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 04:50:54 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 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 NPAR = 3 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 0.203 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.254 0.399 0.257- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.579 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.269 0.525 0.166- 33 0.98 7 1.65 18 0.296 0.512 0.335- 9 1.65 7 1.65 19 0.180 0.563 0.130- 40 0.97 8 1.68 20 0.121 0.599 0.252- 41 0.97 8 1.67 21 0.616 0.581 0.350- 54 0.98 12 1.65 22 0.638 0.498 0.484- 14 1.64 12 1.65 23 0.651 0.712 0.352- 61 0.97 13 1.68 24 0.703 0.765 0.478- 62 0.97 13 1.67 25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76 26 0.333 0.462 0.550- 49 1.02 48 1.02 11 1.73 27 0.459 0.557 0.347- 50 1.02 51 1.02 10 1.73 28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76 29 0.614 0.383 0.667- 69 1.02 70 1.02 16 1.72 30 0.619 0.256 0.348- 72 1.02 71 1.02 15 1.73 31 0.191 0.501 0.364- 1 1.10 32 0.210 0.580 0.330- 1 1.10 33 0.244 0.545 0.135- 17 0.98 34 0.249 0.376 0.323- 2 1.10 35 0.286 0.380 0.230- 2 1.10 36 0.228 0.382 0.212- 2 1.10 37 0.098 0.464 0.157- 3 1.10 38 0.109 0.440 0.269- 3 1.10 39 0.147 0.418 0.183- 3 1.10 40 0.162 0.587 0.087- 19 0.97 41 0.092 0.586 0.278- 20 0.97 42 0.364 0.561 0.250- 9 1.49 43 0.347 0.600 0.401- 9 1.49 44 0.461 0.424 0.393- 10 1.50 45 0.439 0.460 0.244- 10 1.49 46 0.331 0.375 0.424- 11 1.49 47 0.402 0.390 0.504- 11 1.49 48 0.301 0.478 0.539- 26 1.02 49 0.349 0.493 0.594- 26 1.02 50 0.482 0.572 0.301- 27 1.02 51 0.465 0.579 0.407- 27 1.02 52 0.654 0.638 0.580- 4 1.10 53 0.692 0.618 0.494- 4 1.10 54 0.628 0.623 0.328- 21 0.98 55 0.561 0.569 0.580- 5 1.10 56 0.539 0.542 0.477- 5 1.10 57 0.547 0.629 0.497- 5 1.10 58 0.607 0.824 0.477- 6 1.10 59 0.610 0.779 0.580- 6 1.10 60 0.576 0.750 0.492- 6 1.10 61 0.659 0.750 0.314- 23 0.97 62 0.703 0.800 0.523- 24 0.97 63 0.660 0.415 0.359- 14 1.50 64 0.688 0.400 0.510- 14 1.49 65 0.542 0.287 0.418- 15 1.49 66 0.575 0.362 0.305- 15 1.49 67 0.541 0.414 0.586- 16 1.49 68 0.561 0.295 0.592- 16 1.49 69 0.620 0.432 0.682- 29 1.02 70 0.641 0.354 0.680- 29 1.02 71 0.643 0.267 0.303- 30 1.02 72 0.628 0.218 0.389- 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) 0.202551500 0.529217990 0.305576380 0.254448330 0.398918640 0.256879230 0.124250300 0.457987710 0.206926010 0.657682900 0.636767410 0.507023180 0.561054410 0.578901360 0.508308160 0.607720650 0.773809090 0.506821210 0.256426550 0.492093740 0.263754890 0.155845900 0.537637740 0.224647410 0.347937860 0.541403270 0.339848960 0.437141500 0.476906440 0.340771160 0.362300120 0.424260280 0.464336160 0.618209350 0.572844670 0.459239120 0.655340360 0.723380860 0.462057440 0.648562530 0.420234340 0.455649810 0.583579930 0.318892170 0.385153870 0.578506200 0.364582960 0.580076820 0.268979860 0.525115340 0.165824430 0.296495120 0.512275180 0.334579030 0.180276370 0.563365260 0.130249330 0.120515590 0.598750590 0.251889950 0.615980880 0.581029890 0.349572010 0.638054900 0.498152050 0.483597840 0.651367890 0.712435470 0.351584360 0.702855880 0.764936590 0.477702590 0.382717000 0.478551630 0.381649520 0.333103230 0.462011790 0.549726670 0.459182260 0.556596860 0.346918160 0.603169980 0.368087860 0.473676130 0.613639150 0.383430050 0.667146080 0.618569920 0.256139760 0.347801380 0.190883720 0.500632840 0.364034710 0.210393830 0.580076520 0.329657990 0.243517420 0.545445200 0.135156600 0.249284120 0.375899620 0.322695230 0.286164910 0.379887060 0.230130540 0.227662730 0.381916850 0.212158390 0.097736840 0.464246770 0.156861380 0.108688380 0.440313580 0.269124920 0.146610920 0.418115490 0.183322050 0.161795110 0.586636660 0.087228430 0.092128430 0.586332710 0.277727790 0.364346100 0.561458470 0.250064250 0.346742680 0.600206820 0.400926920 0.461066310 0.424357960 0.393198280 0.439180540 0.459582030 0.243960760 0.330844060 0.375154470 0.423950050 0.401769980 0.390003270 0.503532520 0.301464900 0.478458870 0.538655910 0.349045990 0.492506310 0.593634620 0.481963510 0.571546490 0.300919040 0.465024140 0.578850510 0.406914620 0.653613470 0.638267090 0.580108720 0.691767190 0.618084740 0.494466810 0.628228940 0.623419620 0.327604770 0.561105000 0.569055220 0.580485920 0.538980460 0.541937700 0.476572610 0.546576090 0.628814480 0.497364590 0.606962860 0.824264150 0.477472990 0.609821560 0.779326640 0.579783030 0.575627040 0.749673900 0.491764340 0.659162000 0.749959470 0.313643820 0.703250810 0.799814200 0.522562830 0.660057480 0.415161400 0.358881140 0.687732960 0.399764390 0.510450830 0.541805670 0.286935080 0.417959040 0.575433430 0.361693970 0.305491250 0.541213210 0.413837800 0.586369450 0.561388660 0.295085120 0.591732220 0.620225270 0.432045170 0.681844410 0.640720210 0.354390980 0.680239040 0.643152520 0.267175130 0.303357530 0.628072050 0.218251240 0.388810550 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) 0.20255150 0.52921799 0.30557638 0.25444833 0.39891864 0.25687923 0.12425030 0.45798771 0.20692601 0.65768290 0.63676741 0.50702318 0.56105441 0.57890136 0.50830816 0.60772065 0.77380909 0.50682121 0.25642655 0.49209374 0.26375489 0.15584590 0.53763774 0.22464741 0.34793786 0.54140327 0.33984896 0.43714150 0.47690644 0.34077116 0.36230012 0.42426028 0.46433616 0.61820935 0.57284467 0.45923912 0.65534036 0.72338086 0.46205744 0.64856253 0.42023434 0.45564981 0.58357993 0.31889217 0.38515387 0.57850620 0.36458296 0.58007682 0.26897986 0.52511534 0.16582443 0.29649512 0.51227518 0.33457903 0.18027637 0.56336526 0.13024933 0.12051559 0.59875059 0.25188995 0.61598088 0.58102989 0.34957201 0.63805490 0.49815205 0.48359784 0.65136789 0.71243547 0.35158436 0.70285588 0.76493659 0.47770259 0.38271700 0.47855163 0.38164952 0.33310323 0.46201179 0.54972667 0.45918226 0.55659686 0.34691816 0.60316998 0.36808786 0.47367613 0.61363915 0.38343005 0.66714608 0.61856992 0.25613976 0.34780138 0.19088372 0.50063284 0.36403471 0.21039383 0.58007652 0.32965799 0.24351742 0.54544520 0.13515660 0.24928412 0.37589962 0.32269523 0.28616491 0.37988706 0.23013054 0.22766273 0.38191685 0.21215839 0.09773684 0.46424677 0.15686138 0.10868838 0.44031358 0.26912492 0.14661092 0.41811549 0.18332205 0.16179511 0.58663666 0.08722843 0.09212843 0.58633271 0.27772779 0.36434610 0.56145847 0.25006425 0.34674268 0.60020682 0.40092692 0.46106631 0.42435796 0.39319828 0.43918054 0.45958203 0.24396076 0.33084406 0.37515447 0.42395005 0.40176998 0.39000327 0.50353252 0.30146490 0.47845887 0.53865591 0.34904599 0.49250631 0.59363462 0.48196351 0.57154649 0.30091904 0.46502414 0.57885051 0.40691462 0.65361347 0.63826709 0.58010872 0.69176719 0.61808474 0.49446681 0.62822894 0.62341962 0.32760477 0.56110500 0.56905522 0.58048592 0.53898046 0.54193770 0.47657261 0.54657609 0.62881448 0.49736459 0.60696286 0.82426415 0.47747299 0.60982156 0.77932664 0.57978303 0.57562704 0.74967390 0.49176434 0.65916200 0.74995947 0.31364382 0.70325081 0.79981420 0.52256283 0.66005748 0.41516140 0.35888114 0.68773296 0.39976439 0.51045083 0.54180567 0.28693508 0.41795904 0.57543343 0.36169397 0.30549125 0.54121321 0.41383780 0.58636945 0.56138866 0.29508512 0.59173222 0.62022527 0.43204517 0.68184441 0.64072021 0.35439098 0.68023904 0.64315252 0.26717513 0.30335753 0.62807205 0.21825124 0.38881055 position of ions in cartesian coordinates (Angst): 6.07654500 10.58435980 4.58364570 7.63344990 7.97837280 3.85318845 3.72750900 9.15975420 3.10389015 19.73048700 12.73534820 7.60534770 16.83163230 11.57802720 7.62462240 18.23161950 15.47618180 7.60231815 7.69279650 9.84187480 3.95632335 4.67537700 10.75275480 3.36971115 10.43813580 10.82806540 5.09773440 13.11424500 9.53812880 5.11156740 10.86900360 8.48520560 6.96504240 18.54628050 11.45689340 6.88858680 19.66021080 14.46761720 6.93086160 19.45687590 8.40468680 6.83474715 17.50739790 6.37784340 5.77730805 17.35518600 7.29165920 8.70115230 8.06939580 10.50230680 2.48736645 8.89485360 10.24550360 5.01868545 5.40829110 11.26730520 1.95373995 3.61546770 11.97501180 3.77834925 18.47942640 11.62059780 5.24358015 19.14164700 9.96304100 7.25396760 19.54103670 14.24870940 5.27376540 21.08567640 15.29873180 7.16553885 11.48151000 9.57103260 5.72474280 9.99309690 9.24023580 8.24590005 13.77546780 11.13193720 5.20377240 18.09509940 7.36175720 7.10514195 18.40917450 7.66860100 10.00719120 18.55709760 5.12279520 5.21702070 5.72651160 10.01265680 5.46052065 6.31181490 11.60153040 4.94486985 7.30552260 10.90890400 2.02734900 7.47852360 7.51799240 4.84042845 8.58494730 7.59774120 3.45195810 6.82988190 7.63833700 3.18237585 2.93210520 9.28493540 2.35292070 3.26065140 8.80627160 4.03687380 4.39832760 8.36230980 2.74983075 4.85385330 11.73273320 1.30842645 2.76385290 11.72665420 4.16591685 10.93038300 11.22916940 3.75096375 10.40228040 12.00413640 6.01390380 13.83198930 8.48715920 5.89797420 13.17541620 9.19164060 3.65941140 9.92532180 7.50308940 6.35925075 12.05309940 7.80006540 7.55298780 9.04394700 9.56917740 8.07983865 10.47137970 9.85012620 8.90451930 14.45890530 11.43092980 4.51378560 13.95072420 11.57701020 6.10371930 19.60840410 12.76534180 8.70163080 20.75301570 12.36169480 7.41700215 18.84686820 12.46839240 4.91407155 16.83315000 11.38110440 8.70728880 16.16941380 10.83875400 7.14858915 16.39728270 12.57628960 7.46046885 18.20888580 16.48528300 7.16209485 18.29464680 15.58653280 8.69674545 17.26881120 14.99347800 7.37646510 19.77486000 14.99918940 4.70465730 21.09752430 15.99628400 7.83844245 19.80172440 8.30322800 5.38321710 20.63198880 7.99528780 7.65676245 16.25417010 5.73870160 6.26938560 17.26300290 7.23387940 4.58236875 16.23639630 8.27675600 8.79554175 16.84165980 5.90170240 8.87598330 18.60675810 8.64090340 10.22766615 19.22160630 7.08781960 10.20358560 19.29457560 5.34350260 4.55036295 18.84216150 4.36502480 5.83215825 -------------------------------------------------------------------------------------------------------- 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 562999. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7967. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. 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 2377 Maximum index for augmentation-charges 1419 (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 : 330 total energy-change (2. order) : 0.1447196E+04 (-0.4419276E+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 = 13797.95336248 -Hartree energ DENC = -19316.73272199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71489702 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02349059 eigenvalues EBANDS = -1103.61312989 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.19585041 eV energy without entropy = 1447.17235982 energy(sigma->0) = 1447.18802021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223076E+04 (-0.1145957E+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 = 13797.95336248 -Hartree energ DENC = -19316.73272199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71489702 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03561048 eigenvalues EBANDS = -2326.70118506 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.11991512 eV energy without entropy = 224.08430464 energy(sigma->0) = 224.10804496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872038E+03 (-0.5837644E+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 = 13797.95336248 -Hartree energ DENC = -19316.73272199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71489702 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03396369 eigenvalues EBANDS = -2913.90337078 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.08391738 eV energy without entropy = -363.11788108 energy(sigma->0) = -363.09523861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7042858E+02 (-0.7015324E+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 = 13797.95336248 -Hartree energ DENC = -19316.73272199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71489702 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03916522 eigenvalues EBANDS = -2984.33715586 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.51250094 eV energy without entropy = -433.55166616 energy(sigma->0) = -433.52555601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1572727E+01 (-0.1570228E+01) number of electron 184.0000058 magnetization augmentation part 8.2865981 magnetization Broyden mixing: rms(total) = 0.42605E+01 rms(broyden)= 0.42580E+01 rms(prec ) = 0.44207E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.95336248 -Hartree energ DENC = -19316.73272199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71489702 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03937359 eigenvalues EBANDS = -2985.91009127 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.08522798 eV energy without entropy = -435.12460156 energy(sigma->0) = -435.09835250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4598360E+02 (-0.1480874E+02) number of electron 184.0000043 magnetization augmentation part 6.3924017 magnetization Broyden mixing: rms(total) = 0.20797E+01 rms(broyden)= 0.20790E+01 rms(prec ) = 0.21182E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1506 1.1506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.95336248 -Hartree energ DENC = -19745.53722146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.03104188 PAW double counting = 10120.08771277 -9974.59607391 entropy T*S EENTRO = 0.04814543 eigenvalues EBANDS = -2531.33030129 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.10162849 eV energy without entropy = -389.14977392 energy(sigma->0) = -389.11767697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3472568E+01 (-0.1352087E+01) number of electron 184.0000040 magnetization augmentation part 6.0997775 magnetization Broyden mixing: rms(total) = 0.10399E+01 rms(broyden)= 0.10397E+01 rms(prec ) = 0.10651E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2882 1.2882 1.2882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.95336248 -Hartree energ DENC = -19888.31361958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.24933636 PAW double counting = 15010.63744958 -14865.86571367 entropy T*S EENTRO = 0.02796814 eigenvalues EBANDS = -2392.55954959 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62906069 eV energy without entropy = -385.65702883 energy(sigma->0) = -385.63838340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1477926E+01 (-0.2099340E+00) number of electron 184.0000042 magnetization augmentation part 6.1964241 magnetization Broyden mixing: rms(total) = 0.43245E+00 rms(broyden)= 0.43238E+00 rms(prec ) = 0.45206E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4751 2.2746 1.0753 1.0753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.95336248 -Hartree energ DENC = -19961.46444949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.24033745 PAW double counting = 17225.81811606 -17081.25633789 entropy T*S EENTRO = 0.04055173 eigenvalues EBANDS = -2321.72442026 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15113433 eV energy without entropy = -384.19168606 energy(sigma->0) = -384.16465157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5419202E+00 (-0.1722899E+00) number of electron 184.0000042 magnetization augmentation part 6.1676985 magnetization Broyden mixing: rms(total) = 0.13833E+00 rms(broyden)= 0.13817E+00 rms(prec ) = 0.15702E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3051 2.2898 1.0798 0.9254 0.9254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.95336248 -Hartree energ DENC = -20044.31894161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.45060715 PAW double counting = 18910.81948989 -18766.56697400 entropy T*S EENTRO = 0.02473346 eigenvalues EBANDS = -2242.21319708 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60921412 eV energy without entropy = -383.63394757 energy(sigma->0) = -383.61745860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6634134E-01 (-0.3327935E-01) number of electron 184.0000041 magnetization augmentation part 6.1600357 magnetization Broyden mixing: rms(total) = 0.10534E+00 rms(broyden)= 0.10515E+00 rms(prec ) = 0.12221E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1873 2.3098 1.0854 1.0346 0.7534 0.7534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.95336248 -Hartree energ DENC = -20060.34249141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.86294095 PAW double counting = 18968.68005937 -18824.39675257 entropy T*S EENTRO = 0.03300832 eigenvalues EBANDS = -2226.57470553 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54287278 eV energy without entropy = -383.57588110 energy(sigma->0) = -383.55387556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.2515367E-01 (-0.2465643E-01) number of electron 184.0000041 magnetization augmentation part 6.1553765 magnetization Broyden mixing: rms(total) = 0.99128E-01 rms(broyden)= 0.98930E-01 rms(prec ) = 0.11667E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1740 2.2493 1.3222 1.0919 1.0919 0.9115 0.3772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.95336248 -Hartree energ DENC = -20069.37986541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.07288020 PAW double counting = 18993.61864253 -18849.31172450 entropy T*S EENTRO = 0.04038241 eigenvalues EBANDS = -2217.75310242 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51771911 eV energy without entropy = -383.55810152 energy(sigma->0) = -383.53117991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2455389E-01 (-0.2423766E-01) number of electron 184.0000041 magnetization augmentation part 6.1589373 magnetization Broyden mixing: rms(total) = 0.88045E-01 rms(broyden)= 0.87777E-01 rms(prec ) = 0.10148E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1277 2.0832 1.8593 1.0623 1.0623 0.7479 0.7479 0.3309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.95336248 -Hartree energ DENC = -20083.97542089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.29751111 PAW double counting = 18976.41972497 -18832.05488037 entropy T*S EENTRO = 0.04508106 eigenvalues EBANDS = -2203.42024918 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49316522 eV energy without entropy = -383.53824628 energy(sigma->0) = -383.50819224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1498506E-01 (-0.1712645E-01) number of electron 184.0000042 magnetization augmentation part 6.1540652 magnetization Broyden mixing: rms(total) = 0.72166E-01 rms(broyden)= 0.71892E-01 rms(prec ) = 0.85096E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1078 2.1358 2.1358 1.0967 1.0967 0.7616 0.7616 0.4372 0.4372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.95336248 -Hartree energ DENC = -20094.05932414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.48441675 PAW double counting = 18967.74237670 -18823.35394324 entropy T*S EENTRO = 0.04596440 eigenvalues EBANDS = -2193.53273872 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47818016 eV energy without entropy = -383.52414456 energy(sigma->0) = -383.49350163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1320800E-01 (-0.2969506E-02) number of electron 184.0000041 magnetization augmentation part 6.1525782 magnetization Broyden mixing: rms(total) = 0.38041E-01 rms(broyden)= 0.37832E-01 rms(prec ) = 0.48356E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2068 2.5953 2.5953 1.0991 1.0991 0.9189 0.9189 0.8546 0.3901 0.3901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.95336248 -Hartree energ DENC = -20106.03678204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.68440717 PAW double counting = 18961.99596803 -18817.58090394 entropy T*S EENTRO = 0.04388594 eigenvalues EBANDS = -2181.76661541 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46497217 eV energy without entropy = -383.50885811 energy(sigma->0) = -383.47960082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2480731E-02 (-0.1430782E-02) number of electron 184.0000041 magnetization augmentation part 6.1502044 magnetization Broyden mixing: rms(total) = 0.25473E-01 rms(broyden)= 0.25371E-01 rms(prec ) = 0.32574E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2195 2.9792 2.5895 1.1349 1.1349 1.0941 0.9274 0.9274 0.5927 0.4074 0.4074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.95336248 -Hartree energ DENC = -20123.84055809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.94314030 PAW double counting = 18939.24566586 -18794.79497704 entropy T*S EENTRO = 0.04501734 eigenvalues EBANDS = -2164.25584789 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46249144 eV energy without entropy = -383.50750878 energy(sigma->0) = -383.47749722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5605109E-02 (-0.7934309E-03) number of electron 184.0000041 magnetization augmentation part 6.1489543 magnetization Broyden mixing: rms(total) = 0.20390E-01 rms(broyden)= 0.20352E-01 rms(prec ) = 0.25714E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2359 3.4168 2.5306 1.1900 1.1900 0.9874 0.9874 0.9441 0.7746 0.7746 0.3996 0.3996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.95336248 -Hartree energ DENC = -20132.41472991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03858781 PAW double counting = 18923.72747642 -18779.26916626 entropy T*S EENTRO = 0.04695933 eigenvalues EBANDS = -2155.79229201 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46809655 eV energy without entropy = -383.51505588 energy(sigma->0) = -383.48374966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7397864E-02 (-0.2795716E-03) number of electron 184.0000041 magnetization augmentation part 6.1484568 magnetization Broyden mixing: rms(total) = 0.16498E-01 rms(broyden)= 0.16443E-01 rms(prec ) = 0.20383E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2387 3.6471 2.5145 1.2859 1.2859 1.0197 1.0197 1.1166 0.7930 0.7930 0.5794 0.4049 0.4049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.95336248 -Hartree energ DENC = -20139.10721874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08725514 PAW double counting = 18908.97454988 -18764.50947226 entropy T*S EENTRO = 0.04926536 eigenvalues EBANDS = -2149.16494186 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47549441 eV energy without entropy = -383.52475977 energy(sigma->0) = -383.49191620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) :-0.7949460E-02 (-0.2988874E-03) number of electron 184.0000041 magnetization augmentation part 6.1476914 magnetization Broyden mixing: rms(total) = 0.14100E-01 rms(broyden)= 0.14071E-01 rms(prec ) = 0.16992E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2926 3.8306 2.5447 1.5702 1.5702 1.0877 1.0877 0.9916 0.9916 0.8607 0.8607 0.6012 0.4033 0.4033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.95336248 -Hartree energ DENC = -20144.10526912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11850824 PAW double counting = 18904.06192830 -18759.59697747 entropy T*S EENTRO = 0.05091766 eigenvalues EBANDS = -2144.20761956 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48344387 eV energy without entropy = -383.53436153 energy(sigma->0) = -383.50041643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.9494930E-02 (-0.6317426E-03) number of electron 184.0000041 magnetization augmentation part 6.1480975 magnetization Broyden mixing: rms(total) = 0.22823E-01 rms(broyden)= 0.22758E-01 rms(prec ) = 0.24738E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2286 4.0507 2.5171 1.8941 1.2667 1.0156 1.0156 0.9958 0.9958 0.6986 0.6986 0.6225 0.6225 0.4038 0.4038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.95336248 -Hartree energ DENC = -20147.74876180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12381073 PAW double counting = 18904.47105818 -18760.00497960 entropy T*S EENTRO = 0.04891821 eigenvalues EBANDS = -2140.57805261 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49293880 eV energy without entropy = -383.54185701 energy(sigma->0) = -383.50924487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2088979E-04 (-0.1491369E-03) number of electron 184.0000041 magnetization augmentation part 6.1482987 magnetization Broyden mixing: rms(total) = 0.11866E-01 rms(broyden)= 0.11844E-01 rms(prec ) = 0.13150E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2427 4.3767 2.5623 2.1613 0.9973 0.9973 1.1450 1.0976 1.0976 0.7336 0.7336 0.7525 0.7525 0.4028 0.4028 0.4280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.95336248 -Hartree energ DENC = -20148.79388456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13450827 PAW double counting = 18903.26979801 -18758.80343345 entropy T*S EENTRO = 0.04985342 eigenvalues EBANDS = -2139.54482767 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49291791 eV energy without entropy = -383.54277133 energy(sigma->0) = -383.50953572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3596914E-02 (-0.6031139E-04) number of electron 184.0000041 magnetization augmentation part 6.1479535 magnetization Broyden mixing: rms(total) = 0.12380E-01 rms(broyden)= 0.12370E-01 rms(prec ) = 0.13862E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3243 5.1817 2.6646 2.3845 1.2636 1.2636 1.2676 1.0321 1.0321 0.8873 0.8873 0.7150 0.7150 0.4038 0.4038 0.5703 0.5168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.95336248 -Hartree energ DENC = -20150.50699366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14286363 PAW double counting = 18904.01650347 -18759.55033539 entropy T*S EENTRO = 0.05014995 eigenvalues EBANDS = -2137.84377091 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49651483 eV energy without entropy = -383.54666477 energy(sigma->0) = -383.51323147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5648962E-02 (-0.5792414E-04) number of electron 184.0000041 magnetization augmentation part 6.1478620 magnetization Broyden mixing: rms(total) = 0.60627E-02 rms(broyden)= 0.60394E-02 rms(prec ) = 0.68003E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3749 5.9670 2.8705 2.3650 1.4791 1.2897 1.2897 1.0724 1.0724 0.9363 0.9363 0.7709 0.7709 0.5967 0.5967 0.4038 0.4038 0.5519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.95336248 -Hartree energ DENC = -20152.47108924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14553613 PAW double counting = 18906.73991899 -18762.27283303 entropy T*S EENTRO = 0.04968657 eigenvalues EBANDS = -2135.88845129 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50216379 eV energy without entropy = -383.55185036 energy(sigma->0) = -383.51872598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4281598E-02 (-0.2471289E-04) number of electron 184.0000041 magnetization augmentation part 6.1476112 magnetization Broyden mixing: rms(total) = 0.53546E-02 rms(broyden)= 0.53503E-02 rms(prec ) = 0.59526E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4178 6.5064 2.9537 2.3911 1.6243 1.3868 1.3868 1.1832 1.1832 0.9996 0.9996 0.7076 0.7076 0.8173 0.4038 0.4038 0.6561 0.6561 0.5531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.95336248 -Hartree energ DENC = -20153.56821294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14424332 PAW double counting = 18908.01210203 -18763.54437379 entropy T*S EENTRO = 0.04970283 eigenvalues EBANDS = -2134.79497490 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50644539 eV energy without entropy = -383.55614822 energy(sigma->0) = -383.52301300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3148488E-02 (-0.1411493E-04) number of electron 184.0000041 magnetization augmentation part 6.1477045 magnetization Broyden mixing: rms(total) = 0.22590E-02 rms(broyden)= 0.22505E-02 rms(prec ) = 0.26358E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4689 7.1034 3.4353 2.2438 2.2438 1.4352 1.4352 1.1166 1.1166 0.9568 0.9568 0.7216 0.7216 0.8919 0.8919 0.4038 0.4038 0.6415 0.6415 0.5487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.95336248 -Hartree energ DENC = -20154.10136358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14084144 PAW double counting = 18909.37363685 -18764.90488868 entropy T*S EENTRO = 0.04991054 eigenvalues EBANDS = -2134.26279853 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50959387 eV energy without entropy = -383.55950441 energy(sigma->0) = -383.52623072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2059849E-02 (-0.1213057E-04) number of electron 184.0000041 magnetization augmentation part 6.1477795 magnetization Broyden mixing: rms(total) = 0.15988E-02 rms(broyden)= 0.15886E-02 rms(prec ) = 0.18200E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4837 7.4587 3.5514 2.3834 2.3834 1.4211 1.4211 1.0532 1.0532 1.1152 1.1152 0.7181 0.7181 0.8813 0.8813 0.9106 0.4038 0.4038 0.6286 0.6286 0.5446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.95336248 -Hartree energ DENC = -20154.40091643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13700657 PAW double counting = 18910.20699357 -18765.73792099 entropy T*S EENTRO = 0.05001352 eigenvalues EBANDS = -2133.96189804 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51165372 eV energy without entropy = -383.56166725 energy(sigma->0) = -383.52832490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8902678E-03 (-0.3620147E-05) number of electron 184.0000041 magnetization augmentation part 6.1476908 magnetization Broyden mixing: rms(total) = 0.15856E-02 rms(broyden)= 0.15835E-02 rms(prec ) = 0.17580E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4826 7.6020 3.7716 2.2729 2.2729 1.6313 1.3955 1.3955 1.0387 1.0387 1.0755 1.0755 0.7284 0.7284 0.8234 0.8234 0.8068 0.4038 0.4038 0.6501 0.6501 0.5460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.95336248 -Hartree energ DENC = -20154.48549724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13572327 PAW double counting = 18909.93845078 -18765.46935256 entropy T*S EENTRO = 0.05009074 eigenvalues EBANDS = -2133.87702707 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51254399 eV energy without entropy = -383.56263473 energy(sigma->0) = -383.52924091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.6332584E-03 (-0.1898399E-05) number of electron 184.0000041 magnetization augmentation part 6.1476495 magnetization Broyden mixing: rms(total) = 0.11651E-02 rms(broyden)= 0.11645E-02 rms(prec ) = 0.13029E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5405 7.8888 4.1707 2.4121 2.3230 2.3230 1.4013 1.4013 1.0504 1.0504 1.1053 1.1053 0.9102 0.9102 0.7243 0.7243 0.8760 0.8760 0.4038 0.4038 0.6424 0.6424 0.5450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.95336248 -Hartree energ DENC = -20154.55089226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13472175 PAW double counting = 18910.09569069 -18765.62685568 entropy T*S EENTRO = 0.05004274 eigenvalues EBANDS = -2133.81095257 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51317725 eV energy without entropy = -383.56321999 energy(sigma->0) = -383.52985816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5546848E-03 (-0.3612944E-05) number of electron 184.0000041 magnetization augmentation part 6.1476446 magnetization Broyden mixing: rms(total) = 0.67116E-03 rms(broyden)= 0.66520E-03 rms(prec ) = 0.74423E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5878 8.0622 4.8785 2.6341 2.6341 2.1983 1.4571 1.4571 1.0385 1.0385 1.1328 1.1328 0.9524 0.9524 1.0296 1.0296 0.7262 0.7262 0.8053 0.4038 0.4038 0.6401 0.6401 0.5452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.95336248 -Hartree energ DENC = -20154.60081738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13372032 PAW double counting = 18910.18110922 -18765.71242156 entropy T*S EENTRO = 0.04995310 eigenvalues EBANDS = -2133.76034371 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51373193 eV energy without entropy = -383.56368504 energy(sigma->0) = -383.53038297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2361576E-03 (-0.8817282E-06) number of electron 184.0000041 magnetization augmentation part 6.1476452 magnetization Broyden mixing: rms(total) = 0.45540E-03 rms(broyden)= 0.45519E-03 rms(prec ) = 0.49400E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5903 8.3575 5.0325 2.7123 2.7123 1.8806 1.8806 1.3877 1.3877 1.0261 1.0261 1.0941 1.0941 0.9387 0.9387 0.7253 0.7253 0.9189 0.9189 0.4038 0.4038 0.7793 0.6392 0.6392 0.5451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.95336248 -Hartree energ DENC = -20154.63423824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13324858 PAW double counting = 18909.91715876 -18765.44849468 entropy T*S EENTRO = 0.04998954 eigenvalues EBANDS = -2133.72670012 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51396809 eV energy without entropy = -383.56395763 energy(sigma->0) = -383.53063127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6703911E-04 (-0.3299305E-06) number of electron 184.0000041 magnetization augmentation part 6.1476534 magnetization Broyden mixing: rms(total) = 0.25675E-03 rms(broyden)= 0.25597E-03 rms(prec ) = 0.29081E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5956 8.3741 5.4580 2.8491 2.6291 1.7783 1.5987 1.5987 1.2212 1.2212 1.2839 1.1924 1.0629 1.0629 0.9245 0.9245 0.7257 0.7257 0.9637 0.8307 0.8307 0.4038 0.4038 0.6400 0.6400 0.5451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.95336248 -Hartree energ DENC = -20154.65167892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13318736 PAW double counting = 18909.82710769 -18765.35840526 entropy T*S EENTRO = 0.05000192 eigenvalues EBANDS = -2133.70931598 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51403513 eV energy without entropy = -383.56403705 energy(sigma->0) = -383.53070244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.5885795E-04 (-0.1935896E-06) number of electron 184.0000041 magnetization augmentation part 6.1476423 magnetization Broyden mixing: rms(total) = 0.27267E-03 rms(broyden)= 0.27205E-03 rms(prec ) = 0.30604E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6397 8.6348 5.7695 3.0770 2.5920 2.0000 2.0000 1.8513 1.3720 1.3720 1.1999 1.1366 1.1366 1.0250 1.0250 0.9417 0.9417 0.7254 0.7254 0.8478 0.8478 0.4038 0.4038 0.7771 0.6402 0.6402 0.5452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.95336248 -Hartree energ DENC = -20154.65321198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13320907 PAW double counting = 18909.83826138 -18765.36957515 entropy T*S EENTRO = 0.05000924 eigenvalues EBANDS = -2133.70785463 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51409399 eV energy without entropy = -383.56410323 energy(sigma->0) = -383.53076374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.5248576E-04 (-0.2085590E-06) number of electron 184.0000041 magnetization augmentation part 6.1476353 magnetization Broyden mixing: rms(total) = 0.21469E-03 rms(broyden)= 0.21450E-03 rms(prec ) = 0.23324E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6550 8.6270 6.2064 3.1090 2.5912 2.5912 2.4634 1.5402 1.5402 1.1411 1.1411 1.0944 1.0944 1.0174 1.0174 0.9488 0.9488 0.7255 0.7255 1.0454 0.8345 0.8345 0.8139 0.4038 0.4038 0.6403 0.6403 0.5451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.95336248 -Hartree energ DENC = -20154.66754680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13327123 PAW double counting = 18909.80645084 -18765.33774138 entropy T*S EENTRO = 0.04999961 eigenvalues EBANDS = -2133.69364805 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51414647 eV energy without entropy = -383.56414608 energy(sigma->0) = -383.53081301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1670423E-04 (-0.8031635E-07) number of electron 184.0000041 magnetization augmentation part 6.1476379 magnetization Broyden mixing: rms(total) = 0.12391E-03 rms(broyden)= 0.12303E-03 rms(prec ) = 0.13314E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6586 8.7554 6.3002 3.4065 2.5272 2.5272 2.3570 1.4831 1.4831 1.2882 1.2882 1.3663 1.0960 1.0960 0.9871 0.9871 0.9669 0.9669 0.7254 0.7254 0.9299 0.9299 0.4038 0.4038 0.8069 0.8069 0.6400 0.6400 0.5451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.95336248 -Hartree energ DENC = -20154.67118932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13326170 PAW double counting = 18909.83938124 -18765.37067162 entropy T*S EENTRO = 0.04999043 eigenvalues EBANDS = -2133.69000368 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51416318 eV energy without entropy = -383.56415361 energy(sigma->0) = -383.53082666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.9951083E-05 (-0.6945756E-07) number of electron 184.0000041 magnetization augmentation part 6.1476379 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13797.95336248 -Hartree energ DENC = -20154.67523327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13326313 PAW double counting = 18909.79300795 -18765.32429073 entropy T*S EENTRO = 0.04998519 eigenvalues EBANDS = -2133.68597347 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51417313 eV energy without entropy = -383.56415832 energy(sigma->0) = -383.53083486 -------------------------------------------------------------------------------------------------------- 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 -57.5941 2 -57.4315 3 -57.9727 4 -57.6476 5 -57.5669 6 -58.0261 7 -93.0772 8 -93.5287 9 -93.0615 10 -92.7933 11 -92.7835 12 -93.1768 13 -93.5752 14 -93.1410 15 -92.8351 16 -92.7996 17 -79.3763 18 -79.7192 19 -80.4386 20 -80.2478 21 -79.4970 22 -79.8068 23 -80.5015 24 -80.2967 25 -71.9831 26 -72.2384 27 -72.2563 28 -71.9501 29 -72.1607 30 -72.3427 31 -41.7102 32 -41.6174 33 -43.4236 34 -41.2287 35 -41.1854 36 -41.2880 37 -41.7686 38 -41.8037 39 -41.7404 40 -44.7666 41 -44.7036 42 -39.7707 43 -39.7422 44 -39.7012 45 -39.7675 46 -39.7332 47 -39.8158 48 -42.9240 49 -42.9533 50 -42.9393 51 -42.9525 52 -41.7652 53 -41.6756 54 -43.5297 55 -41.3693 56 -41.3076 57 -41.4461 58 -41.8170 59 -41.8483 60 -41.7962 61 -44.8218 62 -44.7372 63 -39.9199 64 -39.8505 65 -39.8605 66 -39.8351 67 -39.7444 68 -39.8047 69 -42.9202 70 -42.9153 71 -43.0369 72 -43.0712 E-fermi : -5.1940 XC(G=0): -1.0389 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0646 2.00000 2 -25.0145 2.00000 3 -24.5127 2.00000 4 -24.4594 2.00000 5 -24.1488 2.00000 6 -24.0671 2.00000 7 -23.6390 2.00000 8 -23.5362 2.00000 9 -20.5254 2.00000 10 -20.5112 2.00000 11 -20.3397 2.00000 12 -20.3260 2.00000 13 -19.5604 2.00000 14 -19.5391 2.00000 15 -17.2929 2.00000 16 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0.031 -0.006 -3.072 1.329 -0.076 -0.159 0.037 -0.008 -0.017 0.004 0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005 0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.039 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 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 5063.19881 3576.17802 5158.56368 592.00060 -452.36887 1364.45244 Hartree 7061.65738 5703.79040 7389.23257 493.17364 -379.31840 1321.95654 E(xc) -723.80058 -724.01185 -723.83686 0.27644 -0.29971 -0.11469 Local -14116.87454-11268.74257-14514.79383 -1077.26322 809.91590 -2688.29046 n-local -65.35902 -63.05256 -64.63245 0.07369 -0.25547 -1.24256 augment 10.98238 10.20372 10.07241 -0.35381 1.47096 -0.05753 Kinetic 2746.10316 2741.69059 2721.29484 -7.67237 20.76282 3.34714 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.3296697 -11.1815039 -11.3368996 0.2349809 -0.0927731 0.0508955 in kB -2.0169044 -1.9905280 -2.0181915 0.0418312 -0.0165154 0.0090604 external PRESSURE = -2.0085413 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 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 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-.568E-13 0.711E-13 -.497E-13 -.400E+02 0.590E+02 0.319E+02 0.324E-02 0.467E-03 0.351E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07654 10.58436 4.58365 -0.000073 -0.003572 -0.002267 7.63345 7.97837 3.85319 -0.005532 0.000064 -0.000001 3.72751 9.15975 3.10389 -0.003817 -0.000652 0.001374 19.73049 12.73535 7.60535 0.004265 0.004507 -0.002251 16.83163 11.57803 7.62462 0.007343 -0.000664 0.003177 18.23162 15.47618 7.60232 0.001006 0.009387 -0.005380 7.69280 9.84187 3.95632 0.011935 0.005667 -0.012662 4.67538 10.75275 3.36971 -0.015158 0.009700 0.000299 10.43814 10.82807 5.09773 -0.005023 -0.027149 0.010294 13.11425 9.53813 5.11157 -0.001838 0.002605 -0.006866 10.86900 8.48521 6.96504 0.001056 0.016165 -0.009373 18.54628 11.45689 6.88859 0.000768 -0.002165 0.007875 19.66021 14.46762 6.93086 -0.018807 -0.005944 0.004199 19.45688 8.40469 6.83475 -0.004127 0.013433 0.003573 17.50740 6.37784 5.77731 0.010454 0.005993 -0.013350 17.35519 7.29166 8.70115 -0.006574 -0.000298 0.024908 8.06940 10.50231 2.48737 0.011617 -0.019752 0.016043 8.89485 10.24550 5.01869 0.005889 0.006427 -0.005923 5.40829 11.26731 1.95374 0.010445 -0.006861 0.016098 3.61547 11.97501 3.77835 0.057709 0.006077 -0.023008 18.47943 11.62060 5.24358 0.003906 0.022197 -0.008355 19.14165 9.96304 7.25397 -0.001374 -0.007600 0.000472 19.54104 14.24871 5.27377 -0.002226 0.007601 -0.005645 21.08568 15.29873 7.16554 0.015976 0.023115 0.013115 11.48151 9.57103 5.72474 -0.006553 0.008160 -0.001031 9.99310 9.24024 8.24590 -0.035525 -0.012940 -0.024529 13.77547 11.13194 5.20377 -0.030335 0.004405 0.110468 18.09510 7.36176 7.10514 0.007241 -0.000883 -0.017783 18.40917 7.66860 10.00719 0.011536 -0.036299 -0.004144 18.55710 5.12280 5.21702 0.014719 0.042684 -0.048260 5.72651 10.01266 5.46052 0.003928 0.004679 0.001886 6.31181 11.60153 4.94487 0.001913 -0.002332 -0.002256 7.30552 10.90890 2.02735 -0.012102 -0.000084 -0.004276 7.47852 7.51799 4.84043 -0.004067 -0.000233 0.001984 8.58495 7.59774 3.45196 0.000759 -0.005249 -0.003272 6.82988 7.63834 3.18238 -0.002157 -0.007645 -0.001529 2.93211 9.28494 2.35292 0.003408 0.001566 0.003216 3.26065 8.80627 4.03687 -0.001255 0.001417 -0.002123 4.39833 8.36231 2.74983 -0.004358 -0.000693 0.000791 4.85385 11.73273 1.30843 -0.016043 0.012769 -0.016779 2.76385 11.72665 4.16592 -0.045128 -0.016943 0.021042 10.93038 11.22917 3.75096 0.006950 0.003409 -0.008004 10.40228 12.00414 6.01390 -0.004400 0.007218 0.005465 13.83199 8.48716 5.89797 0.004998 -0.003959 0.004188 13.17542 9.19164 3.65941 0.000491 0.002074 0.002874 9.92532 7.50309 6.35925 -0.002507 -0.004765 -0.003028 12.05310 7.80007 7.55299 0.004069 -0.003467 0.004892 9.04395 9.56918 8.07984 0.022020 -0.012222 0.001517 10.47138 9.85013 8.90452 0.009740 0.017343 0.017224 14.45891 11.43093 4.51379 0.047497 0.017589 -0.044513 13.95072 11.57701 6.10372 -0.008019 -0.032289 -0.061974 19.60840 12.76534 8.70163 0.002155 0.006541 0.004782 20.75302 12.36169 7.41700 -0.002203 -0.001098 -0.000789 18.84687 12.46839 4.91407 -0.006530 -0.024422 0.013800 16.83315 11.38110 8.70729 0.004877 0.000173 -0.000153 16.16941 10.83875 7.14859 0.001376 -0.006545 -0.001120 16.39728 12.57629 7.46047 -0.000382 0.004672 -0.003417 18.20889 16.48528 7.16209 -0.002628 -0.004585 0.001903 18.29465 15.58653 8.69675 0.004110 -0.000686 -0.010819 17.26881 14.99348 7.37647 0.001381 0.001901 -0.001660 19.77486 14.99919 4.70466 0.002879 -0.006985 0.003562 21.09752 15.99628 7.83844 -0.002210 -0.006080 -0.004361 19.80172 8.30323 5.38322 0.002531 0.001631 0.003573 20.63199 7.99529 7.65676 -0.001511 -0.000725 0.001458 16.25417 5.73870 6.26939 -0.008766 0.001596 0.006303 17.26300 7.23388 4.58237 0.001787 0.001464 0.007159 16.23640 8.27676 8.79554 -0.000768 -0.008994 -0.000478 16.84166 5.90170 8.87598 0.006336 -0.000827 -0.001361 18.60676 8.64090 10.22767 0.002446 0.020882 0.004021 19.22161 7.08782 10.20359 -0.021068 0.016395 -0.003600 19.29458 5.34350 4.55036 -0.033939 -0.009661 0.025374 18.84216 4.36502 5.83216 0.005488 -0.026237 0.017432 ----------------------------------------------------------------------------------- total drift: -0.003626 -0.025252 -0.004798 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5141731296 eV energy without entropy= -383.5641583212 energy(sigma->0) = -383.53083486 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.177 5 0.672 1.504 0.017 2.193 6 0.671 1.504 0.017 2.192 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.948 9 0.677 0.961 0.265 1.904 10 0.678 0.983 0.238 1.900 11 0.679 0.981 0.235 1.895 12 0.666 0.959 0.335 1.959 13 0.672 0.959 0.318 1.950 14 0.673 0.965 0.274 1.913 15 0.679 0.981 0.236 1.895 16 0.679 0.980 0.237 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.242 2.954 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.244 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.193 0.006 3.173 26 0.964 2.234 0.014 3.211 27 0.964 2.235 0.014 3.212 28 0.975 2.195 0.006 3.176 29 0.961 2.240 0.014 3.216 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 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 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 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 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 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 0.148 0.006 0.000 0.154 55 0.162 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 0.164 59 0.161 0.002 0.000 0.163 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 0.152 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 0.166 -------------------------------------------------- tot 33.10 55.77 3.03 91.89 total amount of memory used by VASP MPI-rank0 562999. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7967. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 717.790 User time (sec): 645.112 System time (sec): 72.678 Elapsed time (sec): 720.203 Maximum memory used (kb): 1305208. Average memory used (kb): N/A Minor page faults: 382137 Major page faults: 0 Voluntary context switches: 12800