vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 01:18:12 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 0.371 0.581 0.411- 32 1.10 31 1.10 8 1.85 7 1.87 2 0.367 0.469 0.557- 36 1.10 35 1.10 34 1.10 7 1.87 3 0.460 0.507 0.393- 37 1.08 39 1.10 38 1.11 8 1.88 4 0.621 0.612 0.351- 52 1.09 53 1.10 12 1.86 13 1.86 5 0.587 0.517 0.504- 55 1.10 57 1.10 56 1.10 12 1.87 6 0.632 0.717 0.505- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.348 0.554 0.522- 18 1.65 17 1.66 2 1.87 1 1.87 8 0.433 0.590 0.407- 20 1.67 19 1.69 1 1.85 3 1.88 9 0.243 0.557 0.556- 43 1.49 42 1.50 18 1.64 25 1.75 10 0.201 0.471 0.698- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.224 0.411 0.515- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.579 0.550 0.389- 22 1.64 21 1.64 4 1.86 5 1.87 13 0.614 0.700 0.388- 24 1.66 23 1.69 4 1.86 6 1.87 14 0.570 0.425 0.249- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.539 0.290 0.316- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.638 0.321 0.317- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.361 0.611 0.598- 33 0.98 7 1.66 18 0.293 0.552 0.515- 9 1.64 7 1.65 19 0.446 0.626 0.505- 40 0.97 8 1.69 20 0.445 0.643 0.325- 41 0.97 8 1.67 21 0.532 0.593 0.384- 54 1.00 12 1.64 22 0.577 0.485 0.322- 12 1.64 14 1.65 23 0.559 0.716 0.377- 61 0.97 13 1.69 24 0.641 0.750 0.318- 62 0.97 13 1.66 25 0.223 0.479 0.590- 9 1.75 10 1.75 11 1.76 26 0.218 0.432 0.405- 48 1.02 49 1.02 11 1.72 27 0.150 0.510 0.718- 50 1.02 51 1.02 10 1.73 28 0.583 0.346 0.292- 14 1.73 16 1.76 15 1.76 29 0.679 0.367 0.266- 69 1.02 70 1.02 16 1.72 30 0.515 0.247 0.229- 72 1.02 71 1.02 15 1.72 31 0.362 0.545 0.359- 1 1.10 32 0.356 0.629 0.394- 1 1.10 33 0.391 0.629 0.588- 17 0.98 34 0.359 0.430 0.507- 2 1.10 35 0.351 0.455 0.620- 2 1.10 36 0.404 0.468 0.567- 2 1.10 37 0.496 0.515 0.390- 3 1.08 38 0.452 0.484 0.327- 3 1.11 39 0.455 0.472 0.449- 3 1.10 40 0.477 0.640 0.513- 19 0.97 41 0.477 0.645 0.309- 20 0.97 42 0.241 0.601 0.636- 9 1.50 43 0.214 0.585 0.485- 9 1.49 44 0.194 0.397 0.712- 10 1.49 45 0.232 0.500 0.764- 10 1.49 46 0.267 0.375 0.521- 11 1.49 47 0.186 0.366 0.542- 11 1.49 48 0.245 0.447 0.369- 26 1.02 49 0.190 0.456 0.383- 26 1.02 50 0.150 0.559 0.733- 27 1.02 51 0.122 0.496 0.684- 27 1.02 52 0.654 0.594 0.370- 4 1.09 53 0.619 0.613 0.278- 4 1.10 54 0.533 0.643 0.379- 21 1.00 55 0.619 0.491 0.507- 5 1.10 56 0.561 0.482 0.524- 5 1.10 57 0.588 0.558 0.554- 5 1.10 58 0.626 0.770 0.524- 6 1.10 59 0.667 0.706 0.515- 6 1.10 60 0.613 0.687 0.553- 6 1.10 61 0.548 0.762 0.374- 23 0.97 62 0.659 0.785 0.343- 24 0.97 63 0.523 0.423 0.220- 14 1.49 64 0.600 0.441 0.172- 14 1.49 65 0.559 0.239 0.377- 15 1.49 66 0.503 0.328 0.359- 15 1.49 67 0.647 0.327 0.415- 16 1.49 68 0.641 0.250 0.289- 16 1.49 69 0.692 0.408 0.297- 29 1.02 70 0.682 0.370 0.199- 29 1.02 71 0.493 0.270 0.188- 30 1.02 72 0.533 0.212 0.195- 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) 0.371432190 0.581020890 0.411336410 0.367206390 0.468978230 0.556682980 0.460287310 0.506528660 0.392742910 0.620868900 0.612288690 0.351335080 0.587465680 0.517202000 0.504386390 0.631703450 0.717405300 0.505489770 0.348266760 0.554185520 0.521743890 0.432862400 0.590146570 0.407035860 0.242919370 0.556873370 0.556210120 0.200772880 0.470567750 0.697804490 0.223780890 0.411189060 0.515266710 0.578990190 0.550106330 0.389170610 0.613829300 0.700321750 0.388328830 0.570472840 0.424602080 0.249183820 0.539349690 0.290149600 0.315779340 0.637564430 0.321068770 0.317394750 0.361425590 0.610935490 0.597946600 0.293412780 0.552366660 0.514955140 0.445995680 0.626383730 0.505030440 0.445400040 0.643230920 0.325199200 0.532293500 0.592955070 0.383595810 0.576999180 0.485341300 0.321975470 0.558900230 0.716017440 0.376756470 0.641304950 0.749788760 0.318431000 0.223236620 0.478854260 0.590378400 0.217717510 0.432331390 0.404824700 0.150329650 0.509582580 0.718037780 0.582965970 0.346451730 0.292183200 0.678612460 0.367268240 0.266227210 0.515451660 0.246968640 0.228604560 0.361625400 0.545093740 0.359071440 0.355920940 0.629279260 0.394292700 0.391289790 0.629297020 0.588243090 0.358552600 0.430394610 0.507308700 0.351475030 0.455160850 0.620347680 0.403521730 0.467719880 0.566527130 0.495886350 0.514921140 0.389769380 0.452458790 0.483958210 0.327243540 0.455359710 0.471812430 0.449102430 0.476741970 0.640443030 0.512579650 0.476738530 0.644677580 0.309166760 0.241198550 0.601162050 0.636428590 0.214030520 0.585088730 0.484548340 0.194082630 0.397438030 0.712135170 0.232340980 0.499745460 0.763891450 0.267079080 0.374584500 0.521122400 0.186201650 0.366497690 0.541873690 0.244709420 0.447000660 0.368821960 0.189715430 0.455764060 0.382697940 0.149575350 0.559186840 0.732958090 0.122321370 0.495835380 0.684410990 0.653936590 0.593940680 0.370065860 0.618631540 0.612588800 0.277941680 0.532807910 0.642971710 0.379079860 0.619453510 0.490540250 0.507401230 0.561026740 0.482000310 0.523991150 0.588114450 0.557960320 0.553609750 0.626462860 0.770192820 0.523637700 0.667291740 0.705987910 0.514790390 0.612754570 0.686835640 0.553250990 0.548273290 0.761681440 0.373732980 0.659231530 0.785427950 0.343405200 0.522815420 0.422602100 0.220414350 0.599706620 0.440591330 0.171728880 0.559346970 0.239384960 0.376810690 0.502562060 0.328199720 0.358931310 0.646844220 0.327166900 0.414918550 0.641371250 0.249660810 0.289264710 0.691907690 0.408063400 0.296556800 0.681585860 0.370225590 0.198845010 0.493271060 0.270203940 0.187793100 0.532882180 0.211537780 0.194802350 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) 0.37143219 0.58102089 0.41133641 0.36720639 0.46897823 0.55668298 0.46028731 0.50652866 0.39274291 0.62086890 0.61228869 0.35133508 0.58746568 0.51720200 0.50438639 0.63170345 0.71740530 0.50548977 0.34826676 0.55418552 0.52174389 0.43286240 0.59014657 0.40703586 0.24291937 0.55687337 0.55621012 0.20077288 0.47056775 0.69780449 0.22378089 0.41118906 0.51526671 0.57899019 0.55010633 0.38917061 0.61382930 0.70032175 0.38832883 0.57047284 0.42460208 0.24918382 0.53934969 0.29014960 0.31577934 0.63756443 0.32106877 0.31739475 0.36142559 0.61093549 0.59794660 0.29341278 0.55236666 0.51495514 0.44599568 0.62638373 0.50503044 0.44540004 0.64323092 0.32519920 0.53229350 0.59295507 0.38359581 0.57699918 0.48534130 0.32197547 0.55890023 0.71601744 0.37675647 0.64130495 0.74978876 0.31843100 0.22323662 0.47885426 0.59037840 0.21771751 0.43233139 0.40482470 0.15032965 0.50958258 0.71803778 0.58296597 0.34645173 0.29218320 0.67861246 0.36726824 0.26622721 0.51545166 0.24696864 0.22860456 0.36162540 0.54509374 0.35907144 0.35592094 0.62927926 0.39429270 0.39128979 0.62929702 0.58824309 0.35855260 0.43039461 0.50730870 0.35147503 0.45516085 0.62034768 0.40352173 0.46771988 0.56652713 0.49588635 0.51492114 0.38976938 0.45245879 0.48395821 0.32724354 0.45535971 0.47181243 0.44910243 0.47674197 0.64044303 0.51257965 0.47673853 0.64467758 0.30916676 0.24119855 0.60116205 0.63642859 0.21403052 0.58508873 0.48454834 0.19408263 0.39743803 0.71213517 0.23234098 0.49974546 0.76389145 0.26707908 0.37458450 0.52112240 0.18620165 0.36649769 0.54187369 0.24470942 0.44700066 0.36882196 0.18971543 0.45576406 0.38269794 0.14957535 0.55918684 0.73295809 0.12232137 0.49583538 0.68441099 0.65393659 0.59394068 0.37006586 0.61863154 0.61258880 0.27794168 0.53280791 0.64297171 0.37907986 0.61945351 0.49054025 0.50740123 0.56102674 0.48200031 0.52399115 0.58811445 0.55796032 0.55360975 0.62646286 0.77019282 0.52363770 0.66729174 0.70598791 0.51479039 0.61275457 0.68683564 0.55325099 0.54827329 0.76168144 0.37373298 0.65923153 0.78542795 0.34340520 0.52281542 0.42260210 0.22041435 0.59970662 0.44059133 0.17172888 0.55934697 0.23938496 0.37681069 0.50256206 0.32819972 0.35893131 0.64684422 0.32716690 0.41491855 0.64137125 0.24966081 0.28926471 0.69190769 0.40806340 0.29655680 0.68158586 0.37022559 0.19884501 0.49327106 0.27020394 0.18779310 0.53288218 0.21153778 0.19480235 position of ions in cartesian coordinates (Angst): 11.14296570 11.62041780 6.17004615 11.01619170 9.37956460 8.35024470 13.80861930 10.13057320 5.89114365 18.62606700 12.24577380 5.27002620 17.62397040 10.34404000 7.56579585 18.95110350 14.34810600 7.58234655 10.44800280 11.08371040 7.82615835 12.98587200 11.80293140 6.10553790 7.28758110 11.13746740 8.34315180 6.02318640 9.41135500 10.46706735 6.71342670 8.22378120 7.72900065 17.36970570 11.00212660 5.83755915 18.41487900 14.00643500 5.82493245 17.11418520 8.49204160 3.73775730 16.18049070 5.80299200 4.73669010 19.12693290 6.42137540 4.76092125 10.84276770 12.21870980 8.96919900 8.80238340 11.04733320 7.72432710 13.37987040 12.52767460 7.57545660 13.36200120 12.86461840 4.87798800 15.96880500 11.85910140 5.75393715 17.30997540 9.70682600 4.82963205 16.76700690 14.32034880 5.65134705 19.23914850 14.99577520 4.77646500 6.69709860 9.57708520 8.85567600 6.53152530 8.64662780 6.07237050 4.50988950 10.19165160 10.77056670 17.48897910 6.92903460 4.38274800 20.35837380 7.34536480 3.99340815 15.46354980 4.93937280 3.42906840 10.84876200 10.90187480 5.38607160 10.67762820 12.58558520 5.91439050 11.73869370 12.58594040 8.82364635 10.75657800 8.60789220 7.60963050 10.54425090 9.10321700 9.30521520 12.10565190 9.35439760 8.49790695 14.87659050 10.29842280 5.84654070 13.57376370 9.67916420 4.90865310 13.66079130 9.43624860 6.73653645 14.30225910 12.80886060 7.68869475 14.30215590 12.89355160 4.63750140 7.23595650 12.02324100 9.54642885 6.42091560 11.70177460 7.26822510 5.82247890 7.94876060 10.68202755 6.97022940 9.99490920 11.45837175 8.01237240 7.49169000 7.81683600 5.58604950 7.32995380 8.12810535 7.34128260 8.94001320 5.53232940 5.69146290 9.11528120 5.74046910 4.48726050 11.18373680 10.99437135 3.66964110 9.91670760 10.26616485 19.61809770 11.87881360 5.55098790 18.55894620 12.25177600 4.16912520 15.98423730 12.85943420 5.68619790 18.58360530 9.81080500 7.61101845 16.83080220 9.64000620 7.85986725 17.64343350 11.15920640 8.30414625 18.79388580 15.40385640 7.85456550 20.01875220 14.11975820 7.72185585 18.38263710 13.73671280 8.29876485 16.44819870 15.23362880 5.60599470 19.77694590 15.70855900 5.15107800 15.68446260 8.45204200 3.30621525 17.99119860 8.81182660 2.57593320 16.78040910 4.78769920 5.65216035 15.07686180 6.56399440 5.38396965 19.40532660 6.54333800 6.22377825 19.24113750 4.99321620 4.33897065 20.75723070 8.16126800 4.44835200 20.44757580 7.40451180 2.98267515 14.79813180 5.40407880 2.81689650 15.98646540 4.23075560 2.92203525 -------------------------------------------------------------------------------------------------------- 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 1508452. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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 2383 Maximum index for augmentation-charges 4256 (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) : 0.1631971E+04 (-0.4227970E+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 = 16685.62396567 -Hartree energ DENC = -22199.05594664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.58564118 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01805338 eigenvalues EBANDS = -925.05038444 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1631.97128134 eV energy without entropy = 1631.95322796 energy(sigma->0) = 1631.96526355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1325518E+04 (-0.1245848E+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 = 16685.62396567 -Hartree energ DENC = -22199.05594664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.58564118 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00725804 eigenvalues EBANDS = -2250.55713904 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 306.45373140 eV energy without entropy = 306.44647336 energy(sigma->0) = 306.45131205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6606914E+03 (-0.6561992E+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 = 16685.62396567 -Hartree energ DENC = -22199.05594664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.58564118 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02562799 eigenvalues EBANDS = -2911.26695675 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.23771636 eV energy without entropy = -354.26334435 energy(sigma->0) = -354.24625902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7856896E+02 (-0.7827183E+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 = 16685.62396567 -Hartree energ DENC = -22199.05594664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.58564118 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03357955 eigenvalues EBANDS = -2989.84386986 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.80667791 eV energy without entropy = -432.84025746 energy(sigma->0) = -432.81787109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1789770E+01 (-0.1786513E+01) number of electron 184.0000058 magnetization augmentation part 8.2980382 magnetization Broyden mixing: rms(total) = 0.42656E+01 rms(broyden)= 0.42631E+01 rms(prec ) = 0.44252E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16685.62396567 -Hartree energ DENC = -22199.05594664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.58564118 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03392218 eigenvalues EBANDS = -2991.63398216 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.59644758 eV energy without entropy = -434.63036976 energy(sigma->0) = -434.60775497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4597514E+02 (-0.1478951E+02) number of electron 184.0000051 magnetization augmentation part 6.4249123 magnetization Broyden mixing: rms(total) = 0.20788E+01 rms(broyden)= 0.20780E+01 rms(prec ) = 0.21169E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1569 1.1569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16685.62396567 -Hartree energ DENC = -22624.15486585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.79419061 PAW double counting = 10142.31701141 -9996.84629503 entropy T*S EENTRO = 0.04267624 eigenvalues EBANDS = -2540.63970046 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.62131181 eV energy without entropy = -388.66398805 energy(sigma->0) = -388.63553722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3532256E+01 (-0.1264326E+01) number of electron 184.0000050 magnetization augmentation part 6.1251351 magnetization Broyden mixing: rms(total) = 0.10353E+01 rms(broyden)= 0.10351E+01 rms(prec ) = 0.10601E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2940 1.2940 1.2940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16685.62396567 -Hartree energ DENC = -22766.43407435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.05384551 PAW double counting = 15095.04188571 -14950.34142190 entropy T*S EENTRO = 0.04529936 eigenvalues EBANDS = -2402.32026098 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.08905538 eV energy without entropy = -385.13435474 energy(sigma->0) = -385.10415516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.1437485E+01 (-0.1878099E+00) number of electron 184.0000051 magnetization augmentation part 6.2209209 magnetization Broyden mixing: rms(total) = 0.41604E+00 rms(broyden)= 0.41600E+00 rms(prec ) = 0.43478E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4941 2.3128 1.0847 1.0847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16685.62396567 -Hartree energ DENC = -22839.05021703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.00002924 PAW double counting = 17320.51413437 -17176.03436953 entropy T*S EENTRO = 0.04566434 eigenvalues EBANDS = -2331.99248354 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65157087 eV energy without entropy = -383.69723521 energy(sigma->0) = -383.66679232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5535292E+00 (-0.6449630E-01) number of electron 184.0000050 magnetization augmentation part 6.1870826 magnetization Broyden mixing: rms(total) = 0.10767E+00 rms(broyden)= 0.10748E+00 rms(prec ) = 0.12719E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3496 2.2999 1.1448 0.9769 0.9769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16685.62396567 -Hartree energ DENC = -22924.14959397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.29908548 PAW double counting = 19036.01923453 -18891.85858604 entropy T*S EENTRO = 0.04451170 eigenvalues EBANDS = -2250.31836467 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09804169 eV energy without entropy = -383.14255340 energy(sigma->0) = -383.11287893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.4315393E-01 (-0.2804357E-01) number of electron 184.0000050 magnetization augmentation part 6.1803767 magnetization Broyden mixing: rms(total) = 0.98769E-01 rms(broyden)= 0.98425E-01 rms(prec ) = 0.11534E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2527 2.2519 1.4639 1.0491 1.0491 0.4493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16685.62396567 -Hartree energ DENC = -22940.44136175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.65127342 PAW double counting = 19054.80114554 -18910.59285448 entropy T*S EENTRO = 0.04693555 eigenvalues EBANDS = -2234.38569732 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05488777 eV energy without entropy = -383.10182332 energy(sigma->0) = -383.07053295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.3262917E-01 (-0.1437415E-01) number of electron 184.0000050 magnetization augmentation part 6.1781986 magnetization Broyden mixing: rms(total) = 0.57996E-01 rms(broyden)= 0.57730E-01 rms(prec ) = 0.73605E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2202 2.1216 1.8960 1.0840 1.0840 0.7228 0.4127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16685.62396567 -Hartree energ DENC = -22953.16582402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.88020373 PAW double counting = 19051.76166755 -18907.50502550 entropy T*S EENTRO = 0.04733665 eigenvalues EBANDS = -2221.90628827 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02225859 eV energy without entropy = -383.06959525 energy(sigma->0) = -383.03803748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1970952E-01 (-0.3197704E-02) number of electron 184.0000050 magnetization augmentation part 6.1787479 magnetization Broyden mixing: rms(total) = 0.39535E-01 rms(broyden)= 0.39480E-01 rms(prec ) = 0.54394E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2625 2.3289 2.3289 1.1306 1.1306 0.9597 0.5396 0.4189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16685.62396567 -Hartree energ DENC = -22967.46160025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12569365 PAW double counting = 19048.96415082 -18904.66207736 entropy T*S EENTRO = 0.04664775 eigenvalues EBANDS = -2207.88103495 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00254908 eV energy without entropy = -383.04919683 energy(sigma->0) = -383.01809833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1196487E-01 (-0.5949583E-02) number of electron 184.0000050 magnetization augmentation part 6.1767289 magnetization Broyden mixing: rms(total) = 0.55449E-01 rms(broyden)= 0.55272E-01 rms(prec ) = 0.66746E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2289 2.5164 2.5164 1.1217 1.1217 0.9667 0.8885 0.3798 0.3198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16685.62396567 -Hartree energ DENC = -22985.45733571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42907126 PAW double counting = 19047.95284274 -18903.61044473 entropy T*S EENTRO = 0.04866595 eigenvalues EBANDS = -2190.21905498 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99058420 eV energy without entropy = -383.03925016 energy(sigma->0) = -383.00680619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.4847426E-02 (-0.5178761E-02) number of electron 184.0000050 magnetization augmentation part 6.1750337 magnetization Broyden mixing: rms(total) = 0.24467E-01 rms(broyden)= 0.24187E-01 rms(prec ) = 0.33297E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2569 3.0667 2.5381 1.1242 1.1242 1.0538 0.8665 0.8665 0.3924 0.2799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16685.62396567 -Hartree energ DENC = -22994.92356093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.57181832 PAW double counting = 19041.76957329 -18897.41281761 entropy T*S EENTRO = 0.04986729 eigenvalues EBANDS = -2180.90628842 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98573678 eV energy without entropy = -383.03560407 energy(sigma->0) = -383.00235921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.3933487E-02 (-0.1083149E-02) number of electron 184.0000050 magnetization augmentation part 6.1744521 magnetization Broyden mixing: rms(total) = 0.20346E-01 rms(broyden)= 0.20293E-01 rms(prec ) = 0.26751E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2851 3.3476 2.5197 1.2759 1.2759 1.0634 1.0634 0.8183 0.8183 0.3951 0.2738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16685.62396567 -Hartree energ DENC = -23006.62393182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69679537 PAW double counting = 19018.63836612 -18874.26084665 entropy T*S EENTRO = 0.05403623 eigenvalues EBANDS = -2169.35976078 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98967026 eV energy without entropy = -383.04370649 energy(sigma->0) = -383.00768234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.9550988E-02 (-0.7469509E-03) number of electron 184.0000050 magnetization augmentation part 6.1726413 magnetization Broyden mixing: rms(total) = 0.15219E-01 rms(broyden)= 0.15167E-01 rms(prec ) = 0.19790E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2242 3.4221 2.5240 1.3202 1.3202 1.0429 1.0429 0.7497 0.7497 0.6255 0.3950 0.2738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16685.62396567 -Hartree energ DENC = -23015.80052667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77428523 PAW double counting = 19008.02065302 -18863.64324695 entropy T*S EENTRO = 0.06095316 eigenvalues EBANDS = -2160.27701030 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99922125 eV energy without entropy = -383.06017441 energy(sigma->0) = -383.01953897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.4264221E-02 (-0.5781365E-03) number of electron 184.0000050 magnetization augmentation part 6.1727272 magnetization Broyden mixing: rms(total) = 0.14097E-01 rms(broyden)= 0.14078E-01 rms(prec ) = 0.18257E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1917 3.4229 2.5035 1.2676 1.2676 1.0692 1.0692 0.8131 0.8131 0.7029 0.7029 0.3950 0.2738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16685.62396567 -Hartree energ DENC = -23018.96839098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78726303 PAW double counting = 19004.50085387 -18860.12276432 entropy T*S EENTRO = 0.06463442 eigenvalues EBANDS = -2157.13075275 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00348547 eV energy without entropy = -383.06811989 energy(sigma->0) = -383.02503028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1764004E-02 (-0.1113559E-03) number of electron 184.0000050 magnetization augmentation part 6.1729037 magnetization Broyden mixing: rms(total) = 0.11572E-01 rms(broyden)= 0.11569E-01 rms(prec ) = 0.15764E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2825 3.5479 2.6386 1.4470 1.4470 1.1159 1.1159 1.0797 1.0797 0.8919 0.8919 0.7487 0.3952 0.2738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16685.62396567 -Hartree energ DENC = -23020.07369885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79206710 PAW double counting = 19007.97758788 -18863.59913089 entropy T*S EENTRO = 0.06556326 eigenvalues EBANDS = -2156.03330924 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00524948 eV energy without entropy = -383.07081274 energy(sigma->0) = -383.02710390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.1066795E-01 (-0.1787603E-02) number of electron 184.0000050 magnetization augmentation part 6.1713192 magnetization Broyden mixing: rms(total) = 0.25465E-01 rms(broyden)= 0.25383E-01 rms(prec ) = 0.27933E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2509 4.0451 2.5727 1.5782 1.5782 0.9551 0.9551 1.0595 1.0595 0.9308 0.9308 0.7626 0.2738 0.3951 0.4165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16685.62396567 -Hartree energ DENC = -23025.63401561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80342845 PAW double counting = 19004.13272585 -18859.75272991 entropy T*S EENTRO = 0.06459538 eigenvalues EBANDS = -2150.49559286 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01591743 eV energy without entropy = -383.08051281 energy(sigma->0) = -383.03744922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1061985E-02 (-0.5711080E-03) number of electron 184.0000050 magnetization augmentation part 6.1717207 magnetization Broyden mixing: rms(total) = 0.12175E-01 rms(broyden)= 0.12146E-01 rms(prec ) = 0.13735E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2980 4.5792 2.6467 2.2062 1.1324 1.1324 1.3904 1.0374 1.0374 0.8992 0.8992 0.7438 0.5484 0.5484 0.3952 0.2738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16685.62396567 -Hartree energ DENC = -23026.44494662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.81440487 PAW double counting = 19000.24252428 -18855.86085396 entropy T*S EENTRO = 0.06538789 eigenvalues EBANDS = -2149.69704318 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01485544 eV energy without entropy = -383.08024334 energy(sigma->0) = -383.03665141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4559170E-02 (-0.2718784E-03) number of electron 184.0000050 magnetization augmentation part 6.1723026 magnetization Broyden mixing: rms(total) = 0.69264E-02 rms(broyden)= 0.68867E-02 rms(prec ) = 0.85908E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3561 5.6292 2.7674 2.3853 1.0787 1.0787 1.2625 1.0393 1.0393 0.9901 0.9901 0.7615 0.7615 0.7260 0.3952 0.2738 0.5186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16685.62396567 -Hartree energ DENC = -23028.30410704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.81847809 PAW double counting = 18996.58229146 -18852.19930989 entropy T*S EENTRO = 0.06598989 eigenvalues EBANDS = -2147.84842840 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01941461 eV energy without entropy = -383.08540451 energy(sigma->0) = -383.04141124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.4860921E-02 (-0.1179040E-03) number of electron 184.0000050 magnetization augmentation part 6.1720240 magnetization Broyden mixing: rms(total) = 0.48374E-02 rms(broyden)= 0.48248E-02 rms(prec ) = 0.56090E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3422 5.9088 2.8147 2.4166 1.0292 1.0292 1.1902 1.0737 1.0737 1.0245 1.0245 0.8525 0.8525 0.7735 0.5421 0.5421 0.3952 0.2738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16685.62396567 -Hartree energ DENC = -23030.21577246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.82140683 PAW double counting = 18998.46526121 -18854.08165245 entropy T*S EENTRO = 0.06561019 eigenvalues EBANDS = -2145.94480013 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02427554 eV energy without entropy = -383.08988573 energy(sigma->0) = -383.04614560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.2696145E-02 (-0.4169761E-04) number of electron 184.0000050 magnetization augmentation part 6.1719426 magnetization Broyden mixing: rms(total) = 0.51815E-02 rms(broyden)= 0.51755E-02 rms(prec ) = 0.59001E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3458 6.0756 2.8173 2.4261 1.2951 1.2951 0.9979 0.9979 1.1492 1.0361 1.0361 0.8309 0.8309 0.7737 0.7316 0.7316 0.3952 0.2738 0.5292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16685.62396567 -Hartree energ DENC = -23030.90855999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.82018229 PAW double counting = 19000.50405999 -18856.12019046 entropy T*S EENTRO = 0.06543288 eigenvalues EBANDS = -2145.25356766 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02697168 eV energy without entropy = -383.09240456 energy(sigma->0) = -383.04878264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2725449E-02 (-0.2861861E-04) number of electron 184.0000050 magnetization augmentation part 6.1720626 magnetization Broyden mixing: rms(total) = 0.22899E-02 rms(broyden)= 0.22848E-02 rms(prec ) = 0.29074E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4250 6.8165 3.1372 2.3289 1.7483 1.0403 1.0403 1.3897 1.3897 1.0950 1.0950 0.8046 0.8046 0.7858 0.7858 0.7922 0.7922 0.3952 0.2738 0.5601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16685.62396567 -Hartree energ DENC = -23031.11943474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.81469325 PAW double counting = 19002.29201940 -18857.90759435 entropy T*S EENTRO = 0.06562012 eigenvalues EBANDS = -2145.04067207 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02969713 eV energy without entropy = -383.09531725 energy(sigma->0) = -383.05157050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4135294E-02 (-0.3159750E-04) number of electron 184.0000050 magnetization augmentation part 6.1721642 magnetization Broyden mixing: rms(total) = 0.22129E-02 rms(broyden)= 0.22105E-02 rms(prec ) = 0.25195E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4762 7.3263 3.4350 2.3596 2.3596 1.4643 1.4643 1.0352 1.0352 1.0954 1.0954 1.0542 0.8430 0.8430 0.7432 0.7432 0.2738 0.3952 0.6966 0.6966 0.5644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16685.62396567 -Hartree energ DENC = -23031.85408038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80764574 PAW double counting = 19004.98582682 -18860.60024685 entropy T*S EENTRO = 0.06547720 eigenvalues EBANDS = -2144.30412622 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03383242 eV energy without entropy = -383.09930962 energy(sigma->0) = -383.05565816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1598823E-02 (-0.1335459E-04) number of electron 184.0000050 magnetization augmentation part 6.1720213 magnetization Broyden mixing: rms(total) = 0.21439E-02 rms(broyden)= 0.21420E-02 rms(prec ) = 0.24576E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4689 7.5505 3.6421 2.3393 2.3393 1.5618 1.5618 1.0262 1.0262 1.1158 1.1158 0.9706 0.8596 0.8596 0.7482 0.7482 0.7423 0.7423 0.2738 0.3952 0.6349 0.5948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16685.62396567 -Hartree energ DENC = -23032.09024660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80577884 PAW double counting = 19006.17076242 -18861.78512048 entropy T*S EENTRO = 0.06544138 eigenvalues EBANDS = -2144.06771809 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03543125 eV energy without entropy = -383.10087263 energy(sigma->0) = -383.05724504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.5079077E-03 (-0.2836080E-05) number of electron 184.0000050 magnetization augmentation part 6.1719304 magnetization Broyden mixing: rms(total) = 0.25166E-02 rms(broyden)= 0.25159E-02 rms(prec ) = 0.28228E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4632 7.6414 3.6917 2.2347 2.2347 1.8705 1.8705 1.0352 1.0352 1.0933 1.0933 0.9896 0.8255 0.8255 0.8442 0.8442 0.7092 0.7092 0.7056 0.7056 0.2738 0.3952 0.5619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16685.62396567 -Hartree energ DENC = -23032.13693224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80461255 PAW double counting = 19005.91395397 -18861.52838946 entropy T*S EENTRO = 0.06539946 eigenvalues EBANDS = -2144.02025471 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03593915 eV energy without entropy = -383.10133861 energy(sigma->0) = -383.05773897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.4697958E-03 (-0.8366912E-05) number of electron 184.0000050 magnetization augmentation part 6.1719709 magnetization Broyden mixing: rms(total) = 0.12788E-02 rms(broyden)= 0.12698E-02 rms(prec ) = 0.14128E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4972 7.8091 4.1180 2.4738 2.4738 1.6884 1.6884 1.0378 1.0378 1.3939 1.1183 1.1183 0.9674 0.9674 0.8655 0.8655 0.7667 0.7667 0.2738 0.3952 0.7570 0.6468 0.6468 0.5594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16685.62396567 -Hartree energ DENC = -23032.11236962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80414341 PAW double counting = 19005.02421314 -18860.63858866 entropy T*S EENTRO = 0.06559961 eigenvalues EBANDS = -2144.04507809 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03640895 eV energy without entropy = -383.10200856 energy(sigma->0) = -383.05827549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) :-0.4311425E-03 (-0.1024484E-04) number of electron 184.0000050 magnetization augmentation part 6.1720092 magnetization Broyden mixing: rms(total) = 0.17306E-02 rms(broyden)= 0.17246E-02 rms(prec ) = 0.19201E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4882 7.9058 4.4590 2.5453 2.5453 1.7898 1.7898 1.0373 1.0373 1.3903 1.1001 1.1001 0.9105 0.9105 0.7816 0.7816 0.8345 0.8345 0.2738 0.3952 0.7655 0.6769 0.6769 0.5880 0.5880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16685.62396567 -Hartree energ DENC = -23032.08849742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80327225 PAW double counting = 19004.48199624 -18860.09634669 entropy T*S EENTRO = 0.06570593 eigenvalues EBANDS = -2144.06864168 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03684009 eV energy without entropy = -383.10254602 energy(sigma->0) = -383.05874207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.1079261E-03 (-0.1542978E-05) number of electron 184.0000050 magnetization augmentation part 6.1719967 magnetization Broyden mixing: rms(total) = 0.10916E-02 rms(broyden)= 0.10913E-02 rms(prec ) = 0.12164E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4959 7.9517 4.6126 2.5225 2.5225 1.8441 1.8441 1.0384 1.0384 1.2342 1.2213 1.2213 0.9242 0.9242 1.0163 1.0163 0.8125 0.8125 0.7931 0.7931 0.7978 0.2738 0.3952 0.6158 0.6158 0.5551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16685.62396567 -Hartree energ DENC = -23032.11351852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80289601 PAW double counting = 19004.48772570 -18860.10211836 entropy T*S EENTRO = 0.06563857 eigenvalues EBANDS = -2144.04324269 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03694802 eV energy without entropy = -383.10258658 energy(sigma->0) = -383.05882754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.1530091E-03 (-0.1917181E-05) number of electron 184.0000050 magnetization augmentation part 6.1719943 magnetization Broyden mixing: rms(total) = 0.26641E-03 rms(broyden)= 0.25964E-03 rms(prec ) = 0.31066E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5570 8.3520 5.2534 2.7578 2.7578 2.2329 1.7066 1.7066 1.0392 1.0392 1.1794 1.1794 0.9804 0.9804 0.9695 0.9695 0.8007 0.8007 0.9528 0.7907 0.7907 0.2738 0.3952 0.7683 0.6208 0.6208 0.5648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16685.62396567 -Hartree energ DENC = -23032.15160398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80276650 PAW double counting = 19004.52182984 -18860.13634889 entropy T*S EENTRO = 0.06557549 eigenvalues EBANDS = -2144.00499126 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03710103 eV energy without entropy = -383.10267652 energy(sigma->0) = -383.05895952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.1236982E-03 (-0.5986613E-06) number of electron 184.0000050 magnetization augmentation part 6.1719907 magnetization Broyden mixing: rms(total) = 0.35977E-03 rms(broyden)= 0.35969E-03 rms(prec ) = 0.40184E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5454 8.4490 5.5024 2.9514 2.5095 1.8652 1.6398 1.6398 1.0392 1.0392 1.3189 1.3189 1.1306 1.1306 1.1526 0.9106 0.9106 0.8098 0.8098 0.7777 0.7777 0.7871 0.7871 0.2738 0.3952 0.6184 0.6184 0.5618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16685.62396567 -Hartree energ DENC = -23032.17290125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80299651 PAW double counting = 19004.21101524 -18859.82564304 entropy T*S EENTRO = 0.06559594 eigenvalues EBANDS = -2143.98395940 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03722473 eV energy without entropy = -383.10282067 energy(sigma->0) = -383.05909004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.2347510E-04 (-0.1417214E-06) number of electron 184.0000050 magnetization augmentation part 6.1719815 magnetization Broyden mixing: rms(total) = 0.22811E-03 rms(broyden)= 0.22790E-03 rms(prec ) = 0.25665E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5867 8.6361 5.6270 3.0724 2.5630 2.2863 2.2863 1.7096 1.7096 1.0388 1.0388 0.9837 0.9837 1.1022 1.1022 0.8032 0.8032 0.9724 0.9724 0.9657 0.9657 0.7785 0.7785 0.2738 0.3952 0.7727 0.6215 0.6215 0.5623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16685.62396567 -Hartree energ DENC = -23032.18563846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80313767 PAW double counting = 19004.27606723 -18859.89069583 entropy T*S EENTRO = 0.06558329 eigenvalues EBANDS = -2143.97137336 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03724820 eV energy without entropy = -383.10283149 energy(sigma->0) = -383.05910930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 196 total energy-change (2. order) :-0.3617411E-04 (-0.3273762E-06) number of electron 184.0000050 magnetization augmentation part 6.1719608 magnetization Broyden mixing: rms(total) = 0.24220E-03 rms(broyden)= 0.24077E-03 rms(prec ) = 0.26722E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5859 8.6910 5.7507 3.1765 2.5571 2.4674 2.4674 1.6616 1.6616 1.0389 1.0389 0.9421 0.9421 1.1395 1.1395 1.0302 1.0302 1.0295 1.0295 0.8099 0.8099 0.7734 0.7734 0.2738 0.3952 0.7806 0.7806 0.6185 0.6185 0.5632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16685.62396567 -Hartree energ DENC = -23032.21284103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80336451 PAW double counting = 19004.34318449 -18859.95780052 entropy T*S EENTRO = 0.06555221 eigenvalues EBANDS = -2143.94441530 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03728438 eV energy without entropy = -383.10283659 energy(sigma->0) = -383.05913511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1296633E-04 (-0.7183715E-07) number of electron 184.0000050 magnetization augmentation part 6.1719605 magnetization Broyden mixing: rms(total) = 0.16722E-03 rms(broyden)= 0.16720E-03 rms(prec ) = 0.18316E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5839 8.7558 5.7710 2.8522 2.8522 2.6498 2.6498 1.6762 1.6762 1.0389 1.0389 1.0930 1.0930 0.9659 0.9659 1.1407 1.1407 0.8037 0.8037 1.0378 0.7812 0.7812 0.8652 0.8652 0.9103 0.8397 0.2738 0.3952 0.6191 0.6191 0.5625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16685.62396567 -Hartree energ DENC = -23032.21305888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80334505 PAW double counting = 19004.35313188 -18859.96774102 entropy T*S EENTRO = 0.06556295 eigenvalues EBANDS = -2143.94420860 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03729734 eV energy without entropy = -383.10286029 energy(sigma->0) = -383.05915166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.8547351E-05 (-0.4226810E-07) number of electron 184.0000050 magnetization augmentation part 6.1719605 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16685.62396567 -Hartree energ DENC = -23032.20972152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80322664 PAW double counting = 19004.37621997 -18859.99080206 entropy T*S EENTRO = 0.06556609 eigenvalues EBANDS = -2143.94746627 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03730589 eV energy without entropy = -383.10287198 energy(sigma->0) = -383.05916125 -------------------------------------------------------------------------------------------------------- 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 -57.0520 2 -57.1397 3 -56.9802 4 -57.9416 5 -57.8502 6 -58.3662 7 -92.7728 8 -92.8433 9 -93.1671 10 -93.0236 11 -92.9905 12 -93.4931 13 -93.9903 14 -93.3616 15 -93.0387 16 -93.0332 17 -79.0275 18 -79.6771 19 -79.8272 20 -79.5564 21 -79.8467 22 -80.0863 23 -81.1015 24 -80.6105 25 -72.2066 26 -72.3946 27 -72.5617 28 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0.537E+02 -.752E+01 0.596E-02 0.115E-02 -.112E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.14297 11.62042 6.17005 -0.189072 -0.013948 0.014297 11.01619 9.37956 8.35024 -0.046767 0.011777 -0.036450 13.80862 10.13057 5.89114 -0.045697 -0.197602 -0.057759 18.62607 12.24577 5.27003 0.174792 0.016629 0.037127 17.62397 10.34404 7.56580 0.088376 0.052160 -0.089991 18.95110 14.34811 7.58235 -0.008266 0.020544 0.018226 10.44800 11.08371 7.82616 0.227887 0.046425 0.092161 12.98587 11.80293 6.10554 0.004001 -0.244163 0.041822 7.28758 11.13747 8.34315 0.166253 0.134197 -0.086832 6.02319 9.41136 10.46707 0.039665 -0.032248 0.069526 6.71343 8.22378 7.72900 0.039467 -0.063560 0.003360 17.36971 11.00213 5.83756 -0.094251 -0.050550 -0.005716 18.41488 14.00644 5.82493 0.230950 0.018613 -0.009691 17.11419 8.49204 3.73776 0.044842 -0.011441 0.084211 16.18049 5.80299 4.73669 0.078683 0.106438 0.042150 19.12693 6.42138 4.76092 0.093584 0.049121 -0.078959 10.84277 12.21871 8.96920 -0.033480 -0.026199 -0.025290 8.80238 11.04733 7.72433 -0.342222 -0.036383 0.040678 13.37987 12.52767 7.57546 -0.005795 -0.072785 0.099997 13.36200 12.86462 4.87799 -0.100025 -0.011378 -0.081979 15.96881 11.85910 5.75394 -0.483698 0.865493 -0.009545 17.30998 9.70683 4.82963 0.034565 0.185699 0.067984 16.76701 14.32035 5.65135 0.056802 0.115879 -0.007401 19.23915 14.99578 4.77646 -0.019393 0.043489 -0.024697 6.69710 9.57709 8.85568 -0.026035 -0.042437 -0.001919 6.53153 8.64663 6.07237 -0.041514 0.015105 0.001575 4.50989 10.19165 10.77057 0.001836 -0.008903 -0.026409 17.48898 6.92903 4.38275 -0.098469 0.001191 -0.019316 20.35837 7.34536 3.99341 -0.021463 -0.004039 0.042568 15.46355 4.93937 3.42907 0.002492 0.029766 0.033932 10.84876 10.90187 5.38607 -0.007227 0.010651 -0.000785 10.67763 12.58559 5.91439 -0.052403 0.060124 -0.010404 11.73869 12.58594 8.82365 -0.011855 -0.012630 -0.008123 10.75658 8.60789 7.60963 0.004650 -0.012476 0.003586 10.54425 9.10322 9.30522 -0.010313 -0.003258 0.012163 12.10565 9.35440 8.49791 0.004893 0.003404 0.010705 14.87659 10.29842 5.84654 0.022729 -0.076302 0.034752 13.57376 9.67916 4.90865 -0.339639 -0.140556 0.337741 13.66079 9.43625 6.73654 -0.405588 -0.028822 -0.304232 14.30226 12.80886 7.68869 -0.007949 -0.100249 -0.018331 14.30216 12.89355 4.63750 -0.063145 -0.161173 -0.125974 7.23596 12.02324 9.54643 -0.006204 -0.009985 -0.001411 6.42092 11.70177 7.26823 -0.001100 -0.016563 0.010591 5.82248 7.94876 10.68203 0.001969 0.024544 -0.008134 6.97023 9.99491 11.45837 -0.005067 -0.000974 -0.022966 8.01237 7.49169 7.81684 -0.022871 0.018970 0.005452 5.58605 7.32995 8.12811 -0.003424 0.020201 -0.004336 7.34128 8.94001 5.53233 0.020377 0.004518 -0.012015 5.69146 9.11528 5.74047 0.012520 -0.001731 0.000675 4.48726 11.18374 10.99437 0.000369 0.020398 0.004233 3.66964 9.91671 10.26616 -0.000511 0.001670 0.003847 19.61810 11.87881 5.55099 0.389906 0.104036 -0.094009 18.55895 12.25178 4.16913 0.128046 0.001860 -0.057454 15.98424 12.85943 5.68620 0.593436 -0.649057 0.081525 18.58361 9.81081 7.61102 0.056152 -0.070046 0.117890 16.83080 9.64001 7.85987 0.005482 0.028693 -0.075155 17.64343 11.15921 8.30415 0.027886 -0.002441 0.026684 18.79389 15.40386 7.85457 -0.001217 -0.003894 0.003578 20.01875 14.11976 7.72186 0.002570 -0.003754 0.001948 18.38264 13.73671 8.29876 -0.003944 -0.004679 0.007459 16.44820 15.23363 5.60599 0.009701 0.104982 -0.016843 19.77695 15.70856 5.15108 0.022834 0.050817 0.003015 15.68446 8.45204 3.30622 0.007594 0.014105 0.012495 17.99120 8.81183 2.57593 -0.002373 0.006280 -0.012810 16.78041 4.78770 5.65216 -0.019593 -0.012742 0.001516 15.07686 6.56399 5.38397 -0.027593 -0.017382 -0.003385 19.40533 6.54334 6.22378 -0.001642 0.001847 0.006892 19.24114 4.99322 4.33897 -0.015631 -0.003644 0.006378 20.75723 8.16127 4.44835 -0.018013 -0.012495 -0.014114 20.44758 7.40451 2.98268 -0.003035 0.000107 0.019411 14.79813 5.40408 2.81690 -0.033970 0.008535 -0.023631 15.98647 4.23076 2.92204 0.025142 -0.037783 -0.026086 ----------------------------------------------------------------------------------- total drift: 0.024970 -0.036012 0.026062 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.0373058891 eV energy without entropy= -383.1028719767 energy(sigma->0) = -383.05916125 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.672 1.500 0.013 2.185 2 0.672 1.505 0.017 2.194 3 0.674 1.511 0.017 2.202 4 0.673 1.507 0.014 2.193 5 0.672 1.506 0.017 2.195 6 0.671 1.506 0.017 2.194 7 0.667 0.959 0.334 1.960 8 0.673 0.957 0.314 1.944 9 0.673 0.965 0.274 1.912 10 0.679 0.981 0.235 1.895 11 0.680 0.981 0.236 1.896 12 0.665 0.970 0.349 1.984 13 0.672 0.959 0.316 1.947 14 0.671 0.962 0.276 1.909 15 0.678 0.981 0.236 1.895 16 0.678 0.978 0.239 1.895 17 1.244 2.948 0.011 4.202 18 1.233 2.980 0.004 4.217 19 1.243 2.946 0.010 4.199 20 1.246 2.942 0.011 4.199 21 1.241 2.971 0.009 4.222 22 1.230 2.986 0.004 4.219 23 1.239 2.963 0.009 4.212 24 1.245 2.946 0.011 4.202 25 0.977 2.187 0.006 3.170 26 0.962 2.239 0.014 3.215 27 0.965 2.230 0.014 3.209 28 0.974 2.197 0.006 3.176 29 0.958 2.246 0.014 3.217 30 0.964 2.235 0.014 3.213 31 0.159 0.002 0.000 0.162 32 0.159 0.002 0.000 0.161 33 0.150 0.006 0.000 0.156 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.164 36 0.162 0.002 0.000 0.164 37 0.166 0.003 0.000 0.168 38 0.160 0.002 0.000 0.162 39 0.161 0.002 0.000 0.163 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 0.152 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 0.151 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.161 0.002 0.000 0.164 53 0.158 0.002 0.000 0.160 54 0.140 0.006 0.000 0.146 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 0.163 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 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.08 55.85 3.04 91.98 total amount of memory used by VASP MPI-rank0 1508452. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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): 321.910 User time (sec): 315.879 System time (sec): 6.031 Elapsed time (sec): 322.072 Maximum memory used (kb): 2925392. Average memory used (kb): N/A Minor page faults: 274212 Major page faults: 0 Voluntary context switches: 4070