vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.28 23:30:29 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.218 0.526 0.331- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.270 0.396 0.282- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.140 0.455 0.232- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.642 0.639 0.482- 53 1.10 52 1.10 13 1.86 12 1.87 5 0.547 0.582 0.485- 55 1.08 56 1.09 57 1.12 12 1.84 6 0.592 0.777 0.482- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.272 0.489 0.289- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.171 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.364 0.538 0.365- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.452 0.474 0.365- 45 1.48 44 1.51 27 1.71 25 1.73 11 0.378 0.422 0.490- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.603 0.576 0.434- 22 1.64 21 1.66 5 1.84 4 1.87 13 0.640 0.726 0.437- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.633 0.423 0.430- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.568 0.321 0.360- 65 1.49 66 1.49 30 1.72 28 1.76 16 0.563 0.368 0.554- 67 1.49 68 1.49 29 1.74 28 1.75 17 0.285 0.522 0.191- 33 0.98 7 1.65 18 0.312 0.510 0.360- 9 1.65 7 1.65 19 0.196 0.561 0.156- 40 0.97 8 1.68 20 0.136 0.596 0.277- 41 0.97 8 1.67 21 0.600 0.584 0.324- 54 0.98 12 1.66 22 0.622 0.501 0.458- 12 1.64 14 1.65 23 0.635 0.715 0.326- 61 0.97 13 1.68 24 0.687 0.768 0.453- 62 0.97 13 1.67 25 0.398 0.476 0.407- 10 1.73 9 1.75 11 1.76 26 0.349 0.459 0.575- 49 1.02 48 1.02 11 1.72 27 0.472 0.554 0.369- 51 1.03 50 1.03 10 1.71 28 0.588 0.371 0.449- 14 1.73 16 1.75 15 1.76 29 0.598 0.386 0.642- 70 1.02 69 1.02 16 1.74 30 0.603 0.259 0.322- 72 1.02 71 1.02 15 1.72 31 0.207 0.498 0.389- 1 1.10 32 0.226 0.577 0.355- 1 1.10 33 0.259 0.543 0.161- 17 0.98 34 0.265 0.373 0.348- 2 1.10 35 0.302 0.377 0.255- 2 1.10 36 0.243 0.379 0.237- 2 1.10 37 0.113 0.461 0.182- 3 1.10 38 0.124 0.437 0.294- 3 1.10 39 0.162 0.415 0.209- 3 1.10 40 0.177 0.584 0.112- 19 0.97 41 0.108 0.584 0.303- 20 0.97 42 0.380 0.559 0.275- 9 1.49 43 0.362 0.597 0.426- 9 1.49 44 0.477 0.422 0.418- 10 1.51 45 0.455 0.457 0.269- 10 1.48 46 0.346 0.372 0.449- 11 1.49 47 0.417 0.387 0.529- 11 1.49 48 0.317 0.476 0.564- 26 1.02 49 0.365 0.490 0.619- 26 1.02 50 0.497 0.569 0.326- 27 1.03 51 0.479 0.576 0.429- 27 1.03 52 0.638 0.641 0.555- 4 1.10 53 0.676 0.621 0.469- 4 1.10 54 0.613 0.626 0.302- 21 0.98 55 0.546 0.572 0.556- 5 1.08 56 0.526 0.544 0.453- 5 1.09 57 0.531 0.632 0.472- 5 1.12 58 0.591 0.827 0.452- 6 1.10 59 0.594 0.782 0.555- 6 1.10 60 0.560 0.752 0.466- 6 1.10 61 0.643 0.753 0.288- 23 0.97 62 0.688 0.803 0.497- 24 0.97 63 0.644 0.418 0.333- 14 1.49 64 0.672 0.403 0.485- 14 1.49 65 0.526 0.290 0.393- 15 1.49 66 0.560 0.365 0.280- 15 1.49 67 0.526 0.417 0.561- 16 1.49 68 0.546 0.298 0.567- 16 1.49 69 0.605 0.435 0.657- 29 1.02 70 0.625 0.357 0.655- 29 1.02 71 0.628 0.270 0.278- 30 1.02 72 0.613 0.221 0.364- 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) 0.218081050 0.526327270 0.330941200 0.270075320 0.396171090 0.282059980 0.139877690 0.455106150 0.232195170 0.642165690 0.639481150 0.481642240 0.547161110 0.582109010 0.485460660 0.592154200 0.776611420 0.481627070 0.272056920 0.489360640 0.289166630 0.171412590 0.534842020 0.249938010 0.363521350 0.538460530 0.365148670 0.451873350 0.473642920 0.365003820 0.377752230 0.421560600 0.489885040 0.602853900 0.575781800 0.434489090 0.639761690 0.726142090 0.436965020 0.632820130 0.422896590 0.430164720 0.568186450 0.321250310 0.359748620 0.562662190 0.367514020 0.554048140 0.284645230 0.522470000 0.191317050 0.312030180 0.509675550 0.360050580 0.195911260 0.560685760 0.155656480 0.136067800 0.595912130 0.276854760 0.600100290 0.583922410 0.324171250 0.622274580 0.501049590 0.458115420 0.635379880 0.715355130 0.326396120 0.687308490 0.767502980 0.452564030 0.398307340 0.475614840 0.406771550 0.348751410 0.459189580 0.574972070 0.472322280 0.553563110 0.369067170 0.587631550 0.371010230 0.448778950 0.598231330 0.386327620 0.641808180 0.602986490 0.258967650 0.322494690 0.206506830 0.497710330 0.389404970 0.225950130 0.577140850 0.355109250 0.259111680 0.542538640 0.160577020 0.264928340 0.373187210 0.347922400 0.301804680 0.377133390 0.255312930 0.243310390 0.379047900 0.237393230 0.113361500 0.461279450 0.182134660 0.124342930 0.437342550 0.294376390 0.162292280 0.415295310 0.208567650 0.177426760 0.583734140 0.112441620 0.107693240 0.583595890 0.302921320 0.379886930 0.558517590 0.275300800 0.362378790 0.597365030 0.426195670 0.476745090 0.421925190 0.418468590 0.454851220 0.456643650 0.269121000 0.346396340 0.372260230 0.449305080 0.417349940 0.387173720 0.528834940 0.317152110 0.475706460 0.564050550 0.364729910 0.489590620 0.618943620 0.497320240 0.568757020 0.326199410 0.478562570 0.576291460 0.429339930 0.637939670 0.641025410 0.554785230 0.676179330 0.620745770 0.469300180 0.612629780 0.626349690 0.302358970 0.545974980 0.572055650 0.555930920 0.526125180 0.544407830 0.453468370 0.531315820 0.631719100 0.472288910 0.591388370 0.827022630 0.452228690 0.594199780 0.782120500 0.554568540 0.560069140 0.752448030 0.466421530 0.643447920 0.752784200 0.288469560 0.687691510 0.802547890 0.497172880 0.644452930 0.418012290 0.333488220 0.672099290 0.402705100 0.485053550 0.526255440 0.289675780 0.392726950 0.559842630 0.364543610 0.280272590 0.525777720 0.416925860 0.561300840 0.545709740 0.298115400 0.566660500 0.604692440 0.434971450 0.656839970 0.625205500 0.357135410 0.654994510 0.627641330 0.270017160 0.278338800 0.612573500 0.221233330 0.363715000 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) 0.21808105 0.52632727 0.33094120 0.27007532 0.39617109 0.28205998 0.13987769 0.45510615 0.23219517 0.64216569 0.63948115 0.48164224 0.54716111 0.58210901 0.48546066 0.59215420 0.77661142 0.48162707 0.27205692 0.48936064 0.28916663 0.17141259 0.53484202 0.24993801 0.36352135 0.53846053 0.36514867 0.45187335 0.47364292 0.36500382 0.37775223 0.42156060 0.48988504 0.60285390 0.57578180 0.43448909 0.63976169 0.72614209 0.43696502 0.63282013 0.42289659 0.43016472 0.56818645 0.32125031 0.35974862 0.56266219 0.36751402 0.55404814 0.28464523 0.52247000 0.19131705 0.31203018 0.50967555 0.36005058 0.19591126 0.56068576 0.15565648 0.13606780 0.59591213 0.27685476 0.60010029 0.58392241 0.32417125 0.62227458 0.50104959 0.45811542 0.63537988 0.71535513 0.32639612 0.68730849 0.76750298 0.45256403 0.39830734 0.47561484 0.40677155 0.34875141 0.45918958 0.57497207 0.47232228 0.55356311 0.36906717 0.58763155 0.37101023 0.44877895 0.59823133 0.38632762 0.64180818 0.60298649 0.25896765 0.32249469 0.20650683 0.49771033 0.38940497 0.22595013 0.57714085 0.35510925 0.25911168 0.54253864 0.16057702 0.26492834 0.37318721 0.34792240 0.30180468 0.37713339 0.25531293 0.24331039 0.37904790 0.23739323 0.11336150 0.46127945 0.18213466 0.12434293 0.43734255 0.29437639 0.16229228 0.41529531 0.20856765 0.17742676 0.58373414 0.11244162 0.10769324 0.58359589 0.30292132 0.37988693 0.55851759 0.27530080 0.36237879 0.59736503 0.42619567 0.47674509 0.42192519 0.41846859 0.45485122 0.45664365 0.26912100 0.34639634 0.37226023 0.44930508 0.41734994 0.38717372 0.52883494 0.31715211 0.47570646 0.56405055 0.36472991 0.48959062 0.61894362 0.49732024 0.56875702 0.32619941 0.47856257 0.57629146 0.42933993 0.63793967 0.64102541 0.55478523 0.67617933 0.62074577 0.46930018 0.61262978 0.62634969 0.30235897 0.54597498 0.57205565 0.55593092 0.52612518 0.54440783 0.45346837 0.53131582 0.63171910 0.47228891 0.59138837 0.82702263 0.45222869 0.59419978 0.78212050 0.55456854 0.56006914 0.75244803 0.46642153 0.64344792 0.75278420 0.28846956 0.68769151 0.80254789 0.49717288 0.64445293 0.41801229 0.33348822 0.67209929 0.40270510 0.48505355 0.52625544 0.28967578 0.39272695 0.55984263 0.36454361 0.28027259 0.52577772 0.41692586 0.56130084 0.54570974 0.29811540 0.56666050 0.60469244 0.43497145 0.65683997 0.62520550 0.35713541 0.65499451 0.62764133 0.27001716 0.27833880 0.61257350 0.22123333 0.36371500 position of ions in cartesian coordinates (Angst): 6.54243150 10.52654540 4.96411800 8.10225960 7.92342180 4.23089970 4.19633070 9.10212300 3.48292755 19.26497070 12.78962300 7.22463360 16.41483330 11.64218020 7.28190990 17.76462600 15.53222840 7.22440605 8.16170760 9.78721280 4.33749945 5.14237770 10.69684040 3.74907015 10.90564050 10.76921060 5.47723005 13.55620050 9.47285840 5.47505730 11.33256690 8.43121200 7.34827560 18.08561700 11.51563600 6.51733635 19.19285070 14.52284180 6.55447530 18.98460390 8.45793180 6.45247080 17.04559350 6.42500620 5.39622930 16.87986570 7.35028040 8.31072210 8.53935690 10.44940000 2.86975575 9.36090540 10.19351100 5.40075870 5.87733780 11.21371520 2.33484720 4.08203400 11.91824260 4.15282140 18.00300870 11.67844820 4.86256875 18.66823740 10.02099180 6.87173130 19.06139640 14.30710260 4.89594180 20.61925470 15.35005960 6.78846045 11.94922020 9.51229680 6.10157325 10.46254230 9.18379160 8.62458105 14.16966840 11.07126220 5.53600755 17.62894650 7.42020460 6.73168425 17.94693990 7.72655240 9.62712270 18.08959470 5.17935300 4.83742035 6.19520490 9.95420660 5.84107455 6.77850390 11.54281700 5.32663875 7.77335040 10.85077280 2.40865530 7.94785020 7.46374420 5.21883600 9.05414040 7.54266780 3.82969395 7.29931170 7.58095800 3.56089845 3.40084500 9.22558900 2.73201990 3.73028790 8.74685100 4.41564585 4.86876840 8.30590620 3.12851475 5.32280280 11.67468280 1.68662430 3.23079720 11.67191780 4.54381980 11.39660790 11.17035180 4.12951200 10.87136370 11.94730060 6.39293505 14.30235270 8.43850380 6.27702885 13.64553660 9.13287300 4.03681500 10.39189020 7.44520460 6.73957620 12.52049820 7.74347440 7.93252410 9.51456330 9.51412920 8.46075825 10.94189730 9.79181240 9.28415430 14.91960720 11.37514040 4.89299115 14.35687710 11.52582920 6.44009895 19.13819010 12.82050820 8.32177845 20.28537990 12.41491540 7.03950270 18.37889340 12.52699380 4.53538455 16.37924940 11.44111300 8.33896380 15.78375540 10.88815660 6.80202555 15.93947460 12.63438200 7.08433365 17.74165110 16.54045260 6.78343035 17.82599340 15.64241000 8.31852810 16.80207420 15.04896060 6.99632295 19.30343760 15.05568400 4.32704340 20.63074530 16.05095780 7.45759320 19.33358790 8.36024580 5.00232330 20.16297870 8.05410200 7.27580325 15.78766320 5.79351560 5.89090425 16.79527890 7.29087220 4.20408885 15.77333160 8.33851720 8.41951260 16.37129220 5.96230800 8.49990750 18.14077320 8.69942900 9.85259955 18.75616500 7.14270820 9.82491765 18.82923990 5.40034320 4.17508200 18.37720500 4.42466660 5.45572500 -------------------------------------------------------------------------------------------------------- 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 563027. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7995. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2397 Maximum index for augmentation-charges 1420 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1451989E+04 (-0.4423924E+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 = 15099.87809268 -Hartree energ DENC = -20614.76751895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.48750047 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.03723541 eigenvalues EBANDS = -1103.42149483 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1451.98929615 eV energy without entropy = 1452.02653155 energy(sigma->0) = 1452.00170795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1222711E+04 (-0.1147029E+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 = 15099.87809268 -Hartree energ DENC = -20614.76751895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.48750047 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05596468 eigenvalues EBANDS = -2326.22574948 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 229.27824157 eV energy without entropy = 229.22227690 energy(sigma->0) = 229.25958668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5900864E+03 (-0.5867113E+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 = 15099.87809268 -Hartree energ DENC = -20614.76751895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.48750047 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04091650 eigenvalues EBANDS = -2916.29713831 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.80819543 eV energy without entropy = -360.84911193 energy(sigma->0) = -360.82183427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7192191E+02 (-0.7164563E+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 = 15099.87809268 -Hartree energ DENC = -20614.76751895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.48750047 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04035850 eigenvalues EBANDS = -2988.21849442 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.73010954 eV energy without entropy = -432.77046804 energy(sigma->0) = -432.74356238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1626945E+01 (-0.1624202E+01) number of electron 183.9999933 magnetization augmentation part 8.2776701 magnetization Broyden mixing: rms(total) = 0.42637E+01 rms(broyden)= 0.42612E+01 rms(prec ) = 0.44230E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.87809268 -Hartree energ DENC = -20614.76751895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.48750047 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04062062 eigenvalues EBANDS = -2989.84570201 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.35705501 eV energy without entropy = -434.39767563 energy(sigma->0) = -434.37059521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4575370E+02 (-0.1468627E+02) number of electron 183.9999940 magnetization augmentation part 6.3865333 magnetization Broyden mixing: rms(total) = 0.20798E+01 rms(broyden)= 0.20790E+01 rms(prec ) = 0.21181E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1539 1.1539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.87809268 -Hartree energ DENC = -21042.45297975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.67604243 PAW double counting = 10141.75737972 -9996.26464285 entropy T*S EENTRO = 0.05260227 eigenvalues EBANDS = -2536.49155862 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.60335853 eV energy without entropy = -388.65596080 energy(sigma->0) = -388.62089262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3464356E+01 (-0.1321493E+01) number of electron 183.9999941 magnetization augmentation part 6.0995914 magnetization Broyden mixing: rms(total) = 0.10406E+01 rms(broyden)= 0.10403E+01 rms(prec ) = 0.10658E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2896 1.2896 1.2896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.87809268 -Hartree energ DENC = -21186.06629237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.84426809 PAW double counting = 15065.79789516 -14921.03563239 entropy T*S EENTRO = 0.03973182 eigenvalues EBANDS = -2396.83877072 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.13900213 eV energy without entropy = -385.17873395 energy(sigma->0) = -385.15224607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1426067E+01 (-0.2549075E+00) number of electron 183.9999940 magnetization augmentation part 6.1938573 magnetization Broyden mixing: rms(total) = 0.43512E+00 rms(broyden)= 0.43505E+00 rms(prec ) = 0.45421E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4624 2.2483 1.0694 1.0694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.87809268 -Hartree energ DENC = -21260.36532154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.82654841 PAW double counting = 17317.55571738 -17173.01072828 entropy T*S EENTRO = 0.03738335 eigenvalues EBANDS = -2324.87633283 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71293523 eV energy without entropy = -383.75031858 energy(sigma->0) = -383.72539634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5572605E+00 (-0.8649011E-01) number of electron 183.9999939 magnetization augmentation part 6.1665289 magnetization Broyden mixing: rms(total) = 0.12778E+00 rms(broyden)= 0.12764E+00 rms(prec ) = 0.14792E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3334 2.2781 1.1442 0.9558 0.9558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.87809268 -Hartree energ DENC = -21342.12827636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.86825782 PAW double counting = 18986.11034885 -18841.86577157 entropy T*S EENTRO = 0.03665819 eigenvalues EBANDS = -2246.29668996 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15567475 eV energy without entropy = -383.19233294 energy(sigma->0) = -383.16789415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5486393E-01 (-0.5289090E-01) number of electron 183.9999940 magnetization augmentation part 6.1575771 magnetization Broyden mixing: rms(total) = 0.85603E-01 rms(broyden)= 0.85464E-01 rms(prec ) = 0.10219E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2310 2.2731 1.2586 0.9496 0.9496 0.7240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.87809268 -Hartree energ DENC = -21362.12399459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.39847421 PAW double counting = 19069.91863028 -18925.64588822 entropy T*S EENTRO = 0.03449321 eigenvalues EBANDS = -2226.80232399 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10081082 eV energy without entropy = -383.13530403 energy(sigma->0) = -383.11230856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3207804E-01 (-0.8399956E-02) number of electron 183.9999940 magnetization augmentation part 6.1542196 magnetization Broyden mixing: rms(total) = 0.80387E-01 rms(broyden)= 0.80259E-01 rms(prec ) = 0.96076E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1342 2.2961 1.2120 0.8612 0.8612 0.9184 0.6563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.87809268 -Hartree energ DENC = -21374.06579279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.64451843 PAW double counting = 19082.30049046 -18937.99283510 entropy T*S EENTRO = 0.04969712 eigenvalues EBANDS = -2215.12460918 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06873278 eV energy without entropy = -383.11842990 energy(sigma->0) = -383.08529849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 399 total energy-change (2. order) : 0.1518351E-01 (-0.1098441E-01) number of electron 183.9999940 magnetization augmentation part 6.1528342 magnetization Broyden mixing: rms(total) = 0.67158E-01 rms(broyden)= 0.67009E-01 rms(prec ) = 0.81757E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1760 2.1753 1.6376 1.1962 1.1962 0.8298 0.8298 0.3667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.87809268 -Hartree energ DENC = -21379.65625691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.75832159 PAW double counting = 19090.56801477 -18946.24905755 entropy T*S EENTRO = 0.05325475 eigenvalues EBANDS = -2209.64762420 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05354927 eV energy without entropy = -383.10680402 energy(sigma->0) = -383.07130086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6863306E-03 (-0.1941422E-01) number of electron 183.9999939 magnetization augmentation part 6.1510655 magnetization Broyden mixing: rms(total) = 0.10095E+00 rms(broyden)= 0.10073E+00 rms(prec ) = 0.11404E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1226 2.2413 2.2413 1.0914 1.0914 0.7338 0.7338 0.5603 0.2874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.87809268 -Hartree energ DENC = -21398.52218704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05898917 PAW double counting = 19064.85869629 -18920.48052191 entropy T*S EENTRO = 0.04538878 eigenvalues EBANDS = -2191.13302651 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05286294 eV energy without entropy = -383.09825173 energy(sigma->0) = -383.06799254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2865084E-01 (-0.2085576E-02) number of electron 183.9999940 magnetization augmentation part 6.1513209 magnetization Broyden mixing: rms(total) = 0.63864E-01 rms(broyden)= 0.63842E-01 rms(prec ) = 0.74495E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1483 2.4600 2.4600 1.1091 1.1091 0.8640 0.7333 0.7333 0.5312 0.3343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.87809268 -Hartree energ DENC = -21407.03525547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17915768 PAW double counting = 19047.75871995 -18903.35541927 entropy T*S EENTRO = 0.04897986 eigenvalues EBANDS = -2182.74019313 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02421210 eV energy without entropy = -383.07319197 energy(sigma->0) = -383.04053872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.1673663E-02 (-0.3940788E-02) number of electron 183.9999940 magnetization augmentation part 6.1499994 magnetization Broyden mixing: rms(total) = 0.56815E-01 rms(broyden)= 0.56514E-01 rms(prec ) = 0.66196E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1267 2.6044 2.6044 1.1091 1.1091 0.6191 0.6191 0.8182 0.8182 0.6510 0.3143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.87809268 -Hartree energ DENC = -21418.06998253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34423482 PAW double counting = 19041.77950349 -18897.35856789 entropy T*S EENTRO = 0.05352613 eigenvalues EBANDS = -2171.89439807 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02588577 eV energy without entropy = -383.07941190 energy(sigma->0) = -383.04372781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.3071148E-02 (-0.1649332E-02) number of electron 183.9999940 magnetization augmentation part 6.1487293 magnetization Broyden mixing: rms(total) = 0.30487E-01 rms(broyden)= 0.30437E-01 rms(prec ) = 0.36971E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1353 2.9544 2.5755 1.1024 1.1024 1.0519 1.0519 0.6157 0.6157 0.5506 0.5506 0.3170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.87809268 -Hartree energ DENC = -21426.34255994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46128330 PAW double counting = 19040.20299520 -18895.77315736 entropy T*S EENTRO = 0.05155182 eigenvalues EBANDS = -2163.74272592 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02281462 eV energy without entropy = -383.07436644 energy(sigma->0) = -383.03999856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4227418E-02 (-0.8563783E-03) number of electron 183.9999940 magnetization augmentation part 6.1464197 magnetization Broyden mixing: rms(total) = 0.18317E-01 rms(broyden)= 0.18242E-01 rms(prec ) = 0.23743E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1418 3.2751 2.5031 1.2097 1.2097 1.0211 0.9414 0.9414 0.6163 0.6163 0.5261 0.5261 0.3152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.87809268 -Hartree energ DENC = -21433.22994124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53430358 PAW double counting = 19028.92581311 -18884.48926391 entropy T*S EENTRO = 0.05004192 eigenvalues EBANDS = -2156.93779378 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02704204 eV energy without entropy = -383.07708396 energy(sigma->0) = -383.04372268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7187100E-02 (-0.2279062E-03) number of electron 183.9999940 magnetization augmentation part 6.1470347 magnetization Broyden mixing: rms(total) = 0.13536E-01 rms(broyden)= 0.13469E-01 rms(prec ) = 0.17558E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2179 3.8140 2.4550 1.6125 1.2197 1.2197 0.9868 0.9868 1.0008 0.6123 0.6123 0.4989 0.4989 0.3149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.87809268 -Hartree energ DENC = -21439.16912419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.57413003 PAW double counting = 19018.98980736 -18874.54769981 entropy T*S EENTRO = 0.05058168 eigenvalues EBANDS = -2151.05172247 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03422914 eV energy without entropy = -383.08481081 energy(sigma->0) = -383.05108970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1205462E-01 (-0.3504933E-03) number of electron 183.9999940 magnetization augmentation part 6.1464132 magnetization Broyden mixing: rms(total) = 0.13261E-01 rms(broyden)= 0.13217E-01 rms(prec ) = 0.15485E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2816 4.6318 2.5150 2.1475 1.1749 1.1749 0.9823 0.9823 0.8892 0.8892 0.6184 0.6184 0.5017 0.5017 0.3149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.87809268 -Hartree energ DENC = -21448.00867579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.63309640 PAW double counting = 19009.31819525 -18864.87283861 entropy T*S EENTRO = 0.05011255 eigenvalues EBANDS = -2142.28597183 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.04628376 eV energy without entropy = -383.09639630 energy(sigma->0) = -383.06298794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7012441E-02 (-0.2791065E-03) number of electron 183.9999940 magnetization augmentation part 6.1468317 magnetization Broyden mixing: rms(total) = 0.79373E-02 rms(broyden)= 0.78880E-02 rms(prec ) = 0.95108E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3323 5.5338 2.5395 2.2169 1.1970 1.1970 1.2017 1.0016 1.0016 0.8882 0.6176 0.6176 0.6627 0.4974 0.4974 0.3149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.87809268 -Hartree energ DENC = -21452.28236625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64974223 PAW double counting = 19003.96381600 -18859.51689047 entropy T*S EENTRO = 0.05081088 eigenvalues EBANDS = -2138.03820685 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05329620 eV energy without entropy = -383.10410707 energy(sigma->0) = -383.07023316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4917283E-02 (-0.7523394E-04) number of electron 183.9999940 magnetization augmentation part 6.1464448 magnetization Broyden mixing: rms(total) = 0.49195E-02 rms(broyden)= 0.49150E-02 rms(prec ) = 0.58610E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3550 5.8425 2.5616 2.5616 1.2964 1.2964 1.1005 1.0419 1.0419 0.8651 0.8651 0.6187 0.6187 0.6550 0.4999 0.4999 0.3149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.87809268 -Hartree energ DENC = -21454.16145816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65425307 PAW double counting = 19003.90324267 -18859.45581745 entropy T*S EENTRO = 0.05054329 eigenvalues EBANDS = -2136.16877517 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05821348 eV energy without entropy = -383.10875677 energy(sigma->0) = -383.07506124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5123763E-02 (-0.4190542E-04) number of electron 183.9999940 magnetization augmentation part 6.1461214 magnetization Broyden mixing: rms(total) = 0.50047E-02 rms(broyden)= 0.49901E-02 rms(prec ) = 0.57376E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4295 6.5834 3.0838 2.4317 1.5137 1.5137 1.2856 1.0170 1.0170 0.9168 0.9168 0.6188 0.6188 0.7358 0.7358 0.4991 0.4991 0.3149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.87809268 -Hartree energ DENC = -21455.06904174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65217977 PAW double counting = 19011.09652947 -18866.65041605 entropy T*S EENTRO = 0.05036511 eigenvalues EBANDS = -2135.26275208 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06333724 eV energy without entropy = -383.11370235 energy(sigma->0) = -383.08012561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4850073E-02 (-0.2975338E-04) number of electron 183.9999940 magnetization augmentation part 6.1462505 magnetization Broyden mixing: rms(total) = 0.48095E-02 rms(broyden)= 0.48021E-02 rms(prec ) = 0.54589E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4695 7.0022 3.3130 2.2154 2.2154 1.2085 1.2085 1.2051 1.2051 0.9251 0.9251 0.6190 0.6190 0.9980 0.7395 0.7395 0.4987 0.4987 0.3149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.87809268 -Hartree energ DENC = -21455.75547140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64115908 PAW double counting = 19014.82020472 -18870.37355928 entropy T*S EENTRO = 0.05026801 eigenvalues EBANDS = -2134.57058672 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06818732 eV energy without entropy = -383.11845532 energy(sigma->0) = -383.08494332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2461294E-02 (-0.3307859E-04) number of electron 183.9999940 magnetization augmentation part 6.1464857 magnetization Broyden mixing: rms(total) = 0.37100E-02 rms(broyden)= 0.36896E-02 rms(prec ) = 0.41210E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4791 7.2588 3.5372 2.3724 2.3724 1.3022 1.3022 1.1665 1.1665 0.9059 0.9059 1.0113 0.6192 0.6192 0.8048 0.8048 0.6402 0.4989 0.4989 0.3149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.87809268 -Hartree energ DENC = -21456.00128629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.63520158 PAW double counting = 19015.36600842 -18870.91846599 entropy T*S EENTRO = 0.05058166 eigenvalues EBANDS = -2134.32248626 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07064861 eV energy without entropy = -383.12123027 energy(sigma->0) = -383.08750916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1134586E-02 (-0.6630848E-05) number of electron 183.9999940 magnetization augmentation part 6.1464046 magnetization Broyden mixing: rms(total) = 0.27461E-02 rms(broyden)= 0.27430E-02 rms(prec ) = 0.30632E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4910 7.5616 3.9047 2.3898 2.3898 0.9946 0.9946 1.2433 1.2433 1.1601 1.1601 1.0588 0.6192 0.6192 0.8348 0.8348 0.8255 0.6736 0.4989 0.4989 0.3149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.87809268 -Hartree energ DENC = -21456.11612759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.63362460 PAW double counting = 19016.10189560 -18871.65433680 entropy T*S EENTRO = 0.05052932 eigenvalues EBANDS = -2134.20716660 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07178320 eV energy without entropy = -383.12231251 energy(sigma->0) = -383.08862630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.5583777E-03 (-0.2764224E-05) number of electron 183.9999940 magnetization augmentation part 6.1463476 magnetization Broyden mixing: rms(total) = 0.12496E-02 rms(broyden)= 0.12464E-02 rms(prec ) = 0.14161E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5609 7.8513 4.3945 2.5372 2.5372 1.5449 1.5449 1.2322 1.0529 1.0529 1.0316 1.0316 0.6191 0.6191 0.9570 0.9570 0.9188 0.9188 0.6655 0.4989 0.4989 0.3149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.87809268 -Hartree energ DENC = -21456.18218286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.63297007 PAW double counting = 19016.57907525 -18872.13173968 entropy T*S EENTRO = 0.05046900 eigenvalues EBANDS = -2134.14073163 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07234157 eV energy without entropy = -383.12281057 energy(sigma->0) = -383.08916457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.8324217E-03 (-0.7481967E-05) number of electron 183.9999940 magnetization augmentation part 6.1461076 magnetization Broyden mixing: rms(total) = 0.16754E-02 rms(broyden)= 0.16675E-02 rms(prec ) = 0.18503E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5579 7.9466 4.7786 2.6246 2.6246 1.8532 1.0425 1.0425 1.2225 1.2225 1.1286 1.1286 0.6191 0.6191 0.9361 0.9361 0.9815 0.3149 0.4988 0.4988 0.8024 0.8024 0.6499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.87809268 -Hartree energ DENC = -21456.27020145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.63287287 PAW double counting = 19015.47717251 -18871.03010004 entropy T*S EENTRO = 0.05034146 eigenvalues EBANDS = -2134.05305761 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07317400 eV energy without entropy = -383.12351545 energy(sigma->0) = -383.08995448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1862919E-03 (-0.8954085E-06) number of electron 183.9999940 magnetization augmentation part 6.1461485 magnetization Broyden mixing: rms(total) = 0.81881E-03 rms(broyden)= 0.81787E-03 rms(prec ) = 0.88251E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5540 8.1200 4.9051 2.6022 2.6022 1.6278 1.6278 1.0909 1.0909 1.1800 1.1800 1.2068 0.6191 0.6191 0.9004 0.9004 0.8440 0.8440 0.9047 0.9047 0.3149 0.4989 0.4989 0.6591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.87809268 -Hartree energ DENC = -21456.28783912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.63239795 PAW double counting = 19014.97950796 -18870.53250106 entropy T*S EENTRO = 0.05041135 eigenvalues EBANDS = -2134.03513564 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07336029 eV energy without entropy = -383.12377164 energy(sigma->0) = -383.09016407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.7863271E-04 (-0.2973019E-06) number of electron 183.9999940 magnetization augmentation part 6.1461868 magnetization Broyden mixing: rms(total) = 0.59970E-03 rms(broyden)= 0.59953E-03 rms(prec ) = 0.65805E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5797 8.3132 5.2242 2.6093 2.6093 1.9344 1.2331 1.2331 1.4436 1.4436 1.1593 1.1593 0.9541 0.9541 0.6191 0.6191 0.9256 0.9256 0.9888 0.3149 0.4988 0.4988 0.7987 0.7987 0.6532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.87809268 -Hartree energ DENC = -21456.30618881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.63237989 PAW double counting = 19014.99462874 -18870.54762328 entropy T*S EENTRO = 0.05040831 eigenvalues EBANDS = -2134.01684204 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07343892 eV energy without entropy = -383.12384723 energy(sigma->0) = -383.09024169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1064826E-03 (-0.3374950E-06) number of electron 183.9999940 magnetization augmentation part 6.1462159 magnetization Broyden mixing: rms(total) = 0.26851E-03 rms(broyden)= 0.26792E-03 rms(prec ) = 0.30828E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5889 8.4844 5.5017 2.8613 2.5022 1.7546 1.7546 1.2254 1.2254 1.2482 1.2482 1.0925 1.0925 0.6191 0.6191 0.9608 0.9608 1.0408 1.0408 0.3149 0.4988 0.4988 0.8304 0.8304 0.8610 0.6557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.87809268 -Hartree energ DENC = -21456.32455423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.63238135 PAW double counting = 19014.86035860 -18870.41337413 entropy T*S EENTRO = 0.05041349 eigenvalues EBANDS = -2133.99856876 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07354540 eV energy without entropy = -383.12395890 energy(sigma->0) = -383.09034990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5052967E-04 (-0.3133229E-06) number of electron 183.9999940 magnetization augmentation part 6.1462457 magnetization Broyden mixing: rms(total) = 0.40488E-03 rms(broyden)= 0.40336E-03 rms(prec ) = 0.45494E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6070 8.5999 5.7229 3.1070 2.4170 2.0279 2.0279 1.3082 1.3082 0.6191 0.6191 1.1764 1.1764 1.0829 1.0829 1.0144 1.0144 1.0526 1.0526 0.3149 0.4988 0.4988 0.9022 0.9022 0.7998 0.7998 0.6563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.87809268 -Hartree energ DENC = -21456.32735581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.63214705 PAW double counting = 19014.85472580 -18870.40769113 entropy T*S EENTRO = 0.05044431 eigenvalues EBANDS = -2133.99566444 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07359593 eV energy without entropy = -383.12404025 energy(sigma->0) = -383.09041070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.4359239E-04 (-0.1601940E-06) number of electron 183.9999940 magnetization augmentation part 6.1462501 magnetization Broyden mixing: rms(total) = 0.15099E-03 rms(broyden)= 0.15041E-03 rms(prec ) = 0.16850E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6313 8.6918 6.0265 3.4961 2.3727 2.3727 1.7150 1.7150 1.2796 1.2796 1.2683 1.2683 1.0244 1.0244 0.6191 0.6191 0.9555 0.9555 0.9957 0.9957 0.3149 0.4988 0.4988 0.9398 0.8136 0.8136 0.8325 0.6568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.87809268 -Hartree energ DENC = -21456.33415367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.63219259 PAW double counting = 19014.86461406 -18870.41754011 entropy T*S EENTRO = 0.05042500 eigenvalues EBANDS = -2133.98897566 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07363952 eV energy without entropy = -383.12406452 energy(sigma->0) = -383.09044786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2224359E-04 (-0.9360290E-07) number of electron 183.9999940 magnetization augmentation part 6.1462491 magnetization Broyden mixing: rms(total) = 0.77702E-04 rms(broyden)= 0.77320E-04 rms(prec ) = 0.88710E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6625 8.7485 6.2417 3.7739 2.4151 2.4151 1.9596 1.9596 1.4351 1.4351 1.1039 1.1039 1.2010 1.2010 0.6191 0.6191 0.9888 0.9888 0.9772 0.9772 1.0588 0.3149 0.4988 0.4988 0.8882 0.8882 0.7906 0.7906 0.6569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.87809268 -Hartree energ DENC = -21456.33824837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.63225237 PAW double counting = 19014.85673555 -18870.40966929 entropy T*S EENTRO = 0.05042357 eigenvalues EBANDS = -2133.98495387 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07366177 eV energy without entropy = -383.12408534 energy(sigma->0) = -383.09046963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1516075E-04 (-0.5239794E-07) number of electron 183.9999940 magnetization augmentation part 6.1462400 magnetization Broyden mixing: rms(total) = 0.48351E-04 rms(broyden)= 0.48249E-04 rms(prec ) = 0.56044E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6933 8.8091 6.6974 4.2794 2.7084 2.5011 1.6333 1.6333 1.6570 1.5743 1.5743 1.2446 1.2446 0.6191 0.6191 1.0345 1.0345 1.0094 1.0094 0.9986 0.9986 0.3149 0.4988 0.4988 0.9150 0.8629 0.8629 0.8072 0.8072 0.6569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.87809268 -Hartree energ DENC = -21456.34561703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.63238694 PAW double counting = 19014.92040734 -18870.47336370 entropy T*S EENTRO = 0.05042392 eigenvalues EBANDS = -2133.97771267 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07367693 eV energy without entropy = -383.12410085 energy(sigma->0) = -383.09048490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8627328E-05 (-0.3475472E-07) number of electron 183.9999940 magnetization augmentation part 6.1462400 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.87809268 -Hartree energ DENC = -21456.34831374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.63235174 PAW double counting = 19014.97924194 -18870.53219998 entropy T*S EENTRO = 0.05042367 eigenvalues EBANDS = -2133.97498747 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07368556 eV energy without entropy = -383.12410923 energy(sigma->0) = -383.09049345 -------------------------------------------------------------------------------------------------------- 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 -57.5735 2 -57.4115 3 -57.9558 4 -57.6391 5 -57.5485 6 -58.0322 7 -93.0577 8 -93.5110 9 -93.0388 10 -92.7380 11 -92.7436 12 -93.1847 13 -93.5863 14 -93.1304 15 -92.8083 16 -92.7724 17 -79.3528 18 -79.7049 19 -80.4208 20 -80.2393 21 -79.5588 22 -79.8144 23 -80.5070 24 -80.3117 25 -71.9647 26 -72.1695 27 -72.2949 28 -71.9180 29 -72.1428 30 -72.2827 31 -41.6931 32 -41.5977 33 -43.4006 34 -41.2043 35 -41.1602 36 -41.2705 37 -41.7523 38 -41.7874 39 -41.7201 40 -44.7508 41 -44.6885 42 -39.7278 43 -39.7156 44 -39.7027 45 -39.7707 46 -39.6859 47 -39.7536 48 -42.8846 49 -42.9050 50 -42.8245 51 -42.9884 52 -41.7672 53 -41.6938 54 -43.5390 55 -41.6633 56 -41.5909 57 -41.5254 58 -41.8267 59 -41.8547 60 -41.8027 61 -44.8203 62 -44.7522 63 -39.9245 64 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on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4910.88559 4461.83446 5727.14531 708.86892 -463.84195 1271.76328 Hartree 6855.81773 6601.92617 7998.60601 608.22558 -393.48706 1222.72094 E(xc) -724.07066 -724.53031 -724.28339 0.28393 -0.30014 0.08365 Local -13756.23530-13053.62247-15695.32348 -1309.89105 835.50818 -2496.69151 n-local -64.58828 -62.45829 -64.60277 -0.58999 -0.18827 -2.67539 augment 10.84603 10.17456 10.08213 -0.31826 1.44132 0.03183 Kinetic 2747.28299 2743.40585 2725.57281 -5.87826 21.34120 5.74713 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.2991570 -10.5072919 -10.0406403 0.7008710 0.4732826 0.9799179 in kB -1.2993938 -1.8705050 -1.7874318 0.1247689 0.0842536 0.1744447 external PRESSURE = -1.6524435 kB Pullay stress = 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-.368E-04 -.773E+02 0.579E+02 -.454E+02 0.829E+02 -.621E+02 0.469E+02 -.566E+01 0.416E+01 -.148E+01 -.112E-03 0.879E-04 -.431E-04 -.716E+02 0.124E+02 0.652E+02 0.767E+02 -.108E+02 -.700E+02 -.516E+01 -.153E+01 0.477E+01 0.333E-04 0.341E-04 -.587E-05 -.363E+02 0.841E+02 -.328E+02 0.383E+02 -.895E+02 0.371E+02 -.196E+01 0.539E+01 -.432E+01 0.110E-04 0.197E-05 0.424E-04 ----------------------------------------------------------------------------------------------- 0.379E+02 -.600E+02 -.314E+02 0.391E-12 -.853E-13 -.142E-13 -.380E+02 0.600E+02 0.314E+02 0.107E-02 -.420E-03 -.654E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.54243 10.52655 4.96412 0.022489 0.001873 -0.013342 8.10226 7.92342 4.23090 0.015863 -0.004715 0.018628 4.19633 9.10212 3.48293 0.007969 -0.002911 -0.001693 19.26497 12.78962 7.22463 0.099053 0.085923 0.047557 16.41483 11.64218 7.28191 -0.278857 0.570496 -0.412420 17.76463 15.53223 7.22441 -0.007459 -0.018727 0.004402 8.16171 9.78721 4.33750 -0.020694 0.005382 -0.027782 5.14238 10.69684 3.74907 -0.001454 -0.012088 -0.008333 10.90564 10.76921 5.47723 0.006358 0.054714 -0.020732 13.55620 9.47286 5.47506 0.115465 -0.349990 -0.028608 11.33257 8.43121 7.34828 0.090280 -0.096578 -0.095967 18.08562 11.51564 6.51734 0.410181 0.083223 -0.223727 19.19285 14.52284 6.55448 -0.043150 -0.023155 -0.048671 18.98460 8.45793 6.45247 0.089444 0.146045 0.091418 17.04559 6.42501 5.39623 -0.114880 0.256000 0.087574 16.87987 7.35028 8.31072 0.248139 0.049116 0.449113 8.53936 10.44940 2.86976 0.003440 -0.023620 0.010493 9.36091 10.19351 5.40076 -0.012392 -0.004490 0.007898 5.87734 11.21372 2.33485 0.014265 -0.002014 0.021207 4.08203 11.91824 4.15282 0.008541 0.010594 0.003103 18.00301 11.67845 4.86257 -0.050241 0.091581 0.203370 18.66824 10.02099 6.87173 0.072004 -0.183663 -0.023705 19.06140 14.30710 4.89594 0.011608 0.020292 0.011989 20.61925 15.35006 6.78846 0.034800 0.027004 0.003888 11.94922 9.51230 6.10157 -0.379777 -0.076768 0.144387 10.46254 9.18379 8.62458 -0.066101 0.052289 0.068707 14.16967 11.07126 5.53601 0.345938 0.850228 -0.151824 17.62895 7.42020 6.73168 -0.066459 -0.161042 -0.307677 17.94694 7.72655 9.62712 -0.197838 -0.059933 -0.211459 18.08959 5.17935 4.83742 0.111007 -0.125441 -0.055769 6.19520 9.95421 5.84107 -0.007030 -0.004826 0.008278 6.77850 11.54282 5.32664 0.002693 0.007444 -0.000335 7.77335 10.85077 2.40866 -0.008070 0.005066 -0.009298 7.94785 7.46374 5.21884 -0.001245 -0.003135 -0.004250 9.05414 7.54267 3.82969 -0.005598 -0.000197 0.003639 7.29931 7.58096 3.56090 -0.007216 0.001857 -0.005161 3.40085 9.22559 2.73202 0.000405 0.002523 0.000159 3.73029 8.74685 4.41565 -0.000166 0.004312 -0.001023 4.86877 8.30591 3.12851 -0.005600 0.003521 0.003172 5.32280 11.67468 1.68662 -0.019506 0.015555 -0.018358 3.23080 11.67192 4.54382 -0.018291 -0.012588 0.011561 11.39661 11.17035 4.12951 -0.009862 -0.004621 -0.000228 10.87136 11.94730 6.39294 0.006565 -0.013732 0.001195 14.30235 8.43850 6.27703 -0.053088 0.118763 -0.090623 13.64554 9.13287 4.03681 -0.040584 -0.156873 -0.216512 10.39189 7.44520 6.73958 0.009138 0.020658 0.007748 12.52050 7.74347 7.93252 -0.025811 0.020808 -0.013386 9.51456 9.51413 8.46076 -0.014252 -0.001293 -0.004554 10.94190 9.79181 9.28415 0.007851 0.009641 0.016578 14.91961 11.37514 4.89299 -0.481570 -0.275287 0.140133 14.35688 11.52583 6.44010 -0.612710 -0.189942 -0.530364 19.13819 12.82051 8.32178 0.008987 -0.007278 -0.040077 20.28538 12.41492 7.03950 0.082117 0.015014 -0.003933 18.37889 12.52699 4.53538 -0.065194 -0.104714 0.056146 16.37925 11.44111 8.33896 0.177378 -0.014646 0.802434 15.78376 10.88816 6.80203 0.362339 -0.188402 0.153698 15.93947 12.63438 7.08433 0.291437 -0.367310 0.159638 17.74165 16.54045 6.78343 0.002968 0.007217 -0.003622 17.82599 15.64241 8.31853 -0.000760 0.004359 0.001831 16.80207 15.04896 6.99632 0.013979 0.009500 0.004237 19.30344 15.05568 4.32704 -0.006427 -0.022035 0.011698 20.63075 16.05096 7.45759 0.001631 0.004876 0.000122 19.33359 8.36025 5.00232 -0.013141 -0.003454 -0.005537 20.16298 8.05410 7.27580 -0.015987 0.014821 -0.020192 15.78766 5.79352 5.89090 0.027675 -0.000937 0.002316 16.79528 7.29087 4.20409 0.020671 -0.040070 0.058240 15.77333 8.33852 8.41951 -0.055691 0.038470 0.017640 16.37129 5.96231 8.49991 -0.018687 -0.021123 -0.017039 18.14077 8.69943 9.85260 0.008294 -0.027220 -0.004957 18.75616 7.14271 9.82492 0.002423 0.017280 -0.004477 18.82924 5.40034 4.17508 -0.004603 0.004803 -0.011447 18.37721 4.42467 5.45572 -0.003002 -0.026427 0.002888 ----------------------------------------------------------------------------------- total drift: -0.059499 -0.013287 -0.009945 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.0736855562 eV energy without entropy= -383.1241092287 energy(sigma->0) = -383.09049345 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.672 1.496 0.013 2.182 5 0.677 1.526 0.018 2.220 6 0.671 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.318 1.948 9 0.677 0.961 0.266 1.905 10 0.681 1.000 0.249 1.929 11 0.679 0.982 0.236 1.897 12 0.667 0.968 0.340 1.975 13 0.672 0.959 0.318 1.949 14 0.674 0.965 0.274 1.913 15 0.679 0.980 0.236 1.894 16 0.680 0.979 0.236 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.241 2.954 0.010 4.205 20 1.245 2.945 0.010 4.200 21 1.244 2.943 0.010 4.197 22 1.234 2.978 0.005 4.216 23 1.242 2.952 0.010 4.203 24 1.245 2.945 0.010 4.200 25 0.974 2.200 0.006 3.180 26 0.963 2.238 0.014 3.216 27 0.970 2.226 0.014 3.210 28 0.974 2.198 0.006 3.179 29 0.961 2.234 0.014 3.209 30 0.964 2.237 0.014 3.215 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.150 0.001 0.000 0.151 45 0.153 0.001 0.000 0.154 46 0.152 0.001 0.000 0.152 47 0.151 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 0.156 0.004 0.000 0.160 51 0.159 0.004 0.000 0.163 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.161 54 0.147 0.006 0.000 0.153 55 0.166 0.002 0.000 0.169 56 0.162 0.003 0.000 0.165 57 0.159 0.002 0.000 0.161 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.151 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.11 55.82 3.05 91.97 total amount of memory used by VASP MPI-rank0 563027. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7995. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 724.389 User time (sec): 642.754 System time (sec): 81.635 Elapsed time (sec): 725.376 Maximum memory used (kb): 1303652. Average memory used (kb): N/A Minor page faults: 404378 Major page faults: 0 Voluntary context switches: 13772