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 06:42:59 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 0.370 0.583 0.411- 32 1.10 31 1.11 8 1.85 7 1.87 2 0.367 0.471 0.557- 36 1.10 35 1.10 34 1.10 7 1.87 3 0.455 0.502 0.392- 37 1.09 39 1.10 38 1.10 8 1.87 4 0.624 0.613 0.350- 52 1.11 53 1.11 13 1.87 12 1.89 5 0.589 0.517 0.504- 57 1.10 55 1.10 56 1.10 12 1.86 6 0.633 0.717 0.506- 59 1.10 60 1.10 58 1.10 13 1.87 7 0.348 0.556 0.523- 18 1.65 17 1.66 2 1.87 1 1.87 8 0.431 0.588 0.406- 20 1.66 19 1.68 1 1.85 3 1.87 9 0.243 0.559 0.557- 43 1.49 42 1.49 18 1.63 25 1.74 10 0.202 0.473 0.698- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.224 0.413 0.515- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.580 0.551 0.390- 22 1.64 21 1.66 5 1.86 4 1.89 13 0.618 0.702 0.387- 24 1.66 23 1.69 6 1.87 4 1.87 14 0.570 0.425 0.251- 64 1.49 63 1.50 22 1.65 28 1.74 15 0.538 0.290 0.316- 66 1.49 65 1.49 30 1.72 28 1.77 16 0.637 0.320 0.318- 68 1.50 67 1.50 29 1.72 28 1.76 17 0.361 0.613 0.598- 33 0.98 7 1.66 18 0.293 0.554 0.516- 9 1.63 7 1.65 19 0.446 0.622 0.504- 40 0.97 8 1.68 20 0.444 0.639 0.322- 41 0.97 8 1.66 21 0.533 0.593 0.387- 54 0.99 12 1.66 22 0.577 0.488 0.321- 12 1.64 14 1.65 23 0.563 0.717 0.374- 61 0.97 13 1.69 24 0.646 0.752 0.318- 62 0.97 13 1.66 25 0.223 0.481 0.590- 9 1.74 10 1.75 11 1.76 26 0.219 0.434 0.405- 49 1.02 48 1.02 11 1.72 27 0.151 0.512 0.719- 51 1.02 50 1.02 10 1.73 28 0.582 0.347 0.295- 14 1.74 16 1.76 15 1.77 29 0.678 0.366 0.266- 69 1.02 70 1.02 16 1.72 30 0.515 0.247 0.228- 71 1.02 72 1.02 15 1.72 31 0.359 0.547 0.359- 1 1.11 32 0.355 0.632 0.395- 1 1.10 33 0.392 0.630 0.588- 17 0.98 34 0.359 0.433 0.507- 2 1.10 35 0.351 0.457 0.621- 2 1.10 36 0.404 0.470 0.568- 2 1.10 37 0.491 0.501 0.390- 3 1.09 38 0.443 0.481 0.328- 3 1.10 39 0.444 0.471 0.447- 3 1.10 40 0.478 0.633 0.510- 19 0.97 41 0.475 0.635 0.303- 20 0.97 42 0.241 0.604 0.637- 9 1.49 43 0.214 0.588 0.485- 9 1.49 44 0.195 0.399 0.712- 10 1.49 45 0.233 0.502 0.763- 10 1.49 46 0.268 0.377 0.521- 11 1.49 47 0.187 0.369 0.542- 11 1.49 48 0.246 0.449 0.369- 26 1.02 49 0.191 0.458 0.383- 26 1.02 50 0.151 0.561 0.733- 27 1.02 51 0.123 0.498 0.684- 27 1.02 52 0.658 0.597 0.368- 4 1.11 53 0.622 0.613 0.276- 4 1.11 54 0.538 0.642 0.380- 21 0.99 55 0.619 0.487 0.511- 5 1.10 56 0.561 0.483 0.519- 5 1.10 57 0.588 0.556 0.555- 5 1.10 58 0.627 0.769 0.526- 6 1.10 59 0.668 0.705 0.521- 6 1.10 60 0.612 0.685 0.549- 6 1.10 61 0.552 0.763 0.372- 23 0.97 62 0.662 0.790 0.342- 24 0.97 63 0.522 0.423 0.223- 14 1.50 64 0.599 0.440 0.173- 14 1.49 65 0.559 0.238 0.377- 15 1.49 66 0.501 0.327 0.359- 15 1.49 67 0.646 0.326 0.416- 16 1.50 68 0.640 0.249 0.289- 16 1.50 69 0.692 0.406 0.297- 29 1.02 70 0.681 0.369 0.199- 29 1.02 71 0.492 0.268 0.188- 30 1.02 72 0.532 0.210 0.196- 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) 0.369793680 0.582625190 0.411423970 0.367318780 0.470967740 0.557372200 0.455192770 0.502022940 0.391646630 0.624295800 0.612723630 0.349943370 0.588627100 0.516502540 0.503720760 0.633235640 0.716812710 0.506046570 0.347816430 0.556016840 0.522787850 0.431474430 0.587688530 0.405977180 0.242585650 0.559267300 0.556612980 0.201596690 0.472578330 0.697918430 0.224423540 0.413371260 0.515071410 0.580492220 0.551373580 0.389635960 0.617878690 0.701728660 0.386684390 0.569804330 0.425307330 0.251089030 0.538482920 0.289668860 0.316340100 0.636531870 0.320400700 0.318264230 0.361447090 0.613059130 0.598360300 0.293034990 0.553868660 0.516145530 0.446315170 0.621638040 0.504166220 0.444196270 0.638674850 0.322291620 0.532749130 0.593440850 0.387457050 0.577126110 0.487536100 0.321298220 0.562999100 0.717480730 0.374212250 0.645793520 0.751998490 0.318475230 0.223359150 0.481009060 0.590172550 0.218549460 0.434446650 0.404593900 0.151225730 0.511664820 0.718530800 0.581935330 0.347080430 0.294955460 0.677732720 0.365939710 0.266425020 0.515355840 0.246524790 0.228495580 0.358648700 0.547367030 0.359263970 0.355206700 0.631876810 0.395378910 0.391666960 0.630111050 0.588225020 0.359100160 0.432542730 0.507471960 0.351451180 0.456785940 0.620708000 0.403580710 0.470375350 0.567906100 0.491438150 0.501074920 0.389875390 0.443038520 0.480906430 0.328388410 0.444096620 0.470503420 0.447261780 0.477596170 0.633384540 0.509560940 0.474997990 0.634708550 0.303156890 0.241225540 0.603610380 0.636607150 0.214090540 0.587529090 0.484617560 0.195131760 0.399417190 0.712402780 0.233420790 0.501961350 0.763396380 0.267764950 0.376834390 0.521191290 0.186830420 0.368637260 0.541649990 0.245654240 0.449383480 0.369046760 0.190667920 0.458141400 0.382576560 0.150620760 0.561428430 0.732698530 0.123329760 0.498017150 0.684492840 0.658452740 0.596971880 0.368046980 0.622380690 0.613185740 0.276194930 0.537559960 0.642132980 0.380191360 0.619448470 0.487369630 0.510869660 0.560625150 0.482962260 0.519069040 0.588496750 0.555560260 0.555121140 0.626950050 0.769055750 0.525898690 0.668371150 0.705206570 0.520622170 0.612439760 0.684827110 0.549006910 0.551630700 0.762818290 0.372140840 0.661748830 0.790305000 0.342019420 0.521951470 0.422778270 0.223093370 0.599109270 0.439734740 0.173046290 0.558619670 0.238477670 0.376773340 0.501161970 0.326803050 0.359122080 0.646465220 0.325523350 0.415727070 0.639736850 0.249113330 0.288961840 0.691679360 0.406331550 0.296525100 0.680628870 0.368618780 0.198986150 0.492240990 0.268190580 0.188297370 0.532295730 0.209954080 0.195845750 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) 0.36979368 0.58262519 0.41142397 0.36731878 0.47096774 0.55737220 0.45519277 0.50202294 0.39164663 0.62429580 0.61272363 0.34994337 0.58862710 0.51650254 0.50372076 0.63323564 0.71681271 0.50604657 0.34781643 0.55601684 0.52278785 0.43147443 0.58768853 0.40597718 0.24258565 0.55926730 0.55661298 0.20159669 0.47257833 0.69791843 0.22442354 0.41337126 0.51507141 0.58049222 0.55137358 0.38963596 0.61787869 0.70172866 0.38668439 0.56980433 0.42530733 0.25108903 0.53848292 0.28966886 0.31634010 0.63653187 0.32040070 0.31826423 0.36144709 0.61305913 0.59836030 0.29303499 0.55386866 0.51614553 0.44631517 0.62163804 0.50416622 0.44419627 0.63867485 0.32229162 0.53274913 0.59344085 0.38745705 0.57712611 0.48753610 0.32129822 0.56299910 0.71748073 0.37421225 0.64579352 0.75199849 0.31847523 0.22335915 0.48100906 0.59017255 0.21854946 0.43444665 0.40459390 0.15122573 0.51166482 0.71853080 0.58193533 0.34708043 0.29495546 0.67773272 0.36593971 0.26642502 0.51535584 0.24652479 0.22849558 0.35864870 0.54736703 0.35926397 0.35520670 0.63187681 0.39537891 0.39166696 0.63011105 0.58822502 0.35910016 0.43254273 0.50747196 0.35145118 0.45678594 0.62070800 0.40358071 0.47037535 0.56790610 0.49143815 0.50107492 0.38987539 0.44303852 0.48090643 0.32838841 0.44409662 0.47050342 0.44726178 0.47759617 0.63338454 0.50956094 0.47499799 0.63470855 0.30315689 0.24122554 0.60361038 0.63660715 0.21409054 0.58752909 0.48461756 0.19513176 0.39941719 0.71240278 0.23342079 0.50196135 0.76339638 0.26776495 0.37683439 0.52119129 0.18683042 0.36863726 0.54164999 0.24565424 0.44938348 0.36904676 0.19066792 0.45814140 0.38257656 0.15062076 0.56142843 0.73269853 0.12332976 0.49801715 0.68449284 0.65845274 0.59697188 0.36804698 0.62238069 0.61318574 0.27619493 0.53755996 0.64213298 0.38019136 0.61944847 0.48736963 0.51086966 0.56062515 0.48296226 0.51906904 0.58849675 0.55556026 0.55512114 0.62695005 0.76905575 0.52589869 0.66837115 0.70520657 0.52062217 0.61243976 0.68482711 0.54900691 0.55163070 0.76281829 0.37214084 0.66174883 0.79030500 0.34201942 0.52195147 0.42277827 0.22309337 0.59910927 0.43973474 0.17304629 0.55861967 0.23847767 0.37677334 0.50116197 0.32680305 0.35912208 0.64646522 0.32552335 0.41572707 0.63973685 0.24911333 0.28896184 0.69167936 0.40633155 0.29652510 0.68062887 0.36861878 0.19898615 0.49224099 0.26819058 0.18829737 0.53229573 0.20995408 0.19584575 position of ions in cartesian coordinates (Angst): 11.09381040 11.65250380 6.17135955 11.01956340 9.41935480 8.36058300 13.65578310 10.04045880 5.87469945 18.72887400 12.25447260 5.24915055 17.65881300 10.33005080 7.55581140 18.99706920 14.33625420 7.59069855 10.43449290 11.12033680 7.84181775 12.94423290 11.75377060 6.08965770 7.27756950 11.18534600 8.34919470 6.04790070 9.45156660 10.46877645 6.73270620 8.26742520 7.72607115 17.41476660 11.02747160 5.84453940 18.53636070 14.03457320 5.80026585 17.09412990 8.50614660 3.76633545 16.15448760 5.79337720 4.74510150 19.09595610 6.40801400 4.77396345 10.84341270 12.26118260 8.97540450 8.79104970 11.07737320 7.74218295 13.38945510 12.43276080 7.56249330 13.32588810 12.77349700 4.83437430 15.98247390 11.86881700 5.81185575 17.31378330 9.75072200 4.81947330 16.88997300 14.34961460 5.61318375 19.37380560 15.03996980 4.77712845 6.70077450 9.62018120 8.85258825 6.55648380 8.68893300 6.06890850 4.53677190 10.23329640 10.77796200 17.45805990 6.94160860 4.42433190 20.33198160 7.31879420 3.99637530 15.46067520 4.93049580 3.42743370 10.75946100 10.94734060 5.38895955 10.65620100 12.63753620 5.93068365 11.75000880 12.60222100 8.82337530 10.77300480 8.65085460 7.61207940 10.54353540 9.13571880 9.31062000 12.10742130 9.40750700 8.51859150 14.74314450 10.02149840 5.84813085 13.29115560 9.61812860 4.92582615 13.32289860 9.41006840 6.70892670 14.32788510 12.66769080 7.64341410 14.24993970 12.69417100 4.54735335 7.23676620 12.07220760 9.54910725 6.42271620 11.75058180 7.26926340 5.85395280 7.98834380 10.68604170 7.00262370 10.03922700 11.45094570 8.03294850 7.53668780 7.81786935 5.60491260 7.37274520 8.12474985 7.36962720 8.98766960 5.53570140 5.72003760 9.16282800 5.73864840 4.51862280 11.22856860 10.99047795 3.69989280 9.96034300 10.26739260 19.75358220 11.93943760 5.52070470 18.67142070 12.26371480 4.14292395 16.12679880 12.84265960 5.70287040 18.58345410 9.74739260 7.66304490 16.81875450 9.65924520 7.78603560 17.65490250 11.11120520 8.32681710 18.80850150 15.38111500 7.88848035 20.05113450 14.10413140 7.80933255 18.37319280 13.69654220 8.23510365 16.54892100 15.25636580 5.58211260 19.85246490 15.80610000 5.13029130 15.65854410 8.45556540 3.34640055 17.97327810 8.79469480 2.59569435 16.75859010 4.76955340 5.65160010 15.03485910 6.53606100 5.38683120 19.39395660 6.51046700 6.23590605 19.19210550 4.98226660 4.33442760 20.75038080 8.12663100 4.44787650 20.41886610 7.37237560 2.98479225 14.76722970 5.36381160 2.82446055 15.96887190 4.19908160 2.93768625 -------------------------------------------------------------------------------------------------------- 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 1508446. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. 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 2381 Maximum index for augmentation-charges 4260 (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) : 0.1630762E+04 (-0.4226209E+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 = 16570.32250487 -Hartree energ DENC = -22086.04270614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.32077363 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03066407 eigenvalues EBANDS = -923.71967165 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1630.76151696 eV energy without entropy = 1630.73085289 energy(sigma->0) = 1630.75129561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1326200E+04 (-0.1245577E+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 = 16570.32250487 -Hartree energ DENC = -22086.04270614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.32077363 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00074377 eigenvalues EBANDS = -2249.88821408 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 304.56156670 eV energy without entropy = 304.56231047 energy(sigma->0) = 304.56181462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6542351E+03 (-0.6492192E+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 = 16570.32250487 -Hartree energ DENC = -22086.04270614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.32077363 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02337606 eigenvalues EBANDS = -2904.14740632 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -349.67350572 eV energy without entropy = -349.69688178 energy(sigma->0) = -349.68129774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.8303366E+02 (-0.8267667E+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 = 16570.32250487 -Hartree energ DENC = -22086.04270614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.32077363 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03315738 eigenvalues EBANDS = -2987.19084436 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.70716243 eV energy without entropy = -432.74031981 energy(sigma->0) = -432.71821489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.2006748E+01 (-0.2002740E+01) number of electron 184.0000008 magnetization augmentation part 8.2883063 magnetization Broyden mixing: rms(total) = 0.42563E+01 rms(broyden)= 0.42538E+01 rms(prec ) = 0.44156E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16570.32250487 -Hartree energ DENC = -22086.04270614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.32077363 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03330412 eigenvalues EBANDS = -2989.19773920 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.71391054 eV energy without entropy = -434.74721466 energy(sigma->0) = -434.72501191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4576957E+02 (-0.1474990E+02) number of electron 184.0000002 magnetization augmentation part 6.4173133 magnetization Broyden mixing: rms(total) = 0.20777E+01 rms(broyden)= 0.20769E+01 rms(prec ) = 0.21155E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1559 1.1559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16570.32250487 -Hartree energ DENC = -22510.53430837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.52494200 PAW double counting = 10124.81259189 -9979.31760547 entropy T*S EENTRO = 0.04134730 eigenvalues EBANDS = -2539.03552267 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.94434487 eV energy without entropy = -388.98569217 energy(sigma->0) = -388.95812730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.3474530E+01 (-0.1266348E+01) number of electron 184.0000001 magnetization augmentation part 6.1144635 magnetization Broyden mixing: rms(total) = 0.10360E+01 rms(broyden)= 0.10358E+01 rms(prec ) = 0.10608E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2932 1.2932 1.2932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16570.32250487 -Hartree energ DENC = -22652.27715420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.76961833 PAW double counting = 15059.00292547 -14914.26415368 entropy T*S EENTRO = 0.04703044 eigenvalues EBANDS = -2401.31229161 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.46981477 eV energy without entropy = -385.51684522 energy(sigma->0) = -385.48549159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1424650E+01 (-0.2114955E+00) number of electron 184.0000001 magnetization augmentation part 6.2155631 magnetization Broyden mixing: rms(total) = 0.41742E+00 rms(broyden)= 0.41737E+00 rms(prec ) = 0.43627E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4889 2.3022 1.0822 1.0822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16570.32250487 -Hartree energ DENC = -22723.77849243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.68306262 PAW double counting = 17268.49962418 -17123.97097532 entropy T*S EENTRO = 0.03322530 eigenvalues EBANDS = -2332.07581916 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.04516434 eV energy without entropy = -384.07838964 energy(sigma->0) = -384.05623944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5686851E+00 (-0.6619861E-01) number of electron 184.0000001 magnetization augmentation part 6.1811827 magnetization Broyden mixing: rms(total) = 0.10105E+00 rms(broyden)= 0.10091E+00 rms(prec ) = 0.12064E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3777 2.2935 1.0052 1.0052 1.2068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16570.32250487 -Hartree energ DENC = -22808.82944699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.97878582 PAW double counting = 18966.52756651 -18822.32204324 entropy T*S EENTRO = 0.04388721 eigenvalues EBANDS = -2250.43943905 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47647928 eV energy without entropy = -383.52036649 energy(sigma->0) = -383.49110835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.4055550E-01 (-0.2845801E-01) number of electron 184.0000001 magnetization augmentation part 6.1708967 magnetization Broyden mixing: rms(total) = 0.10767E+00 rms(broyden)= 0.10740E+00 rms(prec ) = 0.12490E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1968 2.2932 1.2652 0.9794 0.9794 0.4671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16570.32250487 -Hartree energ DENC = -22827.82972571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.41072836 PAW double counting = 18999.83911135 -18855.58283013 entropy T*S EENTRO = 0.04368360 eigenvalues EBANDS = -2231.88110171 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43592378 eV energy without entropy = -383.47960737 energy(sigma->0) = -383.45048498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.2176599E-01 (-0.2045422E-01) number of electron 184.0000001 magnetization augmentation part 6.1720435 magnetization Broyden mixing: rms(total) = 0.64302E-01 rms(broyden)= 0.64059E-01 rms(prec ) = 0.80473E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1847 2.2040 1.7069 1.0670 1.0670 0.6113 0.4523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16570.32250487 -Hartree energ DENC = -22833.77078499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.52242991 PAW double counting = 19004.79779013 -18860.51893747 entropy T*S EENTRO = 0.04310154 eigenvalues EBANDS = -2226.05196738 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41415779 eV energy without entropy = -383.45725933 energy(sigma->0) = -383.42852497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2587567E-01 (-0.2414509E-02) number of electron 184.0000001 magnetization augmentation part 6.1712775 magnetization Broyden mixing: rms(total) = 0.35757E-01 rms(broyden)= 0.35729E-01 rms(prec ) = 0.52051E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3068 2.4452 2.4452 1.1246 1.1246 1.0102 0.4989 0.4989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16570.32250487 -Hartree energ DENC = -22849.69384341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.78927913 PAW double counting = 18998.30178305 -18853.96586354 entropy T*S EENTRO = 0.04343171 eigenvalues EBANDS = -2210.42727953 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38828212 eV energy without entropy = -383.43171383 energy(sigma->0) = -383.40275936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1896596E-01 (-0.2780765E-02) number of electron 184.0000001 magnetization augmentation part 6.1711337 magnetization Broyden mixing: rms(total) = 0.27442E-01 rms(broyden)= 0.27389E-01 rms(prec ) = 0.37838E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2594 2.5475 2.5475 1.0786 1.0786 0.9531 0.9531 0.4583 0.4583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16570.32250487 -Hartree energ DENC = -22873.77498199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18431056 PAW double counting = 18988.27680442 -18843.88142713 entropy T*S EENTRO = 0.04520683 eigenvalues EBANDS = -2186.78343931 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36931616 eV energy without entropy = -383.41452298 energy(sigma->0) = -383.38438510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.2221970E-02 (-0.2107457E-02) number of electron 184.0000001 magnetization augmentation part 6.1668352 magnetization Broyden mixing: rms(total) = 0.31844E-01 rms(broyden)= 0.31755E-01 rms(prec ) = 0.40170E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2730 3.0988 2.5478 1.0962 1.0962 1.0291 1.0291 0.6923 0.4336 0.4336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16570.32250487 -Hartree energ DENC = -22881.51435272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29121269 PAW double counting = 18976.79376396 -18832.39457319 entropy T*S EENTRO = 0.04773329 eigenvalues EBANDS = -2179.15953262 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37153813 eV energy without entropy = -383.41927142 energy(sigma->0) = -383.38744922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3133694E-02 (-0.4637924E-03) number of electron 184.0000001 magnetization augmentation part 6.1666870 magnetization Broyden mixing: rms(total) = 0.26745E-01 rms(broyden)= 0.26599E-01 rms(prec ) = 0.32323E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2951 3.4461 2.4992 1.2336 1.2336 1.1563 0.9689 0.9689 0.5186 0.5186 0.4067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16570.32250487 -Hartree energ DENC = -22893.41983755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43419781 PAW double counting = 18959.05430484 -18814.63736872 entropy T*S EENTRO = 0.05224043 eigenvalues EBANDS = -2167.42241910 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37467182 eV energy without entropy = -383.42691225 energy(sigma->0) = -383.39208530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.8663772E-02 (-0.1571339E-02) number of electron 184.0000001 magnetization augmentation part 6.1656306 magnetization Broyden mixing: rms(total) = 0.20826E-01 rms(broyden)= 0.20707E-01 rms(prec ) = 0.24744E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2677 3.6220 2.4974 1.6007 1.1846 1.0665 0.9302 0.9302 0.7081 0.4923 0.4923 0.4205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16570.32250487 -Hartree energ DENC = -22902.18635524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50224208 PAW double counting = 18946.20937903 -18801.78988547 entropy T*S EENTRO = 0.05595217 eigenvalues EBANDS = -2158.73887862 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38333559 eV energy without entropy = -383.43928776 energy(sigma->0) = -383.40198632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.5492878E-02 (-0.8699613E-03) number of electron 184.0000001 magnetization augmentation part 6.1654306 magnetization Broyden mixing: rms(total) = 0.13346E-01 rms(broyden)= 0.13292E-01 rms(prec ) = 0.16682E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2808 3.7513 2.4951 1.6143 1.0925 1.0925 1.1231 1.1231 0.7875 0.7875 0.5383 0.5383 0.4260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16570.32250487 -Hartree energ DENC = -22906.23159031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52142498 PAW double counting = 18941.40057939 -18796.98051539 entropy T*S EENTRO = 0.05967289 eigenvalues EBANDS = -2154.72261050 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38882847 eV energy without entropy = -383.44850136 energy(sigma->0) = -383.40871943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.5497978E-02 (-0.3759000E-03) number of electron 184.0000001 magnetization augmentation part 6.1653798 magnetization Broyden mixing: rms(total) = 0.10984E-01 rms(broyden)= 0.10972E-01 rms(prec ) = 0.13411E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3253 4.1836 2.5281 1.7351 1.7351 1.0864 1.0864 0.9509 0.9509 0.7681 0.7681 0.5062 0.5062 0.4237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16570.32250487 -Hartree energ DENC = -22909.25867598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53345916 PAW double counting = 18942.56132752 -18798.14042468 entropy T*S EENTRO = 0.06148867 eigenvalues EBANDS = -2151.71571161 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39432645 eV energy without entropy = -383.45581512 energy(sigma->0) = -383.41482267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.6949228E-02 (-0.3400881E-03) number of electron 184.0000001 magnetization augmentation part 6.1648530 magnetization Broyden mixing: rms(total) = 0.16834E-01 rms(broyden)= 0.16807E-01 rms(prec ) = 0.18868E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3782 4.6649 2.5791 2.3307 1.2696 1.2696 1.2377 0.9925 0.9925 0.9372 0.9372 0.6288 0.5136 0.5136 0.4279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16570.32250487 -Hartree energ DENC = -22912.38224238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53693244 PAW double counting = 18940.96878906 -18796.54528586 entropy T*S EENTRO = 0.06281867 eigenvalues EBANDS = -2148.60649808 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40127568 eV energy without entropy = -383.46409435 energy(sigma->0) = -383.42221523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.1772884E-02 (-0.3486106E-03) number of electron 184.0000001 magnetization augmentation part 6.1650002 magnetization Broyden mixing: rms(total) = 0.86840E-02 rms(broyden)= 0.86502E-02 rms(prec ) = 0.10411E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3602 5.0435 2.6504 2.4005 1.3575 1.3575 1.2665 1.0163 1.0163 0.8975 0.8975 0.6247 0.5189 0.5189 0.4303 0.4067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16570.32250487 -Hartree energ DENC = -22913.23726937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54091025 PAW double counting = 18937.80767764 -18793.38382616 entropy T*S EENTRO = 0.06361727 eigenvalues EBANDS = -2147.75836865 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40304856 eV energy without entropy = -383.46666583 energy(sigma->0) = -383.42425432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.4048378E-02 (-0.7419619E-04) number of electron 184.0000001 magnetization augmentation part 6.1649419 magnetization Broyden mixing: rms(total) = 0.84686E-02 rms(broyden)= 0.84614E-02 rms(prec ) = 0.10045E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3012 5.0116 2.6558 2.3793 1.3961 1.3961 1.2545 1.0049 1.0049 0.9029 0.9029 0.6343 0.5147 0.5147 0.4280 0.4092 0.4092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16570.32250487 -Hartree energ DENC = -22914.39092109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53766793 PAW double counting = 18938.83794690 -18794.41290112 entropy T*S EENTRO = 0.06512885 eigenvalues EBANDS = -2146.60822889 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40709694 eV energy without entropy = -383.47222579 energy(sigma->0) = -383.42880656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.7417816E-03 (-0.2395487E-04) number of electron 184.0000001 magnetization augmentation part 6.1647587 magnetization Broyden mixing: rms(total) = 0.76959E-02 rms(broyden)= 0.76946E-02 rms(prec ) = 0.93092E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2515 5.0067 2.6865 2.3770 1.4195 1.4195 1.2448 1.0055 1.0055 0.9000 0.9000 0.6359 0.5161 0.5161 0.4412 0.4412 0.4280 0.3318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16570.32250487 -Hartree energ DENC = -22914.41358731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53551560 PAW double counting = 18939.58863303 -18795.16357763 entropy T*S EENTRO = 0.06556045 eigenvalues EBANDS = -2146.58459332 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40783872 eV energy without entropy = -383.47339917 energy(sigma->0) = -383.42969220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.3826192E-03 (-0.4512591E-05) number of electron 184.0000001 magnetization augmentation part 6.1647293 magnetization Broyden mixing: rms(total) = 0.73872E-02 rms(broyden)= 0.73867E-02 rms(prec ) = 0.89709E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2627 4.9622 2.7056 2.3291 1.5804 1.5804 0.7561 0.7561 1.2238 0.9963 0.9963 0.8870 0.8870 0.6953 0.5219 0.5219 0.4277 0.4505 0.4505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16570.32250487 -Hartree energ DENC = -22914.47433065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53423335 PAW double counting = 18939.84510475 -18795.42001489 entropy T*S EENTRO = 0.06569246 eigenvalues EBANDS = -2146.52311683 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40822134 eV energy without entropy = -383.47391380 energy(sigma->0) = -383.43011883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1464075E-02 (-0.1679630E-04) number of electron 184.0000001 magnetization augmentation part 6.1648132 magnetization Broyden mixing: rms(total) = 0.78216E-02 rms(broyden)= 0.78188E-02 rms(prec ) = 0.94613E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3573 4.9348 2.5017 2.5017 2.6771 2.2490 1.0286 1.0286 1.2791 1.0273 1.0273 0.8531 0.8531 0.6005 0.6005 0.6738 0.5143 0.5143 0.4281 0.4958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16570.32250487 -Hartree energ DENC = -22914.53273653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52866895 PAW double counting = 18939.36961398 -18794.94366084 entropy T*S EENTRO = 0.06641689 eigenvalues EBANDS = -2146.46219833 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40968541 eV energy without entropy = -383.47610230 energy(sigma->0) = -383.43182438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 388 total energy-change (2. order) :-0.3965267E-02 (-0.1363527E-03) number of electron 184.0000001 magnetization augmentation part 6.1649795 magnetization Broyden mixing: rms(total) = 0.13045E-01 rms(broyden)= 0.13001E-01 rms(prec ) = 0.14304E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2884 5.5398 2.6847 2.4519 1.7418 1.7418 1.1292 1.1292 1.1219 1.1219 1.0536 1.0536 0.6402 0.6402 0.6872 0.6872 0.4280 0.5126 0.5126 0.4457 0.4457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16570.32250487 -Hartree energ DENC = -22915.08784594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51892395 PAW double counting = 18939.76400520 -18795.33576137 entropy T*S EENTRO = 0.06601256 eigenvalues EBANDS = -2145.90319555 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41365068 eV energy without entropy = -383.47966324 energy(sigma->0) = -383.43565487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.3391422E-03 (-0.1881773E-03) number of electron 184.0000001 magnetization augmentation part 6.1648781 magnetization Broyden mixing: rms(total) = 0.45824E-02 rms(broyden)= 0.45256E-02 rms(prec ) = 0.54048E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3227 5.7432 2.3619 2.3619 2.5240 2.4319 1.0631 1.0631 1.0968 1.0968 1.0988 1.0988 0.8189 0.8189 0.6900 0.6900 0.5140 0.5140 0.5216 0.4284 0.4205 0.4205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16570.32250487 -Hartree energ DENC = -22915.88207852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52728450 PAW double counting = 18940.72895810 -18796.30144448 entropy T*S EENTRO = 0.06673719 eigenvalues EBANDS = -2145.11697880 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41331154 eV energy without entropy = -383.48004873 energy(sigma->0) = -383.43555727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2591093E-02 (-0.2922878E-04) number of electron 184.0000001 magnetization augmentation part 6.1649010 magnetization Broyden mixing: rms(total) = 0.72852E-02 rms(broyden)= 0.72727E-02 rms(prec ) = 0.79952E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3958 7.0216 3.3107 2.3459 1.9966 1.9966 1.5421 1.5421 1.0338 1.0338 1.0825 1.0825 1.0361 0.7925 0.7925 0.6088 0.6088 0.5683 0.4284 0.5079 0.5079 0.4345 0.4345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16570.32250487 -Hartree energ DENC = -22916.15811520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52250944 PAW double counting = 18940.69857648 -18796.27037727 entropy T*S EENTRO = 0.06614756 eigenvalues EBANDS = -2144.83885411 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41590263 eV energy without entropy = -383.48205019 energy(sigma->0) = -383.43795182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1848167E-02 (-0.3375115E-04) number of electron 184.0000001 magnetization augmentation part 6.1647010 magnetization Broyden mixing: rms(total) = 0.48542E-02 rms(broyden)= 0.48503E-02 rms(prec ) = 0.53573E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3801 6.9569 3.4863 2.0080 2.0080 2.3301 1.8430 1.0519 1.0519 1.1617 1.1617 1.1247 1.1247 0.8411 0.8411 0.6133 0.6133 0.6240 0.6240 0.5084 0.5084 0.4283 0.4160 0.4160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16570.32250487 -Hartree energ DENC = -22916.99113852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52277866 PAW double counting = 18941.28530930 -18796.85782895 entropy T*S EENTRO = 0.06618494 eigenvalues EBANDS = -2144.00726668 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41775080 eV energy without entropy = -383.48393573 energy(sigma->0) = -383.43981244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.6511027E-03 (-0.1240751E-04) number of electron 184.0000001 magnetization augmentation part 6.1646452 magnetization Broyden mixing: rms(total) = 0.26700E-02 rms(broyden)= 0.26635E-02 rms(prec ) = 0.30207E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3972 7.0238 3.5903 2.2269 2.2269 2.3545 1.7948 1.0332 1.0332 1.1726 1.1726 1.1574 1.1574 1.0259 1.0259 0.7422 0.7422 0.5877 0.5877 0.5838 0.5091 0.5091 0.4283 0.4230 0.4230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16570.32250487 -Hartree energ DENC = -22916.99271860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52119370 PAW double counting = 18941.94128283 -18797.51382169 entropy T*S EENTRO = 0.06634275 eigenvalues EBANDS = -2144.00489136 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41840190 eV energy without entropy = -383.48474465 energy(sigma->0) = -383.44051615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.6274732E-03 (-0.5344335E-05) number of electron 184.0000001 magnetization augmentation part 6.1646799 magnetization Broyden mixing: rms(total) = 0.20775E-02 rms(broyden)= 0.20544E-02 rms(prec ) = 0.24275E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4509 7.7560 3.5038 2.1058 2.1058 2.3357 2.1456 2.1456 1.4085 1.0313 1.0313 1.1351 1.1351 1.0360 1.0360 0.7897 0.7897 0.7036 0.5922 0.5922 0.5993 0.4283 0.5084 0.5084 0.4245 0.4245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16570.32250487 -Hartree energ DENC = -22917.10846379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52057174 PAW double counting = 18942.49285701 -18798.06532405 entropy T*S EENTRO = 0.06659982 eigenvalues EBANDS = -2143.88948057 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41902937 eV energy without entropy = -383.48562919 energy(sigma->0) = -383.44122931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.6534846E-03 (-0.5825645E-05) number of electron 184.0000001 magnetization augmentation part 6.1647385 magnetization Broyden mixing: rms(total) = 0.27214E-02 rms(broyden)= 0.27195E-02 rms(prec ) = 0.29964E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4339 7.8536 3.8359 2.1316 2.1316 2.2827 2.2827 1.9692 1.0355 1.0355 1.2570 1.1168 1.1168 1.1094 1.1094 0.8456 0.8456 0.6711 0.6711 0.5687 0.5687 0.4283 0.5463 0.5080 0.5080 0.4265 0.4265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16570.32250487 -Hartree energ DENC = -22917.19716806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51956244 PAW double counting = 18942.38789920 -18797.95999393 entropy T*S EENTRO = 0.06660267 eigenvalues EBANDS = -2143.80079565 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41968286 eV energy without entropy = -383.48628553 energy(sigma->0) = -383.44188375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.2422497E-03 (-0.9778631E-06) number of electron 184.0000001 magnetization augmentation part 6.1647277 magnetization Broyden mixing: rms(total) = 0.18485E-02 rms(broyden)= 0.18473E-02 rms(prec ) = 0.19992E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4576 7.9599 3.9881 2.4638 2.4638 2.1793 2.1793 1.7927 1.3849 1.3849 1.0276 1.0276 1.1958 1.0805 1.0805 0.9815 0.9815 0.7005 0.7005 0.7099 0.5915 0.5915 0.5964 0.4283 0.5088 0.5088 0.4243 0.4243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16570.32250487 -Hartree energ DENC = -22917.21419685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51921801 PAW double counting = 18942.66950667 -18798.24162310 entropy T*S EENTRO = 0.06651382 eigenvalues EBANDS = -2143.78355412 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41992511 eV energy without entropy = -383.48643893 energy(sigma->0) = -383.44209638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.2078248E-03 (-0.1487310E-05) number of electron 184.0000001 magnetization augmentation part 6.1646649 magnetization Broyden mixing: rms(total) = 0.18097E-02 rms(broyden)= 0.18091E-02 rms(prec ) = 0.20312E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4700 8.1644 4.4632 2.6879 2.5510 2.0949 2.0949 1.6932 1.6932 1.0266 1.0266 1.3257 1.3257 1.0431 1.0431 0.9726 0.8835 0.8835 0.7289 0.7289 0.6734 0.5838 0.5838 0.5916 0.4283 0.5086 0.5086 0.4247 0.4247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16570.32250487 -Hartree energ DENC = -22917.25781220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52020814 PAW double counting = 18943.07081676 -18798.64314018 entropy T*S EENTRO = 0.06658124 eigenvalues EBANDS = -2143.74099717 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42013293 eV energy without entropy = -383.48671417 energy(sigma->0) = -383.44232668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1080662E-03 (-0.6183530E-06) number of electron 184.0000001 magnetization augmentation part 6.1646442 magnetization Broyden mixing: rms(total) = 0.13556E-02 rms(broyden)= 0.13552E-02 rms(prec ) = 0.15182E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4874 8.2712 4.7849 2.7818 2.6001 2.1308 2.1308 1.9233 1.9233 1.0324 1.0324 1.1807 1.1807 1.1590 1.1590 1.0817 0.8763 0.8763 0.8112 0.8112 0.6636 0.6636 0.5893 0.5893 0.5874 0.4283 0.5087 0.5087 0.4245 0.4245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16570.32250487 -Hartree energ DENC = -22917.27785626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52002622 PAW double counting = 18943.03721578 -18798.60952206 entropy T*S EENTRO = 0.06653573 eigenvalues EBANDS = -2143.72085087 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42024100 eV energy without entropy = -383.48677673 energy(sigma->0) = -383.44241958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 252 total energy-change (2. order) :-0.9526533E-04 (-0.1705455E-05) number of electron 184.0000001 magnetization augmentation part 6.1646781 magnetization Broyden mixing: rms(total) = 0.55419E-03 rms(broyden)= 0.54945E-03 rms(prec ) = 0.60601E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4608 8.3410 4.9883 2.6673 2.6673 2.1493 2.1493 1.8329 1.8329 1.2447 1.2447 1.0331 1.0331 1.1619 1.1619 1.0502 0.8620 0.8620 0.8284 0.8284 0.6617 0.6617 0.5912 0.5912 0.5086 0.5086 0.5815 0.4283 0.4245 0.4245 0.5020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16570.32250487 -Hartree energ DENC = -22917.28488466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51937659 PAW double counting = 18942.78200824 -18798.35416354 entropy T*S EENTRO = 0.06645725 eigenvalues EBANDS = -2143.71334062 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42033627 eV energy without entropy = -383.48679352 energy(sigma->0) = -383.44248868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.2137468E-04 (-0.5973428E-06) number of electron 184.0000001 magnetization augmentation part 6.1646700 magnetization Broyden mixing: rms(total) = 0.48916E-03 rms(broyden)= 0.48767E-03 rms(prec ) = 0.51647E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4686 8.3599 5.1851 2.6658 2.6658 2.2478 2.2478 1.8243 1.8243 1.4763 1.4763 1.0324 1.0324 1.1075 1.0740 1.0740 0.9602 0.9602 0.6865 0.6865 0.7813 0.7813 0.6584 0.6584 0.5895 0.5895 0.5871 0.4283 0.5086 0.5086 0.4246 0.4246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16570.32250487 -Hartree energ DENC = -22917.28423030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51923082 PAW double counting = 18942.73607079 -18798.30821890 entropy T*S EENTRO = 0.06644182 eigenvalues EBANDS = -2143.71386234 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42035764 eV energy without entropy = -383.48679946 energy(sigma->0) = -383.44250491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.2577593E-04 (-0.1605073E-06) number of electron 184.0000001 magnetization augmentation part 6.1646907 magnetization Broyden mixing: rms(total) = 0.58950E-03 rms(broyden)= 0.58812E-03 rms(prec ) = 0.64554E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4867 8.5361 5.4505 2.7149 2.7149 2.2621 2.2621 1.9115 1.9115 1.4794 1.4794 1.0301 1.0301 1.1117 1.1117 1.1194 1.0187 1.0187 0.8124 0.8124 0.8469 0.8469 0.5891 0.5891 0.7096 0.6597 0.6597 0.5914 0.4283 0.5086 0.5086 0.4246 0.4246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16570.32250487 -Hartree energ DENC = -22917.28455444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51900804 PAW double counting = 18942.54683626 -18798.11892743 entropy T*S EENTRO = 0.06641058 eigenvalues EBANDS = -2143.71336689 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42038342 eV energy without entropy = -383.48679400 energy(sigma->0) = -383.44252028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.3268516E-04 (-0.2197134E-06) number of electron 184.0000001 magnetization augmentation part 6.1646816 magnetization Broyden mixing: rms(total) = 0.72279E-03 rms(broyden)= 0.72237E-03 rms(prec ) = 0.79024E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4974 8.6823 5.7255 3.0003 2.2497 2.2497 2.6392 1.8933 1.8933 1.5261 1.5261 1.0311 1.0311 1.1549 1.1549 1.1591 1.1591 1.1513 0.8101 0.8101 0.8710 0.8710 0.7222 0.7222 0.5898 0.5898 0.6609 0.6609 0.5860 0.4283 0.5086 0.5086 0.4246 0.4246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16570.32250487 -Hartree energ DENC = -22917.29331273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51918639 PAW double counting = 18942.43669400 -18798.00881301 entropy T*S EENTRO = 0.06641700 eigenvalues EBANDS = -2143.70479821 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42041610 eV energy without entropy = -383.48683310 energy(sigma->0) = -383.44255510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1470285E-04 (-0.9241789E-07) number of electron 184.0000001 magnetization augmentation part 6.1646731 magnetization Broyden mixing: rms(total) = 0.36257E-03 rms(broyden)= 0.36188E-03 rms(prec ) = 0.38676E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5009 8.6768 5.8461 3.0547 2.6982 2.2661 2.2661 2.2657 1.7025 1.7025 1.4928 1.4928 1.0319 1.0319 1.0682 1.0682 1.1154 1.0765 1.0765 0.8260 0.8260 0.7926 0.7926 0.7056 0.7056 0.5898 0.5898 0.7002 0.6854 0.5900 0.4283 0.5086 0.5086 0.4246 0.4246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16570.32250487 -Hartree energ DENC = -22917.29844275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51938191 PAW double counting = 18942.40020283 -18797.97236825 entropy T*S EENTRO = 0.06644438 eigenvalues EBANDS = -2143.69985940 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42043080 eV energy without entropy = -383.48687519 energy(sigma->0) = -383.44257893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.1241654E-04 (-0.1520081E-06) number of electron 184.0000001 magnetization augmentation part 6.1646662 magnetization Broyden mixing: rms(total) = 0.19695E-03 rms(broyden)= 0.19656E-03 rms(prec ) = 0.21368E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5215 8.8194 6.1731 3.5863 2.5849 2.2529 2.2529 2.2613 1.8435 1.8435 1.6579 1.4130 1.1946 1.1946 1.0318 1.0318 1.0580 1.0580 1.0017 0.8622 0.8622 0.7657 0.7657 0.8856 0.8031 0.6951 0.6951 0.5894 0.5894 0.5086 0.5086 0.6005 0.5835 0.4283 0.4246 0.4246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16570.32250487 -Hartree energ DENC = -22917.29828627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51941619 PAW double counting = 18942.35132318 -18797.92349454 entropy T*S EENTRO = 0.06645189 eigenvalues EBANDS = -2143.70006413 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42044322 eV energy without entropy = -383.48689511 energy(sigma->0) = -383.44259385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.6394705E-05 (-0.4471204E-07) number of electron 184.0000001 magnetization augmentation part 6.1646662 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16570.32250487 -Hartree energ DENC = -22917.29813635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51930261 PAW double counting = 18942.32983338 -18797.90195928 entropy T*S EENTRO = 0.06644384 eigenvalues EBANDS = -2143.70014428 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42044962 eV energy without entropy = -383.48689346 energy(sigma->0) = -383.44259756 -------------------------------------------------------------------------------------------------------- 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 -57.0447 2 -57.1921 3 -57.1288 4 -58.0540 5 -57.8406 6 -58.3189 7 -92.7850 8 -92.7982 9 -93.1618 10 -93.0200 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-723.97812 -725.25383 0.67538 0.41933 -0.24374 Local -12595.18355-15981.98474-16857.41455 -2602.96376 -1800.55860 4246.16820 n-local -66.49936 -62.59034 -66.51313 0.53768 0.27640 0.71332 augment 8.35560 9.74952 13.54393 -1.16773 -1.10152 0.02156 Kinetic 2693.22130 2730.20616 2790.08183 -22.11060 -27.74510 -4.19563 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.0484676 -12.0926296 -11.4015876 1.0922106 -0.1246733 -0.6261330 in kB -1.4327858 -2.1527263 -2.0297072 0.1944350 -0.0221943 -0.1114640 external PRESSURE = -1.8717398 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 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-.238E-03 -.215E-03 ----------------------------------------------------------------------------------------------- -.102E+03 -.523E+02 0.979E+01 0.853E-13 0.568E-13 0.568E-13 0.102E+03 0.523E+02 -.979E+01 0.285E-01 -.581E-03 -.122E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.09381 11.65250 6.17136 -0.135495 -0.047945 0.054407 11.01956 9.41935 8.36058 -0.069511 0.032396 -0.026193 13.65578 10.04046 5.87470 -0.200402 -0.024332 -0.046067 18.72887 12.25447 5.24915 0.003199 0.179006 0.075027 17.65881 10.33005 7.55581 0.028766 0.020198 0.048145 18.99707 14.33625 7.59070 -0.009227 0.005534 -0.015654 10.43449 11.12034 7.84182 0.193396 0.092535 -0.004379 12.94423 11.75377 6.08966 -0.064048 -0.065931 -0.046170 7.27757 11.18535 8.34919 0.159469 0.086989 -0.078483 6.04790 9.45157 10.46878 0.009157 -0.049952 0.092229 6.73271 8.26743 7.72607 0.016509 -0.078624 0.005420 17.41477 11.02747 5.84454 0.146419 -0.076408 -0.123798 18.53636 14.03457 5.80027 0.043707 0.038845 0.054967 17.09413 8.50615 3.76634 0.077283 -0.117031 0.011474 16.15449 5.79338 4.74510 0.125706 0.148283 0.062956 19.09596 6.40801 4.77396 0.092063 0.058494 -0.076842 10.84341 12.26118 8.97540 0.006506 -0.037104 -0.054167 8.79105 11.07737 7.74218 -0.219311 -0.009526 0.036610 13.38946 12.43276 7.56249 -0.028401 0.060439 0.058329 13.32589 12.77350 4.83437 0.009787 0.039245 -0.076953 15.98247 11.86882 5.81186 0.043634 0.184956 -0.015724 17.31378 9.75072 4.81947 0.025327 0.045549 0.009328 16.88997 14.34961 5.61318 0.078578 -0.003093 -0.051499 19.37381 15.03997 4.77713 0.050095 -0.035570 -0.014881 6.70077 9.62018 8.85259 -0.042457 -0.048648 0.009703 6.55648 8.68893 6.06891 0.017187 0.025425 0.006854 4.53677 10.23330 10.77796 -0.001680 0.008164 -0.004010 17.45806 6.94161 4.42433 -0.117550 -0.005138 -0.013889 20.33198 7.31879 3.99638 -0.026226 -0.007851 0.044798 15.46068 4.93050 3.42743 0.000628 -0.000626 0.007915 10.75946 10.94734 5.38896 0.002114 0.050399 0.039299 10.65620 12.63754 5.93068 0.019763 -0.035230 0.019339 11.75001 12.60222 8.82338 -0.059435 -0.029191 0.023742 10.77300 8.65085 7.61208 0.005068 -0.018872 0.022538 10.54354 9.13572 9.31062 -0.021591 -0.025958 0.024287 12.10742 9.40751 8.51859 0.001470 -0.001060 0.031229 14.74314 10.02150 5.84813 0.069588 -0.003350 -0.009136 13.29116 9.61813 4.92583 -0.063852 -0.128827 0.057292 13.32290 9.41007 6.70893 -0.077644 -0.167734 -0.074675 14.32789 12.66769 7.64341 0.050275 -0.090026 -0.002724 14.24994 12.69417 4.54735 0.068805 -0.062034 -0.076166 7.23677 12.07221 9.54911 -0.046692 0.006463 0.033659 6.42272 11.75058 7.26926 -0.046016 0.004274 -0.009112 5.85395 7.98834 10.68604 -0.002404 0.024982 0.003276 7.00262 10.03923 11.45095 -0.010252 -0.009920 -0.019921 8.03295 7.53669 7.81787 -0.029322 0.030069 0.015562 5.60491 7.37275 8.12475 0.009590 0.012807 -0.014091 7.36963 8.98767 5.53570 -0.000903 -0.002391 0.001410 5.72004 9.16283 5.73865 -0.029366 0.017743 -0.021661 4.51862 11.22857 10.99048 -0.001920 -0.004100 0.009355 3.69989 9.96034 10.26739 -0.022169 -0.002007 0.000520 19.75358 11.93944 5.52070 -0.104016 -0.064290 -0.067454 18.67142 12.26371 4.14292 0.062685 -0.033039 0.084429 16.12680 12.84266 5.70287 0.024480 0.034598 0.018164 18.58345 9.74739 7.66304 0.062460 -0.018726 -0.041574 16.81875 9.65925 7.78604 -0.049569 -0.061990 -0.026538 17.65490 11.11121 8.32682 0.054613 0.107860 0.047823 18.80850 15.38111 7.88848 0.016717 -0.038605 -0.017063 20.05113 14.10413 7.80933 -0.028296 0.006676 -0.041801 18.37319 13.69654 8.23510 0.030858 0.023775 0.026741 16.54892 15.25637 5.58211 0.043121 0.023027 -0.005790 19.85246 15.80610 5.13029 -0.040546 -0.074887 0.034503 15.65854 8.45557 3.34640 0.050655 0.060557 0.028850 17.97328 8.79469 2.59569 -0.043618 0.005029 -0.006172 16.75859 4.76955 5.65160 -0.029852 0.025506 -0.004184 15.03486 6.53606 5.38683 -0.016631 -0.016755 -0.003331 19.39396 6.51047 6.23591 -0.001531 0.006089 -0.020004 19.19211 4.98227 4.33443 -0.031097 0.017100 0.014946 20.75038 8.12663 4.44788 -0.018845 -0.007026 -0.011860 20.41887 7.37238 2.98479 -0.010359 0.000215 0.036960 14.76723 5.36381 2.82446 -0.017309 0.019213 -0.024582 15.96887 4.19908 2.93769 0.017864 0.001356 -0.005533 ----------------------------------------------------------------------------------- total drift: -0.021401 0.010013 -0.007755 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4204496155 eV energy without entropy= -383.4868934573 energy(sigma->0) = -383.44259756 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.498 0.013 2.183 2 0.672 1.505 0.017 2.195 3 0.674 1.513 0.018 2.205 4 0.670 1.484 0.013 2.167 5 0.672 1.509 0.017 2.198 6 0.671 1.503 0.017 2.191 7 0.667 0.961 0.334 1.963 8 0.674 0.965 0.319 1.958 9 0.674 0.970 0.277 1.921 10 0.679 0.983 0.236 1.898 11 0.680 0.980 0.236 1.896 12 0.664 0.956 0.335 1.955 13 0.671 0.952 0.313 1.936 14 0.670 0.959 0.274 1.903 15 0.677 0.979 0.235 1.892 16 0.678 0.976 0.238 1.893 17 1.244 2.946 0.011 4.201 18 1.233 2.982 0.004 4.220 19 1.244 2.947 0.010 4.201 20 1.248 2.942 0.011 4.201 21 1.246 2.955 0.010 4.211 22 1.230 2.987 0.004 4.220 23 1.238 2.963 0.009 4.210 24 1.243 2.947 0.010 4.200 25 0.977 2.190 0.006 3.173 26 0.962 2.239 0.014 3.215 27 0.965 2.230 0.014 3.209 28 0.973 2.193 0.006 3.172 29 0.958 2.245 0.013 3.216 30 0.962 2.239 0.014 3.215 31 0.159 0.002 0.000 0.161 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 0.162 0.002 0.000 0.164 36 0.162 0.002 0.000 0.164 37 0.164 0.002 0.000 0.167 38 0.162 0.002 0.000 0.164 39 0.163 0.002 0.000 0.165 40 0.155 0.006 0.000 0.161 41 0.155 0.006 0.000 0.161 42 0.152 0.001 0.000 0.152 43 0.153 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 0.151 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.160 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 0.161 53 0.157 0.002 0.000 0.160 54 0.145 0.006 0.000 0.151 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.163 0.002 0.000 0.165 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.153 0.006 0.000 0.159 62 0.154 0.006 0.000 0.160 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.08 55.81 3.04 91.93 total amount of memory used by VASP MPI-rank0 1508446. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. 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): 324.888 User time (sec): 318.366 System time (sec): 6.522 Elapsed time (sec): 324.993 Maximum memory used (kb): 2962648. Average memory used (kb): N/A Minor page faults: 288133 Major page faults: 0 Voluntary context switches: 4051