317350 0.271454700 0.203965710 0.486180520 0.270176120 0.320122940 0.585469220 0.170931640 0.382982720 0.583985600 0.216907340 0.152333920 0.667054290 0.471651040 0.540253820 0.676736100 0.500041170 0.382909940 0.608489950 0.671233890 0.603576630 0.619645950 0.556194960 0.658628890 0.555829410 0.634342760 0.415202190 0.622579220 0.704044640 0.425640520 0.600362130 0.577458900 0.267932080 0.648252690 0.619438380 0.273726300 0.710185200 0.591710950 0.651146330 0.705779400 0.668105450 0.606049040 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) 0.35849604 0.53569552 0.42300637 0.37112660 0.42668909 0.56942231 0.46233183 0.52157986 0.41209579 0.58344697 0.34702209 0.30889011 0.52008538 0.38778171 0.46311671 0.50658795 0.24731076 0.26733098 0.33944704 0.50262638 0.53403099 0.41337507 0.57858902 0.41856694 0.23421452 0.48624715 0.55669060 0.17857339 0.40322716 0.68000705 0.23018778 0.33754710 0.52416431 0.57898880 0.38017856 0.42602070 0.56748097 0.25794380 0.29094115 0.64499606 0.50033697 0.45957403 0.63600920 0.60917293 0.59698570 0.60558507 0.63518402 0.40761016 0.34277291 0.56289290 0.60929732 0.28659819 0.48056793 0.52607753 0.41532663 0.62227832 0.51409258 0.41388820 0.62916807 0.33060337 0.60761038 0.33136048 0.49402132 0.60125026 0.45556544 0.43085465 0.58266911 0.21926844 0.38521872 0.59720845 0.22100937 0.21105859 0.21459874 0.40755130 0.58814507 0.23141725 0.34983483 0.41053533 0.13104766 0.45152589 0.67284760 0.62947797 0.58143084 0.48662410 0.61672661 0.61584632 0.29775066 0.68872682 0.62897355 0.63334785 0.35809523 0.49526417 0.37296443 0.33355669 0.57277737 0.40097040 0.36652353 0.59506587 0.59622010 0.36779847 0.38568122 0.52094252 0.35846109 0.40861503 0.63393190 0.40684033 0.43766082 0.57771016 0.49444619 0.54806709 0.41187321 0.46099601 0.49039404 0.35185962 0.46292805 0.48785518 0.46968115 0.44061991 0.65155754 0.52413092 0.44242462 0.63755933 0.30233441 0.22847608 0.53192102 0.63465753 0.20874188 0.51283882 0.47896913 0.16569727 0.33153019 0.68814443 0.20161963 0.42759040 0.76189168 0.27611307 0.31587075 0.54907119 0.19706023 0.28414577 0.54448416 0.25783403 0.37391469 0.38264666 0.20293502 0.36060042 0.37658383 0.13086754 0.49913420 0.69656094 0.10838657 0.44559551 0.62303891 0.56402085 0.37877820 0.26293342 0.61876060 0.35215208 0.28928614 0.60577082 0.28427470 0.47643287 0.50139890 0.42015092 0.41767468 0.51831407 0.41043655 0.52976619 0.50275886 0.33940348 0.46520526 0.49726757 0.19419316 0.26272087 0.49731735 0.27145470 0.20396571 0.48618052 0.27017612 0.32012294 0.58546922 0.17093164 0.38298272 0.58398560 0.21690734 0.15233392 0.66705429 0.47165104 0.54025382 0.67673610 0.50004117 0.38290994 0.60848995 0.67123389 0.60357663 0.61964595 0.55619496 0.65862889 0.55582941 0.63434276 0.41520219 0.62257922 0.70404464 0.42564052 0.60036213 0.57745890 0.26793208 0.64825269 0.61943838 0.27372630 0.71018520 0.59171095 0.65114633 0.70577940 0.66810545 0.60604904 position of ions in cartesian coordinates (Angst): 10.75488120 10.71391040 6.34509555 11.13379800 8.53378180 8.54133465 13.86995490 10.43159720 6.18143685 17.50340910 6.94044180 4.63335165 15.60256140 7.75563420 6.94675065 15.19763850 4.94621520 4.00996470 10.18341120 10.05252760 8.01046485 12.40125210 11.57178040 6.27850410 7.02643560 9.72494300 8.35035900 5.35720170 8.06454320 10.20010575 6.90563340 6.75094200 7.86246465 17.36966400 7.60357120 6.39031050 17.02442910 5.15887600 4.36411725 19.34988180 10.00673940 6.89361045 19.08027600 12.18345860 8.95478550 18.16755210 12.70368040 6.11415240 10.28318730 11.25785800 9.13945980 8.59794570 9.61135860 7.89116295 12.45979890 12.44556640 7.71138870 12.41664600 12.58336140 4.95905055 18.22831140 6.62720960 7.41031980 18.03750780 9.11130880 6.46281975 17.48007330 4.38536880 5.77828080 17.91625350 4.42018740 3.16587885 6.43796220 8.15102600 8.82217605 6.94251750 6.99669660 6.15802995 3.93142980 9.03051780 10.09271400 18.88433910 11.62861680 7.29936150 18.50179830 12.31692640 4.46625990 20.66180460 12.57947100 9.50021775 10.74285690 9.90528340 5.59446645 10.00670070 11.45554740 6.01455600 10.99570590 11.90131740 8.94330150 11.03395410 7.71362440 7.81413780 10.75383270 8.17230060 9.50897850 12.20520990 8.75321640 8.66565240 14.83338570 10.96134180 6.17809815 13.82988030 9.80788080 5.27789430 13.88784150 9.75710360 7.04521725 13.21859730 13.03115080 7.86196380 13.27273860 12.75118660 4.53501615 6.85428240 10.63842040 9.51986295 6.26225640 10.25677640 7.18453695 4.97091810 6.63060380 10.32216645 6.04858890 8.55180800 11.42837520 8.28339210 6.31741500 8.23606785 5.91180690 5.68291540 8.16726240 7.73502090 7.47829380 5.73969990 6.08805060 7.21200840 5.64875745 3.92602620 9.98268400 10.44841410 3.25159710 8.91191020 9.34558365 16.92062550 7.57556400 3.94400130 18.56281800 7.04304160 4.33929210 18.17312460 5.68549400 7.14649305 15.04196700 8.40301840 6.26512020 15.54942210 8.20873100 7.94649285 15.08276580 6.78806960 6.97807890 14.91802710 3.88386320 3.94081305 14.91952050 5.42909400 3.05948565 14.58541560 5.40352240 4.80184410 17.56407660 3.41863280 5.74474080 17.51956800 4.33814680 2.28500880 20.01162870 9.43302080 8.10380730 20.30208300 10.00082340 5.74364910 18.25469850 13.42467780 9.05364945 18.58937850 11.12389920 9.87943335 16.67488230 12.68685520 6.22803285 18.67737660 14.08089280 6.38460780 18.01086390 11.54917800 4.01898120 19.44758070 12.38876760 4.10589450 21.30555600 11.83421900 9.76719495 21.17338200 13.36210900 9.09073560 -------------------------------------------------------------------------------------------------------- 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 1508464. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. 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 2396 Maximum index for augmentation-charges 4248 (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 : 306 total energy-change (2. order) : 0.1621184E+04 (-0.4228542E+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 = 15286.88313284 -Hartree energ DENC = -20803.15603666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.00817181 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02101562 eigenvalues EBANDS = -932.42256554 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1621.18367025 eV energy without entropy = 1621.16265464 energy(sigma->0) = 1621.17666505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1319749E+04 (-0.1241314E+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 = 15286.88313284 -Hartree energ DENC = -20803.15603666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.00817181 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00433707 eigenvalues EBANDS = -2252.14664034 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 301.43424276 eV energy without entropy = 301.43857984 energy(sigma->0) = 301.43568845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.6593464E+03 (-0.6549036E+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 = 15286.88313284 -Hartree energ DENC = -20803.15603666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.00817181 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01313544 eigenvalues EBANDS = -2911.51049863 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.91214302 eV energy without entropy = -357.92527846 energy(sigma->0) = -357.91652150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7536276E+02 (-0.7508808E+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 = 15286.88313284 -Hartree energ DENC = -20803.15603666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.00817181 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03037319 eigenvalues EBANDS = -2986.89049379 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.27490042 eV energy without entropy = -433.30527362 energy(sigma->0) = -433.28502482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.1691444E+01 (-0.1689021E+01) number of electron 184.0000010 magnetization augmentation part 8.2959327 magnetization Broyden mixing: rms(total) = 0.42703E+01 rms(broyden)= 0.42677E+01 rms(prec ) = 0.44304E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15286.88313284 -Hartree energ DENC = -20803.15603666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.00817181 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03057840 eigenvalues EBANDS = -2988.58214262 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.96634404 eV energy without entropy = -434.99692244 energy(sigma->0) = -434.97653684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.4604821E+02 (-0.1506365E+02) number of electron 184.0000007 magnetization augmentation part 6.3974233 magnetization Broyden mixing: rms(total) = 0.20871E+01 rms(broyden)= 0.20863E+01 rms(prec ) = 0.21249E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1495 1.1495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15286.88313284 -Hartree energ DENC = -21229.84875379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.34672949 PAW double counting = 10137.17057062 -9991.69290532 entropy T*S EENTRO = 0.04326256 eigenvalues EBANDS = -2536.06187501 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.91813301 eV energy without entropy = -388.96139557 energy(sigma->0) = -388.93255386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3491630E+01 (-0.1262015E+01) number of electron 184.0000007 magnetization augmentation part 6.1037480 magnetization Broyden mixing: rms(total) = 0.10434E+01 rms(broyden)= 0.10432E+01 rms(prec ) = 0.10686E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2890 1.2890 1.2890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15286.88313284 -Hartree energ DENC = -21369.87158693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.53965885 PAW double counting = 15058.66741427 -14913.90917692 entropy T*S EENTRO = 0.04504913 eigenvalues EBANDS = -2400.02270014 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.42650330 eV energy without entropy = -385.47155243 energy(sigma->0) = -385.44151967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1425159E+01 (-0.2720533E+00) number of electron 184.0000008 magnetization augmentation part 6.1999025 magnetization Broyden mixing: rms(total) = 0.43296E+00 rms(broyden)= 0.43287E+00 rms(prec ) = 0.45155E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4619 2.2437 1.0710 1.0710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15286.88313284 -Hartree energ DENC = -21440.44515890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.51724268 PAW double counting = 17303.47624495 -17158.93253977 entropy T*S EENTRO = 0.02685217 eigenvalues EBANDS = -2331.76882413 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.00134457 eV energy without entropy = -384.02819674 energy(sigma->0) = -384.01029529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5467107E+00 (-0.9172038E-01) number of electron 184.0000008 magnetization augmentation part 6.1717291 magnetization Broyden mixing: rms(total) = 0.11447E+00 rms(broyden)= 0.11429E+00 rms(prec ) = 0.13430E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3398 2.3023 1.1100 0.9735 0.9735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15286.88313284 -Hartree energ DENC = -21519.57809079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.60663559 PAW double counting = 18951.96239962 -18807.71612781 entropy T*S EENTRO = 0.02329088 eigenvalues EBANDS = -2255.87757979 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45463387 eV energy without entropy = -383.47792474 energy(sigma->0) = -383.46239749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.6948344E-01 (-0.2466432E-01) number of electron 184.0000009 magnetization augmentation part 6.1610593 magnetization Broyden mixing: rms(total) = 0.87062E-01 rms(broyden)= 0.86837E-01 rms(prec ) = 0.10275E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2438 2.2550 1.3453 1.0223 1.0223 0.5741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15286.88313284 -Hartree energ DENC = -21538.83133677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.20527934 PAW double counting = 19064.15982393 -18919.88792643 entropy T*S EENTRO = 0.04161112 eigenvalues EBANDS = -2237.19744007 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38515043 eV energy without entropy = -383.42676155 energy(sigma->0) = -383.39902081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2520895E-01 (-0.4173622E-02) number of electron 184.0000008 magnetization augmentation part 6.1571582 magnetization Broyden mixing: rms(total) = 0.60168E-01 rms(broyden)= 0.60037E-01 rms(prec ) = 0.75761E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2976 2.0226 2.0226 1.1556 1.1556 0.9310 0.4982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15286.88313284 -Hartree energ DENC = -21550.50901116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.43216921 PAW double counting = 19053.08982524 -18908.77054928 entropy T*S EENTRO = 0.04158231 eigenvalues EBANDS = -2225.76879625 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35994149 eV energy without entropy = -383.40152380 energy(sigma->0) = -383.37380226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1558292E-01 (-0.1353231E-01) number of electron 184.0000008 magnetization augmentation part 6.1577371 magnetization Broyden mixing: rms(total) = 0.45743E-01 rms(broyden)= 0.45611E-01 rms(prec ) = 0.57345E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2926 2.2380 2.2380 1.1931 1.1931 1.0484 0.7149 0.4224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15286.88313284 -Hartree energ DENC = -21569.29968047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.77447129 PAW double counting = 19036.14835537 -18891.75846940 entropy T*S EENTRO = 0.03962217 eigenvalues EBANDS = -2207.37349597 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34435856 eV energy without entropy = -383.38398074 energy(sigma->0) = -383.35756595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.8203606E-02 (-0.1612714E-02) number of electron 184.0000008 magnetization augmentation part 6.1559926 magnetization Broyden mixing: rms(total) = 0.44324E-01 rms(broyden)= 0.44278E-01 rms(prec ) = 0.53706E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3035 2.6172 2.6172 1.0804 1.0804 0.9276 0.9276 0.6663 0.5111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15286.88313284 -Hartree energ DENC = -21581.70837867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01135262 PAW double counting = 19038.30702012 -18893.89328482 entropy T*S EENTRO = 0.04260745 eigenvalues EBANDS = -2195.22031009 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33615496 eV energy without entropy = -383.37876240 energy(sigma->0) = -383.35035744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.6186149E-04 (-0.6594298E-02) number of electron 184.0000008 magnetization augmentation part 6.1533643 magnetization Broyden mixing: rms(total) = 0.53088E-01 rms(broyden)= 0.52895E-01 rms(prec ) = 0.60319E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2744 2.7494 2.7494 1.0643 1.0643 1.0871 1.0871 0.9164 0.4637 0.2877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15286.88313284 -Hartree energ DENC = -21592.85423609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17182138 PAW double counting = 19012.04726822 -18867.60836853 entropy T*S EENTRO = 0.04176873 eigenvalues EBANDS = -2184.25930897 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33621682 eV energy without entropy = -383.37798555 energy(sigma->0) = -383.35013973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.2359830E-02 (-0.3046792E-02) number of electron 184.0000008 magnetization augmentation part 6.1506853 magnetization Broyden mixing: rms(total) = 0.36758E-01 rms(broyden)= 0.36526E-01 rms(prec ) = 0.42465E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2276 3.0942 2.5928 1.1045 1.1045 1.0533 1.0533 0.8458 0.5637 0.5637 0.2996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15286.88313284 -Hartree energ DENC = -21599.33471335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25081355 PAW double counting = 18999.56856579 -18855.12181034 entropy T*S EENTRO = 0.03921282 eigenvalues EBANDS = -2177.86548358 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33857665 eV energy without entropy = -383.37778947 energy(sigma->0) = -383.35164759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4940286E-02 (-0.4803330E-03) number of electron 184.0000008 magnetization augmentation part 6.1516775 magnetization Broyden mixing: rms(total) = 0.14314E-01 rms(broyden)= 0.14126E-01 rms(prec ) = 0.19225E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2190 3.1895 2.5024 1.0940 1.0940 1.1489 1.1489 0.9601 0.9601 0.5124 0.5124 0.2858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15286.88313284 -Hartree energ DENC = -21603.45082597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28922983 PAW double counting = 18991.20178291 -18846.75027654 entropy T*S EENTRO = 0.04065444 eigenvalues EBANDS = -2173.79892003 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34351693 eV energy without entropy = -383.38417138 energy(sigma->0) = -383.35706842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.7477948E-02 (-0.1872018E-03) number of electron 184.0000008 magnetization augmentation part 6.1516595 magnetization Broyden mixing: rms(total) = 0.87423E-02 rms(broyden)= 0.87377E-02 rms(prec ) = 0.13659E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3310 4.0471 2.4916 1.9214 0.9867 0.9867 1.1582 1.0505 1.0505 0.9588 0.5165 0.5165 0.2883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15286.88313284 -Hartree energ DENC = -21607.03603518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32206726 PAW double counting = 18994.03966920 -18849.58883190 entropy T*S EENTRO = 0.04012602 eigenvalues EBANDS = -2170.25282873 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35099488 eV energy without entropy = -383.39112090 energy(sigma->0) = -383.36437022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1318397E-01 (-0.3346119E-03) number of electron 184.0000008 magnetization augmentation part 6.1514045 magnetization Broyden mixing: rms(total) = 0.93575E-02 rms(broyden)= 0.93367E-02 rms(prec ) = 0.11411E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3862 4.7359 2.5249 2.2617 1.0154 1.0154 1.2050 1.0962 1.0962 0.9660 0.7727 0.5210 0.5210 0.2889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15286.88313284 -Hartree energ DENC = -21615.56477605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37963876 PAW double counting = 18981.12736000 -18836.67049225 entropy T*S EENTRO = 0.03960577 eigenvalues EBANDS = -2161.80035353 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36417885 eV energy without entropy = -383.40378462 energy(sigma->0) = -383.37738077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7120839E-02 (-0.1654626E-03) number of electron 184.0000008 magnetization augmentation part 6.1508279 magnetization Broyden mixing: rms(total) = 0.85786E-02 rms(broyden)= 0.85732E-02 rms(prec ) = 0.10056E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4052 5.2213 2.4970 2.3331 1.3355 1.0561 1.0561 1.1172 1.1172 0.9168 0.9168 0.7800 0.5184 0.5184 0.2888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15286.88313284 -Hartree energ DENC = -21618.79307112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39736470 PAW double counting = 18979.29452185 -18834.83841097 entropy T*S EENTRO = 0.03944237 eigenvalues EBANDS = -2158.59598496 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37129969 eV energy without entropy = -383.41074206 energy(sigma->0) = -383.38444715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7168621E-02 (-0.6031135E-04) number of electron 184.0000008 magnetization augmentation part 6.1507583 magnetization Broyden mixing: rms(total) = 0.53181E-02 rms(broyden)= 0.53017E-02 rms(prec ) = 0.60897E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4979 6.0626 2.8115 2.5331 1.5302 1.5302 0.9374 0.9374 1.0904 1.0904 0.9635 0.8298 0.8298 0.5167 0.5167 0.2888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15286.88313284 -Hartree energ DENC = -21620.39511843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39415733 PAW double counting = 18981.70952172 -18837.25299239 entropy T*S EENTRO = 0.03975599 eigenvalues EBANDS = -2156.99863097 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37846831 eV energy without entropy = -383.41822430 energy(sigma->0) = -383.39172031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.5793370E-02 (-0.3955448E-04) number of electron 184.0000008 magnetization augmentation part 6.1508391 magnetization Broyden mixing: rms(total) = 0.40252E-02 rms(broyden)= 0.40069E-02 rms(prec ) = 0.46523E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5200 6.7144 2.9743 2.4352 1.5116 1.5116 0.9833 0.9833 1.2330 0.9849 0.9849 0.9553 0.9553 0.7686 0.5175 0.5175 0.2888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15286.88313284 -Hartree energ DENC = -21621.57713039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39008403 PAW double counting = 18985.77294569 -18841.31626372 entropy T*S EENTRO = 0.03991129 eigenvalues EBANDS = -2155.81864702 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38426168 eV energy without entropy = -383.42417297 energy(sigma->0) = -383.39756545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.2261391E-02 (-0.2090506E-04) number of electron 184.0000008 magnetization augmentation part 6.1509907 magnetization Broyden mixing: rms(total) = 0.21577E-02 rms(broyden)= 0.21459E-02 rms(prec ) = 0.25309E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5380 6.9500 3.1096 2.4657 1.6855 1.6855 1.1958 1.1958 0.9622 0.9622 1.0683 0.9206 0.9206 0.9043 0.7957 0.5176 0.5176 0.2888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15286.88313284 -Hartree energ DENC = -21621.87021914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38536662 PAW double counting = 18985.99910768 -18841.54158161 entropy T*S EENTRO = 0.03966164 eigenvalues EBANDS = -2155.52369670 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38652307 eV energy without entropy = -383.42618471 energy(sigma->0) = -383.39974362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2271796E-02 (-0.9319987E-05) number of electron 184.0000008 magnetization augmentation part 6.1508913 magnetization Broyden mixing: rms(total) = 0.19117E-02 rms(broyden)= 0.19084E-02 rms(prec ) = 0.21679E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6043 7.5821 3.6073 2.1736 2.1736 2.0176 0.9678 0.9678 1.2933 1.0972 1.0972 1.0412 1.0412 0.8450 0.8450 0.8039 0.5176 0.5176 0.2888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15286.88313284 -Hartree energ DENC = -21622.02358913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38225555 PAW double counting = 18988.14873104 -18843.69100417 entropy T*S EENTRO = 0.03960568 eigenvalues EBANDS = -2155.36963228 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38879487 eV energy without entropy = -383.42840054 energy(sigma->0) = -383.40199676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1568974E-02 (-0.7720040E-05) number of electron 184.0000008 magnetization augmentation part 6.1508680 magnetization Broyden mixing: rms(total) = 0.13805E-02 rms(broyden)= 0.13803E-02 rms(prec ) = 0.15292E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6567 7.9818 4.2766 2.4528 2.4528 1.5183 1.5183 0.9690 0.9690 1.1319 1.1319 1.0992 0.9617 0.9617 0.9681 0.9681 0.7920 0.5176 0.5176 0.2888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15286.88313284 -Hartree energ DENC = -21622.09943006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37760474 PAW double counting = 18988.46167195 -18844.00367898 entropy T*S EENTRO = 0.03963320 eigenvalues EBANDS = -2155.29100312 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39036384 eV energy without entropy = -383.42999704 energy(sigma->0) = -383.40357491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 252 total energy-change (2. order) :-0.6459996E-03 (-0.3383294E-05) number of electron 184.0000008 magnetization augmentation part 6.1508308 magnetization Broyden mixing: rms(total) = 0.66809E-03 rms(broyden)= 0.66430E-03 rms(prec ) = 0.76785E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6859 8.1947 4.5556 2.5364 2.5364 1.7586 1.7586 1.2229 1.2229 0.9609 0.9609 1.0776 1.0776 1.0730 0.8694 0.8694 0.9357 0.7834 0.5176 0.5176 0.2888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15286.88313284 -Hartree energ DENC = -21622.13559385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37643945 PAW double counting = 18988.26754166 -18843.80974413 entropy T*S EENTRO = 0.03969259 eigenvalues EBANDS = -2155.25418400 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39100984 eV energy without entropy = -383.43070243 energy(sigma->0) = -383.40424070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3318371E-03 (-0.1424267E-05) number of electron 184.0000008 magnetization augmentation part 6.1508119 magnetization Broyden mixing: rms(total) = 0.63673E-03 rms(broyden)= 0.63567E-03 rms(prec ) = 0.72381E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6824 8.1947 4.8685 2.5658 2.5658 1.6128 1.6128 1.4797 1.4797 0.9644 0.9644 1.1679 1.0754 1.0754 0.9121 0.9121 0.8577 0.8577 0.8397 0.5176 0.5176 0.2888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15286.88313284 -Hartree energ DENC = -21622.14652959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37606011 PAW double counting = 18987.31805613 -18842.86027010 entropy T*S EENTRO = 0.03969976 eigenvalues EBANDS = -2155.24319643 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39134168 eV energy without entropy = -383.43104144 energy(sigma->0) = -383.40457493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.1490940E-03 (-0.5620334E-06) number of electron 184.0000008 magnetization augmentation part 6.1507885 magnetization Broyden mixing: rms(total) = 0.35423E-03 rms(broyden)= 0.35020E-03 rms(prec ) = 0.40312E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7187 8.4414 4.9480 2.7066 2.7066 2.0502 2.0502 1.2687 1.2687 1.3022 1.3022 0.9599 0.9599 1.0497 1.0497 0.8689 0.8689 0.9390 0.9390 0.8080 0.5176 0.5176 0.2888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15286.88313284 -Hartree energ DENC = -21622.15717949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37632656 PAW double counting = 18987.05601749 -18842.59832350 entropy T*S EENTRO = 0.03964844 eigenvalues EBANDS = -2155.23281872 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39149077 eV energy without entropy = -383.43113922 energy(sigma->0) = -383.40470692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1152981E-03 (-0.4701970E-06) number of electron 184.0000008 magnetization augmentation part 6.1508013 magnetization Broyden mixing: rms(total) = 0.24487E-03 rms(broyden)= 0.24474E-03 rms(prec ) = 0.26895E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7301 8.7375 5.3978 3.0565 2.5191 1.8807 1.8807 1.5123 1.5123 1.2162 1.2162 0.9632 0.9632 1.1175 1.1175 1.0316 0.9033 0.9033 0.8758 0.8758 0.7878 0.5176 0.5176 0.2888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15286.88313284 -Hartree energ DENC = -21622.16583865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37643149 PAW double counting = 18986.77384413 -18842.31616579 entropy T*S EENTRO = 0.03965701 eigenvalues EBANDS = -2155.22437269 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39160607 eV energy without entropy = -383.43126308 energy(sigma->0) = -383.40482507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.3093008E-04 (-0.1907713E-06) number of electron 184.0000008 magnetization augmentation part 6.1508030 magnetization Broyden mixing: rms(total) = 0.20299E-03 rms(broyden)= 0.20289E-03 rms(prec ) = 0.22816E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7328 8.7684 5.4882 3.0468 2.4461 2.0943 2.0943 1.8185 1.8185 1.1603 1.1603 0.9618 0.9618 1.1530 1.1530 0.2888 0.5176 0.5176 0.8922 0.8922 0.9922 0.8820 0.8820 0.7981 0.7981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15286.88313284 -Hartree energ DENC = -21622.15935384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37633469 PAW double counting = 18986.88205685 -18842.42432925 entropy T*S EENTRO = 0.03964944 eigenvalues EBANDS = -2155.23083333 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39163700 eV energy without entropy = -383.43128644 energy(sigma->0) = -383.40485348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.2509008E-04 (-0.1131328E-06) number of electron 184.0000008 magnetization augmentation part 6.1508033 magnetization Broyden mixing: rms(total) = 0.85599E-04 rms(broyden)= 0.84483E-04 rms(prec ) = 0.10415E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7523 8.8933 5.8958 3.5825 2.5023 1.9666 1.7617 1.7617 1.5805 1.5805 1.2469 1.2469 0.9624 0.9624 1.2823 0.2888 0.5176 0.5176 1.0322 1.0322 0.8841 0.8841 0.9316 0.8576 0.8576 0.7785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15286.88313284 -Hartree energ DENC = -21622.15243622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37626616 PAW double counting = 18987.09290173 -18842.63514835 entropy T*S EENTRO = 0.03966212 eigenvalues EBANDS = -2155.23774598 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39166209 eV energy without entropy = -383.43132421 energy(sigma->0) = -383.40488280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.2178321E-04 (-0.8855903E-07) number of electron 184.0000008 magnetization augmentation part 6.1507974 magnetization Broyden mixing: rms(total) = 0.68700E-04 rms(broyden)= 0.68601E-04 rms(prec ) = 0.78947E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7384 8.9198 5.9029 3.5798 2.3731 2.1727 2.1727 1.7511 1.7511 1.3291 1.3291 1.2249 1.2249 0.9614 0.9614 1.1117 1.1117 0.2888 0.5176 0.5176 0.8881 0.8881 0.8848 0.8848 0.8145 0.8181 0.8181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15286.88313284 -Hartree energ DENC = -21622.15065422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37625647 PAW double counting = 18987.01305638 -18842.55531056 entropy T*S EENTRO = 0.03965566 eigenvalues EBANDS = -2155.23952604 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39168387 eV energy without entropy = -383.43133954 energy(sigma->0) = -383.40490243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4254067E-05 (-0.2482321E-07) number of electron 184.0000008 magnetization augmentation part 6.1507974 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15286.88313284 -Hartree energ DENC = -21622.15105439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37625367 PAW double counting = 18986.98778950 -18842.53004612 entropy T*S EENTRO = 0.03965705 eigenvalues EBANDS = -2155.23912629 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39168813 eV energy without entropy = -383.43134518 energy(sigma->0) = -383.40490714 -------------------------------------------------------------------------------------------------------- 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 -57.6106 2 -57.5299 3 -57.8671 4 -57.7098 5 -57.5361 6 -58.0387 7 -93.1763 8 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-.550E+01 0.276E+01 -.251E-05 0.322E-04 -.667E-04 ----------------------------------------------------------------------------------------------- -.428E+02 0.212E+02 0.930E+02 0.284E-13 -.398E-12 -.121E-12 0.428E+02 -.212E+02 -.930E+02 -.134E-02 0.924E-03 0.240E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.75488 10.71391 6.34510 -0.022148 0.016241 -0.000828 11.13380 8.53378 8.54133 0.002664 -0.004084 0.001151 13.86995 10.43160 6.18144 -0.069807 0.093419 0.041965 17.50341 6.94044 4.63335 0.021549 -0.011695 -0.008061 15.60256 7.75563 6.94675 -0.029521 -0.061760 -0.083348 15.19764 4.94622 4.00996 -0.000599 -0.000186 -0.003895 10.18341 10.05253 8.01046 0.017187 0.013667 0.017965 12.40125 11.57178 6.27850 0.030151 0.025973 -0.030691 7.02644 9.72494 8.35036 0.039915 -0.015481 -0.010284 5.35720 8.06454 10.20011 0.002317 0.004228 0.003972 6.90563 6.75094 7.86246 -0.003152 0.001886 -0.000910 17.36966 7.60357 6.39031 0.006501 -0.042243 0.031368 17.02443 5.15888 4.36412 -0.001943 -0.005999 -0.007971 19.34988 10.00674 6.89361 0.029865 0.012202 0.025478 19.08028 12.18346 8.95479 -0.024463 0.004309 0.015123 18.16755 12.70368 6.11415 0.015901 -0.014992 0.009111 10.28319 11.25786 9.13946 -0.010846 -0.019012 -0.002032 8.59795 9.61136 7.89116 -0.054070 -0.006324 0.006844 12.45980 12.44557 7.71139 -0.036175 0.047746 0.008879 12.41665 12.58336 4.95905 -0.060712 0.088240 -0.022155 18.22831 6.62721 7.41032 0.122935 -0.054367 0.005125 18.03751 9.11131 6.46282 -0.006421 -0.014568 -0.003280 17.48007 4.38537 5.77828 -0.004137 -0.009112 0.006437 17.91625 4.42019 3.16588 -0.003850 0.005772 -0.021573 6.43796 8.15103 8.82218 -0.000794 0.002712 -0.003619 6.94252 6.99670 6.15803 -0.009612 -0.004216 -0.005335 3.93143 9.03052 10.09271 -0.003860 -0.003007 -0.002076 18.88434 11.62862 7.29936 -0.029228 0.009206 -0.071014 18.50180 12.31693 4.46626 -0.082462 0.048081 0.141498 20.66180 12.57947 9.50022 0.198465 0.041467 0.011101 10.74286 9.90528 5.59447 0.010075 0.009688 -0.002170 10.00670 11.45555 6.01456 -0.049219 0.001039 -0.006467 10.99571 11.90132 8.94330 0.009616 0.007090 -0.002080 11.03395 7.71362 7.81414 -0.000686 -0.002704 -0.000162 10.75383 8.17230 9.50898 0.000171 0.001034 -0.001846 12.20521 8.75322 8.66565 -0.000946 -0.000435 -0.001754 14.83339 10.96134 6.17810 0.031263 0.099499 -0.012338 13.82988 9.80788 5.27789 -0.055609 0.005123 -0.086682 13.88784 9.75710 7.04522 -0.088178 0.047741 0.059457 13.21860 13.03115 7.86196 -0.001183 0.010215 0.003192 13.27274 12.75119 4.53502 -0.013640 0.010818 0.007177 6.85428 10.63842 9.51986 0.001612 0.005062 0.001745 6.26226 10.25678 7.18454 0.000572 0.002361 -0.006397 4.97092 6.63060 10.32217 0.002922 -0.003266 0.004148 6.04859 8.55181 11.42838 0.002164 0.003288 -0.000830 8.28339 6.31742 8.23607 0.001590 -0.001005 -0.001464 5.91181 5.68292 8.16726 -0.002794 -0.001454 0.001282 7.73502 7.47829 5.73970 0.000195 0.000364 -0.000209 6.08805 7.21201 5.64876 0.004499 -0.000811 0.004003 3.92603 9.98268 10.44841 0.001670 0.000877 -0.000831 3.25160 8.91191 9.34558 0.006726 -0.000534 0.006692 16.92063 7.57556 3.94400 0.002309 0.005862 0.013526 18.56282 7.04304 4.33929 0.013772 -0.003151 -0.019917 18.17312 5.68549 7.14649 0.023473 -0.021744 0.015025 15.04197 8.40302 6.26512 0.068114 -0.094742 -0.040584 15.54942 8.20873 7.94649 0.022815 -0.033352 0.065281 15.08277 6.78807 6.97808 0.072919 -0.105802 0.060670 14.91803 3.88386 3.94081 0.006422 -0.000945 0.001095 14.91952 5.42909 3.05949 -0.005699 -0.001545 0.000676 14.58542 5.40352 4.80184 0.001694 -0.001942 0.002750 17.56408 3.41863 5.74474 0.004784 0.010061 -0.004012 17.51957 4.33815 2.28501 0.006725 0.001965 0.014180 20.01163 9.43302 8.10381 -0.007582 -0.000009 -0.011246 20.30208 10.00082 5.74365 -0.009358 -0.002581 0.002073 18.25470 13.42468 9.05365 -0.004251 0.001383 -0.013305 18.58938 11.12390 9.87943 -0.005515 -0.013407 -0.003263 16.67488 12.68686 6.22803 -0.001881 0.004967 -0.005197 18.67738 14.08089 6.38461 -0.006808 -0.013619 -0.013157 18.01086 11.54918 4.01898 -0.054130 -0.068298 -0.053397 19.44758 12.38877 4.10589 0.125326 0.008320 -0.049737 21.30556 11.83422 9.76719 -0.079003 0.085179 -0.032226 21.17338 13.36211 9.09074 -0.068595 -0.098691 0.057352 ----------------------------------------------------------------------------------- total drift: -0.008718 -0.019029 0.032115 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3916881279 eV energy without entropy= -383.4313451789 energy(sigma->0) = -383.40490714 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.495 0.013 2.179 2 0.672 1.505 0.017 2.194 3 0.674 1.513 0.017 2.204 4 0.672 1.492 0.013 2.177 5 0.674 1.514 0.017 2.206 6 0.672 1.504 0.017 2.193 7 0.666 0.959 0.335 1.961 8 0.673 0.965 0.320 1.958 9 0.674 0.965 0.272 1.911 10 0.678 0.982 0.237 1.898 11 0.679 0.981 0.235 1.895 12 0.668 0.964 0.337 1.969 13 0.672 0.958 0.318 1.948 14 0.674 0.966 0.273 1.913 15 0.678 0.983 0.239 1.900 16 0.679 0.977 0.237 1.893 17 1.244 2.948 0.010 4.202 18 1.233 2.980 0.004 4.217 19 1.243 2.950 0.010 4.202 20 1.245 2.944 0.011 4.200 21 1.245 2.948 0.011 4.204 22 1.235 2.974 0.005 4.214 23 1.242 2.951 0.010 4.203 24 1.245 2.944 0.010 4.199 25 0.976 2.190 0.006 3.171 26 0.963 2.236 0.014 3.213 27 0.962 2.238 0.014 3.213 28 0.974 2.198 0.006 3.178 29 0.963 2.237 0.014 3.214 30 0.963 2.234 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 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 0.163 38 0.162 0.002 0.000 0.165 39 0.163 0.002 0.000 0.165 40 0.154 0.006 0.000 0.161 41 0.155 0.006 0.000 0.161 42 0.151 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 0.161 54 0.149 0.006 0.000 0.155 55 0.163 0.002 0.000 0.166 56 0.162 0.002 0.000 0.164 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 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 0.152 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 0.153 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.166 70 0.162 0.004 0.000 0.166 71 0.160 0.004 0.000 0.164 72 0.160 0.004 0.000 0.164 -------------------------------------------------- tot 33.11 55.80 3.04 91.96 total amount of memory used by VASP MPI-rank0 1508464. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. 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): 310.908 User time (sec): 306.353 System time (sec): 4.555 Elapsed time (sec): 311.028 Maximum memory used (kb): 2884212. Average memory used (kb): N/A Minor page faults: 256701 Major page faults: 0 Voluntary context switches: 3362