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 03:12:42 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 0.283- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.140 0.455 0.233- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.643 0.640 0.481- 53 1.10 52 1.10 13 1.86 12 1.86 5 0.548 0.583 0.488- 56 1.09 55 1.10 57 1.11 12 1.85 6 0.592 0.777 0.481- 60 1.10 58 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 0.172 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.364 0.539 0.365- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.452 0.473 0.364- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.378 0.421 0.490- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.604 0.576 0.435- 22 1.64 21 1.66 5 1.85 4 1.86 13 0.640 0.726 0.436- 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 1.64 28 1.73 15 0.568 0.322 0.359- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.563 0.368 0.554- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.285 0.522 0.192- 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 0.599 0.584 0.325- 54 0.98 12 1.66 22 0.622 0.501 0.458- 14 1.64 12 1.64 23 0.635 0.715 0.326- 61 0.97 13 1.68 24 0.687 0.768 0.452- 62 0.97 13 1.67 25 0.398 0.475 0.407- 10 1.74 9 1.75 11 1.76 26 0.349 0.459 0.576- 48 1.02 49 1.02 11 1.72 27 0.470 0.555 0.364- 51 1.02 50 1.02 10 1.73 28 0.587 0.371 0.448- 14 1.73 15 1.76 16 1.76 29 0.598 0.386 0.641- 69 1.02 70 1.02 16 1.72 30 0.603 0.259 0.322- 71 1.02 72 1.02 15 1.73 31 0.207 0.498 0.390- 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 0.256- 2 1.10 36 0.244 0.379 0.238- 2 1.10 37 0.114 0.461 0.183- 3 1.10 38 0.125 0.437 0.295- 3 1.10 39 0.163 0.415 0.209- 3 1.10 40 0.178 0.584 0.113- 19 0.97 41 0.108 0.583 0.303- 20 0.97 42 0.380 0.558 0.276- 9 1.49 43 0.363 0.597 0.427- 9 1.49 44 0.477 0.423 0.418- 10 1.50 45 0.455 0.455 0.267- 10 1.49 46 0.347 0.372 0.450- 11 1.49 47 0.418 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 0.496 0.568 0.325- 27 1.02 51 0.474 0.577 0.425- 27 1.02 52 0.638 0.641 0.554- 4 1.10 53 0.677 0.621 0.469- 4 1.10 54 0.612 0.626 0.302- 21 0.98 55 0.547 0.573 0.560- 5 1.10 56 0.530 0.543 0.457- 5 1.09 57 0.532 0.631 0.473- 5 1.11 58 0.591 0.827 0.452- 6 1.10 59 0.594 0.782 0.554- 6 1.10 60 0.560 0.753 0.466- 6 1.10 61 0.643 0.753 0.288- 23 0.97 62 0.687 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 0.392- 15 1.49 66 0.560 0.365 0.280- 15 1.49 67 0.526 0.417 0.561- 16 1.49 68 0.545 0.298 0.566- 16 1.49 69 0.604 0.435 0.656- 29 1.02 70 0.625 0.357 0.655- 29 1.02 71 0.627 0.270 0.278- 30 1.02 72 0.612 0.221 0.363- 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) 0.218342880 0.526300770 0.331287270 0.270327840 0.396110420 0.282519550 0.140126020 0.455061240 0.232574180 0.642890360 0.640096960 0.481307470 0.548410390 0.582943710 0.488233390 0.591917870 0.776618560 0.481250610 0.272271590 0.489305760 0.289493260 0.171668990 0.534786720 0.250321610 0.363622490 0.538607410 0.365367650 0.451560360 0.473227600 0.363739820 0.377898780 0.421097200 0.490394250 0.603957060 0.576400930 0.434820940 0.639580340 0.726407100 0.436371900 0.632713230 0.422858860 0.429811420 0.567819940 0.321543690 0.359360630 0.562622210 0.367507020 0.554377150 0.284848890 0.522231200 0.191580890 0.312122680 0.509765990 0.360411300 0.196150810 0.560765460 0.156095670 0.136298330 0.595831350 0.277384860 0.599408330 0.584291370 0.325091740 0.622391000 0.500870030 0.457647640 0.635152230 0.715371260 0.325971360 0.687119160 0.767752380 0.452074700 0.397842460 0.475117620 0.407252620 0.348869840 0.459145510 0.575709560 0.469819510 0.555217950 0.364414950 0.587347280 0.370925360 0.448120040 0.598025940 0.386333060 0.641056900 0.602731840 0.258798300 0.321861780 0.206745440 0.497676430 0.389766250 0.226224310 0.577124180 0.355451990 0.259360070 0.542503730 0.160882590 0.265163280 0.373080900 0.348329270 0.302043650 0.377057240 0.255760450 0.243555060 0.379037840 0.237811970 0.113611260 0.461265990 0.182529290 0.124585600 0.437347360 0.294773030 0.162523230 0.415235310 0.208986240 0.177618460 0.583743350 0.112802610 0.107904150 0.583438700 0.303411840 0.380054660 0.558436470 0.275609040 0.362674260 0.597324870 0.426658570 0.476926560 0.422842110 0.418081390 0.454793600 0.454860820 0.267413340 0.346589530 0.372087390 0.449794220 0.417605890 0.387147760 0.529160320 0.317305170 0.475695050 0.564423290 0.364950470 0.489641790 0.619477040 0.496353220 0.567614360 0.325257710 0.474227890 0.576735410 0.425272480 0.637798000 0.641001460 0.554140610 0.676794660 0.621223110 0.469012050 0.612137290 0.626106450 0.302144740 0.547311470 0.573343120 0.560237690 0.529523960 0.542584890 0.456514610 0.531911850 0.631130990 0.473231530 0.591166350 0.827037400 0.451816990 0.593957020 0.782191170 0.554183410 0.559824180 0.752544090 0.466059240 0.643186400 0.752760920 0.288037150 0.687449890 0.802677900 0.496776060 0.644189420 0.418085380 0.333146600 0.671905900 0.402786170 0.484728810 0.526077960 0.289725130 0.392374800 0.559632490 0.364534910 0.280047370 0.525547360 0.417003610 0.561368770 0.545468380 0.298109530 0.566269140 0.604405350 0.434918510 0.656466380 0.624981340 0.357188940 0.654651030 0.627410280 0.270048660 0.277818250 0.612323860 0.221112760 0.363224830 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) 0.21834288 0.52630077 0.33128727 0.27032784 0.39611042 0.28251955 0.14012602 0.45506124 0.23257418 0.64289036 0.64009696 0.48130747 0.54841039 0.58294371 0.48823339 0.59191787 0.77661856 0.48125061 0.27227159 0.48930576 0.28949326 0.17166899 0.53478672 0.25032161 0.36362249 0.53860741 0.36536765 0.45156036 0.47322760 0.36373982 0.37789878 0.42109720 0.49039425 0.60395706 0.57640093 0.43482094 0.63958034 0.72640710 0.43637190 0.63271323 0.42285886 0.42981142 0.56781994 0.32154369 0.35936063 0.56262221 0.36750702 0.55437715 0.28484889 0.52223120 0.19158089 0.31212268 0.50976599 0.36041130 0.19615081 0.56076546 0.15609567 0.13629833 0.59583135 0.27738486 0.59940833 0.58429137 0.32509174 0.62239100 0.50087003 0.45764764 0.63515223 0.71537126 0.32597136 0.68711916 0.76775238 0.45207470 0.39784246 0.47511762 0.40725262 0.34886984 0.45914551 0.57570956 0.46981951 0.55521795 0.36441495 0.58734728 0.37092536 0.44812004 0.59802594 0.38633306 0.64105690 0.60273184 0.25879830 0.32186178 0.20674544 0.49767643 0.38976625 0.22622431 0.57712418 0.35545199 0.25936007 0.54250373 0.16088259 0.26516328 0.37308090 0.34832927 0.30204365 0.37705724 0.25576045 0.24355506 0.37903784 0.23781197 0.11361126 0.46126599 0.18252929 0.12458560 0.43734736 0.29477303 0.16252323 0.41523531 0.20898624 0.17761846 0.58374335 0.11280261 0.10790415 0.58343870 0.30341184 0.38005466 0.55843647 0.27560904 0.36267426 0.59732487 0.42665857 0.47692656 0.42284211 0.41808139 0.45479360 0.45486082 0.26741334 0.34658953 0.37208739 0.44979422 0.41760589 0.38714776 0.52916032 0.31730517 0.47569505 0.56442329 0.36495047 0.48964179 0.61947704 0.49635322 0.56761436 0.32525771 0.47422789 0.57673541 0.42527248 0.63779800 0.64100146 0.55414061 0.67679466 0.62122311 0.46901205 0.61213729 0.62610645 0.30214474 0.54731147 0.57334312 0.56023769 0.52952396 0.54258489 0.45651461 0.53191185 0.63113099 0.47323153 0.59116635 0.82703740 0.45181699 0.59395702 0.78219117 0.55418341 0.55982418 0.75254409 0.46605924 0.64318640 0.75276092 0.28803715 0.68744989 0.80267790 0.49677606 0.64418942 0.41808538 0.33314660 0.67190590 0.40278617 0.48472881 0.52607796 0.28972513 0.39237480 0.55963249 0.36453491 0.28004737 0.52554736 0.41700361 0.56136877 0.54546838 0.29810953 0.56626914 0.60440535 0.43491851 0.65646638 0.62498134 0.35718894 0.65465103 0.62741028 0.27004866 0.27781825 0.61232386 0.22111276 0.36322483 position of ions in cartesian coordinates (Angst): 6.55028640 10.52601540 4.96930905 8.10983520 7.92220840 4.23779325 4.20378060 9.10122480 3.48861270 19.28671080 12.80193920 7.21961205 16.45231170 11.65887420 7.32350085 17.75753610 15.53237120 7.21875915 8.16814770 9.78611520 4.34239890 5.15006970 10.69573440 3.75482415 10.90867470 10.77214820 5.48051475 13.54681080 9.46455200 5.45609730 11.33696340 8.42194400 7.35591375 18.11871180 11.52801860 6.52231410 19.18741020 14.52814200 6.54557850 18.98139690 8.45717720 6.44717130 17.03459820 6.43087380 5.39040945 16.87866630 7.35014040 8.31565725 8.54546670 10.44462400 2.87371335 9.36368040 10.19531980 5.40616950 5.88452430 11.21530920 2.34143505 4.08894990 11.91662700 4.16077290 17.98224990 11.68582740 4.87637610 18.67173000 10.01740060 6.86471460 19.05456690 14.30742520 4.88957040 20.61357480 15.35504760 6.78112050 11.93527380 9.50235240 6.10878930 10.46609520 9.18291020 8.63564340 14.09458530 11.10435900 5.46622425 17.62041840 7.41850720 6.72180060 17.94077820 7.72666120 9.61585350 18.08195520 5.17596600 4.82792670 6.20236320 9.95352860 5.84649375 6.78672930 11.54248360 5.33177985 7.78080210 10.85007460 2.41323885 7.95489840 7.46161800 5.22493905 9.06130950 7.54114480 3.83640675 7.30665180 7.58075680 3.56717955 3.40833780 9.22531980 2.73793935 3.73756800 8.74694720 4.42159545 4.87569690 8.30470620 3.13479360 5.32855380 11.67486700 1.69203915 3.23712450 11.66877400 4.55117760 11.40163980 11.16872940 4.13413560 10.88022780 11.94649740 6.39987855 14.30779680 8.45684220 6.27122085 13.64380800 9.09721640 4.01120010 10.39768590 7.44174780 6.74691330 12.52817670 7.74295520 7.93740480 9.51915510 9.51390100 8.46634935 10.94851410 9.79283580 9.29215560 14.89059660 11.35228720 4.87886565 14.22683670 11.53470820 6.37908720 19.13394000 12.82002920 8.31210915 20.30383980 12.42446220 7.03518075 18.36411870 12.52212900 4.53217110 16.41934410 11.46686240 8.40356535 15.88571880 10.85169780 6.84771915 15.95735550 12.62261980 7.09847295 17.73499050 16.54074800 6.77725485 17.81871060 15.64382340 8.31275115 16.79472540 15.05088180 6.99088860 19.29559200 15.05521840 4.32055725 20.62349670 16.05355800 7.45164090 19.32568260 8.36170760 4.99719900 20.15717700 8.05572340 7.27093215 15.78233880 5.79450260 5.88562200 16.78897470 7.29069820 4.20071055 15.76642080 8.34007220 8.42053155 16.36405140 5.96219060 8.49403710 18.13216050 8.69837020 9.84699570 18.74944020 7.14377880 9.81976545 18.82230840 5.40097320 4.16727375 18.36971580 4.42225520 5.44837245 -------------------------------------------------------------------------------------------------------- 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 563034. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8002. 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 2402 Maximum index for augmentation-charges 1424 (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) : 0.1451318E+04 (-0.4423730E+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 = 15085.68295125 -Hartree energ DENC = -20600.93529281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.37638376 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02337104 eigenvalues EBANDS = -1103.63237671 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1451.31824664 eV energy without entropy = 1451.34161768 energy(sigma->0) = 1451.32603698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223206E+04 (-0.1147039E+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 = 15085.68295125 -Hartree energ DENC = -20600.93529281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.37638376 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05065103 eigenvalues EBANDS = -2326.91278232 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 228.11186311 eV energy without entropy = 228.06121208 energy(sigma->0) = 228.09497943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5895152E+03 (-0.5860430E+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 = 15085.68295125 -Hartree energ DENC = -20600.93529281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.37638376 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02852282 eigenvalues EBANDS = -2916.40584998 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.40333277 eV energy without entropy = -361.43185559 energy(sigma->0) = -361.41284038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7154985E+02 (-0.7128406E+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 = 15085.68295125 -Hartree energ DENC = -20600.93529281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.37638376 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03877987 eigenvalues EBANDS = -2987.96595656 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.95318230 eV energy without entropy = -432.99196216 energy(sigma->0) = -432.96610892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1619034E+01 (-0.1616382E+01) number of electron 183.9999972 magnetization augmentation part 8.2790418 magnetization Broyden mixing: rms(total) = 0.42637E+01 rms(broyden)= 0.42613E+01 rms(prec ) = 0.44232E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15085.68295125 -Hartree energ DENC = -20600.93529281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.37638376 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03923389 eigenvalues EBANDS = -2989.58544420 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.57221592 eV energy without entropy = -434.61144980 energy(sigma->0) = -434.58529388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4578449E+02 (-0.1474168E+02) number of electron 183.9999971 magnetization augmentation part 6.3866222 magnetization Broyden mixing: rms(total) = 0.20815E+01 rms(broyden)= 0.20807E+01 rms(prec ) = 0.21197E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1529 1.1529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15085.68295125 -Hartree energ DENC = -21028.85049780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.59551226 PAW double counting = 10137.59391707 -9992.10224360 entropy T*S EENTRO = 0.04002868 eigenvalues EBANDS = -2535.98910376 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.78773029 eV energy without entropy = -388.82775897 energy(sigma->0) = -388.80107318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3454972E+01 (-0.1305403E+01) number of electron 183.9999971 magnetization augmentation part 6.0982691 magnetization Broyden mixing: rms(total) = 0.10391E+01 rms(broyden)= 0.10388E+01 rms(prec ) = 0.10640E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2897 1.2897 1.2897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15085.68295125 -Hartree energ DENC = -21171.89978520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.76501589 PAW double counting = 15060.43449981 -14915.67090622 entropy T*S EENTRO = 0.02340087 eigenvalues EBANDS = -2396.90964043 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.33275843 eV energy without entropy = -385.35615930 energy(sigma->0) = -385.34055872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1461946E+01 (-0.1858880E+00) number of electron 183.9999970 magnetization augmentation part 6.1908093 magnetization Broyden mixing: rms(total) = 0.43354E+00 rms(broyden)= 0.43347E+00 rms(prec ) = 0.45383E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4585 2.2378 1.0689 1.0689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15085.68295125 -Hartree energ DENC = -21246.13716750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.74705230 PAW double counting = 17303.52402950 -17158.97627297 entropy T*S EENTRO = 0.05585077 eigenvalues EBANDS = -2325.00896137 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.87081243 eV energy without entropy = -383.92666320 energy(sigma->0) = -383.88942936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5110977E+00 (-0.1849388E+00) number of electron 183.9999970 magnetization augmentation part 6.1688204 magnetization Broyden mixing: rms(total) = 0.12051E+00 rms(broyden)= 0.12032E+00 rms(prec ) = 0.14035E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3126 2.3363 1.0721 1.0721 0.7698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15085.68295125 -Hartree energ DENC = -21327.92727655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.73209137 PAW double counting = 18928.97927802 -18784.72382966 entropy T*S EENTRO = 0.02808701 eigenvalues EBANDS = -2246.37272175 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35971471 eV energy without entropy = -383.38780172 energy(sigma->0) = -383.36907705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7854934E-01 (-0.1905123E-01) number of electron 183.9999970 magnetization augmentation part 6.1568731 magnetization Broyden mixing: rms(total) = 0.95923E-01 rms(broyden)= 0.95851E-01 rms(prec ) = 0.11204E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1892 2.3016 1.1419 0.9274 0.7876 0.7876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15085.68295125 -Hartree energ DENC = -21349.21023700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.40603037 PAW double counting = 19081.52976921 -18937.26933745 entropy T*S EENTRO = 0.03056316 eigenvalues EBANDS = -2225.69261051 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28116537 eV energy without entropy = -383.31172853 energy(sigma->0) = -383.29135309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2390205E-01 (-0.1395207E-01) number of electron 183.9999971 magnetization augmentation part 6.1519890 magnetization Broyden mixing: rms(total) = 0.78054E-01 rms(broyden)= 0.77930E-01 rms(prec ) = 0.94591E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1892 2.2240 1.4377 1.0943 1.0943 0.8625 0.4221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15085.68295125 -Hartree energ DENC = -21358.19942499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53406500 PAW double counting = 19064.18832030 -18919.88826283 entropy T*S EENTRO = 0.03843588 eigenvalues EBANDS = -2216.85505353 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25726332 eV energy without entropy = -383.29569920 energy(sigma->0) = -383.27007528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3680638E-01 (-0.8009508E-02) number of electron 183.9999970 magnetization augmentation part 6.1539896 magnetization Broyden mixing: rms(total) = 0.46912E-01 rms(broyden)= 0.46813E-01 rms(prec ) = 0.61083E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2212 2.1113 2.1113 1.0566 1.0566 0.9128 0.9128 0.3870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15085.68295125 -Hartree energ DENC = -21373.66924191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.76885874 PAW double counting = 19047.34221357 -18902.98308900 entropy T*S EENTRO = 0.04744869 eigenvalues EBANDS = -2201.65130388 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22045694 eV energy without entropy = -383.26790563 energy(sigma->0) = -383.23627317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1569828E-01 (-0.1724367E-02) number of electron 183.9999970 magnetization augmentation part 6.1505182 magnetization Broyden mixing: rms(total) = 0.45196E-01 rms(broyden)= 0.45155E-01 rms(prec ) = 0.55791E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2284 2.2646 2.2646 1.0010 1.0010 1.0867 1.0867 0.7430 0.3796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15085.68295125 -Hartree energ DENC = -21389.50493181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05234712 PAW double counting = 19044.90547532 -18900.51546172 entropy T*S EENTRO = 0.05036586 eigenvalues EBANDS = -2186.11721028 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20475866 eV energy without entropy = -383.25512452 energy(sigma->0) = -383.22154728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1822304E-02 (-0.2848906E-02) number of electron 183.9999970 magnetization augmentation part 6.1491117 magnetization Broyden mixing: rms(total) = 0.43789E-01 rms(broyden)= 0.43653E-01 rms(prec ) = 0.54923E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2331 2.5288 2.5288 0.9700 0.9700 1.1539 1.1539 0.9424 0.4567 0.3931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15085.68295125 -Hartree energ DENC = -21399.41320213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18871282 PAW double counting = 19030.83877872 -18886.43157498 entropy T*S EENTRO = 0.05429942 eigenvalues EBANDS = -2176.36460706 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20293635 eV energy without entropy = -383.25723577 energy(sigma->0) = -383.22103616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.8210923E-03 (-0.2090647E-02) number of electron 183.9999970 magnetization augmentation part 6.1470067 magnetization Broyden mixing: rms(total) = 0.51977E-01 rms(broyden)= 0.51784E-01 rms(prec ) = 0.59510E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1703 2.6556 2.6556 0.9713 0.9713 1.1360 1.1360 0.9380 0.6275 0.3826 0.2296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15085.68295125 -Hartree energ DENC = -21410.19317749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33766856 PAW double counting = 19022.87399314 -18878.44819467 entropy T*S EENTRO = 0.04913693 eigenvalues EBANDS = -2165.74619858 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20211526 eV energy without entropy = -383.25125220 energy(sigma->0) = -383.21849424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.9609159E-03 (-0.5917750E-03) number of electron 183.9999970 magnetization augmentation part 6.1469481 magnetization Broyden mixing: rms(total) = 0.41578E-01 rms(broyden)= 0.41528E-01 rms(prec ) = 0.48121E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1757 2.8997 2.6217 1.0373 1.0373 1.1840 1.1840 0.9520 0.9520 0.3801 0.3422 0.3422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15085.68295125 -Hartree energ DENC = -21414.88063027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39855425 PAW double counting = 19018.79840235 -18874.36428746 entropy T*S EENTRO = 0.05074403 eigenvalues EBANDS = -2161.12859410 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20115435 eV energy without entropy = -383.25189838 energy(sigma->0) = -383.21806902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6505251E-02 (-0.2470009E-02) number of electron 183.9999970 magnetization augmentation part 6.1470250 magnetization Broyden mixing: rms(total) = 0.21486E-01 rms(broyden)= 0.21320E-01 rms(prec ) = 0.25664E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2248 3.6245 2.5184 1.0245 1.0245 1.2883 1.1939 1.1939 0.9017 0.9017 0.3834 0.3213 0.3213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15085.68295125 -Hartree energ DENC = -21423.10588969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47656858 PAW double counting = 19008.74138782 -18864.30069461 entropy T*S EENTRO = 0.05055857 eigenvalues EBANDS = -2152.99424712 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20765960 eV energy without entropy = -383.25821817 energy(sigma->0) = -383.22451245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7308710E-02 (-0.3441675E-03) number of electron 183.9999970 magnetization augmentation part 6.1464032 magnetization Broyden mixing: rms(total) = 0.16137E-01 rms(broyden)= 0.16125E-01 rms(prec ) = 0.18829E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1979 3.6749 2.4876 1.1362 1.1362 1.1782 1.1782 1.1437 0.8792 0.8792 0.8488 0.3840 0.3233 0.3233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15085.68295125 -Hartree energ DENC = -21430.50281634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53627441 PAW double counting = 18995.49241512 -18851.04534633 entropy T*S EENTRO = 0.05042443 eigenvalues EBANDS = -2145.67057644 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21496831 eV energy without entropy = -383.26539274 energy(sigma->0) = -383.23177645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5207023E-02 (-0.2341355E-03) number of electron 183.9999970 magnetization augmentation part 6.1462378 magnetization Broyden mixing: rms(total) = 0.82595E-02 rms(broyden)= 0.82158E-02 rms(prec ) = 0.11186E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2577 4.1240 2.4177 1.7526 1.3037 1.3037 0.8987 0.8987 1.0951 1.0951 0.8421 0.8421 0.3845 0.3251 0.3251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15085.68295125 -Hartree energ DENC = -21432.60364966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54779719 PAW double counting = 18996.79787191 -18852.35111147 entropy T*S EENTRO = 0.05042344 eigenvalues EBANDS = -2143.58616359 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22017533 eV energy without entropy = -383.27059877 energy(sigma->0) = -383.23698314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9775731E-02 (-0.9484594E-04) number of electron 183.9999970 magnetization augmentation part 6.1459192 magnetization Broyden mixing: rms(total) = 0.47665E-02 rms(broyden)= 0.47602E-02 rms(prec ) = 0.65797E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3937 5.5873 2.6519 2.4423 1.1943 1.1943 1.2000 1.0208 1.0208 0.9721 0.9721 0.8073 0.8073 0.3844 0.3250 0.3250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15085.68295125 -Hartree energ DENC = -21437.56348250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56936374 PAW double counting = 18996.65695354 -18852.20916002 entropy T*S EENTRO = 0.05064773 eigenvalues EBANDS = -2138.65893041 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22995106 eV energy without entropy = -383.28059880 energy(sigma->0) = -383.24683364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7280960E-02 (-0.8648334E-04) number of electron 183.9999970 magnetization augmentation part 6.1459037 magnetization Broyden mixing: rms(total) = 0.45791E-02 rms(broyden)= 0.45741E-02 rms(prec ) = 0.52913E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4551 6.3790 2.8056 2.3526 1.4421 1.4421 1.2994 0.9014 0.9014 1.0702 1.0702 0.8830 0.8830 0.8169 0.3844 0.3249 0.3249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15085.68295125 -Hartree energ DENC = -21441.26369637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.57806689 PAW double counting = 18992.82569028 -18848.37619450 entropy T*S EENTRO = 0.05090918 eigenvalues EBANDS = -2134.97666436 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23723202 eV energy without entropy = -383.28814121 energy(sigma->0) = -383.25420175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4902996E-02 (-0.7275181E-04) number of electron 183.9999970 magnetization augmentation part 6.1462518 magnetization Broyden mixing: rms(total) = 0.79937E-02 rms(broyden)= 0.79747E-02 rms(prec ) = 0.89217E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4251 6.4239 2.8370 2.4497 1.5231 1.5231 0.9917 0.9917 1.0833 1.0833 1.0505 0.8339 0.8339 0.7839 0.7839 0.3844 0.3250 0.3250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15085.68295125 -Hartree energ DENC = -21442.21857636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.57248120 PAW double counting = 18992.26027665 -18847.81003947 entropy T*S EENTRO = 0.05098426 eigenvalues EBANDS = -2134.02191816 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24213502 eV energy without entropy = -383.29311928 energy(sigma->0) = -383.25912977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1856786E-02 (-0.1440059E-04) number of electron 183.9999970 magnetization augmentation part 6.1458305 magnetization Broyden mixing: rms(total) = 0.49043E-02 rms(broyden)= 0.49030E-02 rms(prec ) = 0.54979E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5048 7.1365 3.2194 2.3017 2.0704 1.1993 1.1993 1.3028 1.3028 1.0417 1.0417 0.8693 0.8693 0.8612 0.8181 0.8181 0.3844 0.3249 0.3249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15085.68295125 -Hartree energ DENC = -21442.51383465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.57346104 PAW double counting = 18995.61794975 -18851.16889915 entropy T*S EENTRO = 0.05083523 eigenvalues EBANDS = -2133.72816087 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24399180 eV energy without entropy = -383.29482704 energy(sigma->0) = -383.26093688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3196080E-02 (-0.3319739E-04) number of electron 183.9999970 magnetization augmentation part 6.1456884 magnetization Broyden mixing: rms(total) = 0.23620E-02 rms(broyden)= 0.23292E-02 rms(prec ) = 0.26464E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5510 7.5608 3.8192 2.4130 2.4130 1.2640 1.2640 1.0764 1.0764 1.2248 0.9101 0.9101 1.0358 1.0358 0.8229 0.8042 0.8042 0.3844 0.3249 0.3249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15085.68295125 -Hartree energ DENC = -21442.93892057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56655171 PAW double counting = 18998.04612812 -18853.59676435 entropy T*S EENTRO = 0.05066624 eigenvalues EBANDS = -2133.29950587 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24718788 eV energy without entropy = -383.29785412 energy(sigma->0) = -383.26407663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1243157E-02 (-0.7474074E-05) number of electron 183.9999970 magnetization augmentation part 6.1456240 magnetization Broyden mixing: rms(total) = 0.26155E-02 rms(broyden)= 0.26128E-02 rms(prec ) = 0.28802E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5310 7.5734 4.0011 2.3257 2.3257 1.3991 1.3991 1.2187 1.2187 0.9828 0.9828 0.9985 0.9985 0.8276 0.8276 0.8915 0.8915 0.7231 0.3844 0.3249 0.3249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15085.68295125 -Hartree energ DENC = -21443.04462761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56396514 PAW double counting = 18998.85570784 -18854.40622797 entropy T*S EENTRO = 0.05070843 eigenvalues EBANDS = -2133.19261371 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24843104 eV energy without entropy = -383.29913947 energy(sigma->0) = -383.26533385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.4173077E-03 (-0.1827023E-05) number of electron 183.9999970 magnetization augmentation part 6.1456969 magnetization Broyden mixing: rms(total) = 0.11410E-02 rms(broyden)= 0.11389E-02 rms(prec ) = 0.12847E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6079 8.0401 4.6443 2.5681 2.5681 1.6022 1.6022 1.0460 1.0460 1.1587 1.1587 0.9764 0.9764 1.0574 0.8629 0.8629 0.8700 0.8700 0.8222 0.3844 0.3249 0.3249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15085.68295125 -Hartree energ DENC = -21443.06240199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56266964 PAW double counting = 18998.77477766 -18854.32534287 entropy T*S EENTRO = 0.05075030 eigenvalues EBANDS = -2133.17395794 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24884835 eV energy without entropy = -383.29959864 energy(sigma->0) = -383.26576511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.6721657E-03 (-0.3951778E-05) number of electron 183.9999970 magnetization augmentation part 6.1457802 magnetization Broyden mixing: rms(total) = 0.53758E-03 rms(broyden)= 0.53567E-03 rms(prec ) = 0.61417E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6093 8.2181 5.0758 2.5195 2.5195 1.8888 1.4992 1.0606 1.0606 1.2895 1.0089 1.0089 1.0816 1.0816 0.8546 0.8546 0.9436 0.8285 0.8285 0.7474 0.3844 0.3249 0.3249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15085.68295125 -Hartree energ DENC = -21443.09042991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56102712 PAW double counting = 18998.66084748 -18854.21118242 entropy T*S EENTRO = 0.05074342 eigenvalues EBANDS = -2133.14518305 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24952051 eV energy without entropy = -383.30026393 energy(sigma->0) = -383.26643499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1360559E-03 (-0.4068560E-06) number of electron 183.9999970 magnetization augmentation part 6.1457534 magnetization Broyden mixing: rms(total) = 0.36975E-03 rms(broyden)= 0.36828E-03 rms(prec ) = 0.41761E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6297 8.2675 5.2795 2.7365 2.7365 2.2175 1.3134 1.3134 1.0628 1.0628 1.1238 1.1238 0.9307 0.9307 1.0721 1.0721 0.9357 0.8616 0.8616 0.7737 0.7737 0.3844 0.3249 0.3249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15085.68295125 -Hartree energ DENC = -21443.11496629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56140208 PAW double counting = 18998.95013303 -18854.50063862 entropy T*S EENTRO = 0.05075107 eigenvalues EBANDS = -2133.12099469 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24965657 eV energy without entropy = -383.30040764 energy(sigma->0) = -383.26657359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1309153E-03 (-0.3490996E-06) number of electron 183.9999970 magnetization augmentation part 6.1457392 magnetization Broyden mixing: rms(total) = 0.32861E-03 rms(broyden)= 0.32800E-03 rms(prec ) = 0.36178E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6528 8.4762 5.6871 3.0480 2.5269 1.8385 1.8385 1.4032 1.4032 1.0645 1.0645 1.1294 1.1294 0.9637 0.9637 1.0660 0.8503 0.8503 0.8634 0.8434 0.8115 0.8115 0.3844 0.3249 0.3249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15085.68295125 -Hartree energ DENC = -21443.13254245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56150744 PAW double counting = 18998.70782124 -18854.25835592 entropy T*S EENTRO = 0.05074414 eigenvalues EBANDS = -2133.10361879 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24978749 eV energy without entropy = -383.30053163 energy(sigma->0) = -383.26670220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5465588E-04 (-0.2104818E-06) number of electron 183.9999970 magnetization augmentation part 6.1457278 magnetization Broyden mixing: rms(total) = 0.32358E-03 rms(broyden)= 0.32334E-03 rms(prec ) = 0.35769E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6509 8.4825 5.7083 3.0763 2.5844 2.2151 2.2151 1.0978 1.0978 1.2338 1.2338 1.2287 1.0694 1.0694 0.9712 0.9712 0.3249 0.3249 0.3844 0.9022 0.9022 0.8498 0.8498 0.8678 0.8678 0.7445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15085.68295125 -Hartree energ DENC = -21443.14235173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56146514 PAW double counting = 18998.61111128 -18854.16163253 entropy T*S EENTRO = 0.05073912 eigenvalues EBANDS = -2133.09383028 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24984214 eV energy without entropy = -383.30058126 energy(sigma->0) = -383.26675518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3379118E-04 (-0.1305282E-06) number of electron 183.9999970 magnetization augmentation part 6.1457310 magnetization Broyden mixing: rms(total) = 0.37665E-03 rms(broyden)= 0.37658E-03 rms(prec ) = 0.41335E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6895 8.5731 5.9769 3.7326 2.6961 2.1266 2.1266 1.4332 1.4332 1.2275 1.2275 1.2958 1.0470 1.0470 0.9760 0.9760 0.8775 0.8775 0.9625 0.9625 0.8341 0.8341 0.8250 0.8250 0.3844 0.3249 0.3249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15085.68295125 -Hartree energ DENC = -21443.15545787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56150269 PAW double counting = 18998.36078670 -18853.91130114 entropy T*S EENTRO = 0.05073792 eigenvalues EBANDS = -2133.08080108 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24987593 eV energy without entropy = -383.30061385 energy(sigma->0) = -383.26678857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2076868E-04 (-0.9916634E-07) number of electron 183.9999970 magnetization augmentation part 6.1457215 magnetization Broyden mixing: rms(total) = 0.16500E-03 rms(broyden)= 0.16444E-03 rms(prec ) = 0.17789E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7081 8.7485 6.1436 4.0424 2.5178 2.4334 1.7477 1.7477 1.7709 1.3834 1.3834 1.0658 1.0658 0.9790 0.9790 1.0721 1.0721 0.3249 0.3249 0.3844 0.8952 0.8952 0.9669 0.8958 0.8958 0.7945 0.7945 0.7935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15085.68295125 -Hartree energ DENC = -21443.16320847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56156003 PAW double counting = 18998.19760732 -18853.74811998 entropy T*S EENTRO = 0.05073871 eigenvalues EBANDS = -2133.07313116 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24989670 eV energy without entropy = -383.30063541 energy(sigma->0) = -383.26680960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9526015E-05 (-0.5738490E-07) number of electron 183.9999970 magnetization augmentation part 6.1457215 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15085.68295125 -Hartree energ DENC = -21443.16409054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56146218 PAW double counting = 18998.18516104 -18853.73563967 entropy T*S EENTRO = 0.05074085 eigenvalues EBANDS = -2133.07219695 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24990623 eV energy without entropy = -383.30064708 energy(sigma->0) = -383.26681985 -------------------------------------------------------------------------------------------------------- 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 -57.5576 2 -57.3974 3 -57.9490 4 -57.6491 5 -57.5244 6 -58.0486 7 -93.0319 8 -93.4989 9 -93.0083 10 -92.7532 11 -92.7482 12 -93.1691 13 -93.6006 14 -93.1346 15 -92.8145 16 -92.7710 17 -79.3388 18 -79.6721 19 -80.4114 20 -80.2250 21 -79.6042 22 -79.8313 23 -80.5303 24 -80.3093 25 -71.9533 26 -72.2053 27 -72.1862 28 -71.9285 29 -72.1492 30 -72.3061 31 -41.6770 32 -41.5822 33 -43.3850 34 -41.1941 35 -41.1492 36 -41.2558 37 -41.7476 38 -41.7820 39 -41.7158 40 -44.7305 41 -44.6673 42 -39.7028 43 -39.7147 44 -39.7389 45 -39.7079 46 -39.7107 47 -39.7949 48 -42.9049 49 -42.9208 50 -42.8417 51 -42.9258 52 -41.8151 53 -41.7417 54 -43.6091 55 -41.4408 56 -41.4516 57 -41.5087 58 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-5.8534 2.00002 89 -5.3910 2.06485 90 -5.3751 2.05352 91 -5.3371 1.99313 92 -5.3034 1.88848 93 -0.8365 -0.00000 94 -0.7488 -0.00000 95 -0.3892 -0.00000 96 -0.2829 -0.00000 97 -0.1887 -0.00000 98 -0.1090 -0.00000 99 -0.0319 -0.00000 100 0.0177 -0.00000 101 0.1649 0.00000 102 0.2568 0.00000 103 0.2750 0.00000 104 0.3469 0.00000 105 0.3887 0.00000 106 0.4151 0.00000 107 0.5222 0.00000 108 0.5590 0.00000 109 0.5815 0.00000 110 0.6247 0.00000 111 0.6686 0.00000 112 0.6782 0.00000 113 0.6971 0.00000 114 0.7175 0.00000 115 0.7613 0.00000 116 0.7968 0.00000 117 0.8134 0.00000 118 0.8301 0.00000 119 0.8515 0.00000 120 0.8768 0.00000 121 0.9130 0.00000 122 0.9297 0.00000 123 0.9662 0.00000 124 1.0645 0.00000 125 1.0793 0.00000 126 1.0866 0.00000 127 1.1087 0.00000 128 1.1506 0.00000 129 1.1777 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.534 17.996 0.002 0.004 -0.002 -0.006 -0.014 0.005 0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005 0.003 0.004 0.001 -4.312 0.001 -0.003 8.439 -0.002 -0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.432 -0.004 -0.006 8.443 -0.003 0.005 -18.657 0.005 -0.010 -0.010 -0.014 -0.003 8.439 -0.002 0.005 -18.648 0.003 0.004 0.005 0.005 -0.002 8.432 -0.010 0.003 -18.635 total augmentation occupancy for first ion, spin component: 1 7.249 -3.071 0.100 0.202 -0.036 0.015 0.031 -0.006 -3.071 1.329 -0.076 -0.159 0.035 -0.008 -0.017 0.004 0.100 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.036 0.035 -0.004 0.001 1.600 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4866.13257 4476.89983 5742.63779 698.19392 -470.40961 1259.91431 Hartree 6824.53349 6609.16594 8009.46999 602.84665 -399.69979 1214.71917 E(xc) -724.03779 -724.46800 -724.24823 0.23822 -0.29857 -0.01449 Local -13680.19297-13075.61918-15721.68219 -1294.76402 848.94833 -2477.65090 n-local -65.40863 -62.16983 -64.12991 -0.41770 -0.14001 -1.89921 augment 10.86694 10.15037 10.04342 -0.33817 1.42711 -0.00516 Kinetic 2747.84726 2742.80896 2724.57388 -4.43642 20.55623 6.38501 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.4963824 -10.4691549 -10.5725178 1.3224842 0.3836891 1.4487346 in kB -1.3345038 -1.8637158 -1.8821165 0.2354283 0.0683042 0.2579033 external PRESSURE = -1.6934454 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.103E+03 -.310E+02 -.107E+03 -.102E+03 0.296E+02 0.103E+03 -.117E+01 0.137E+01 0.329E+01 -.286E-04 -.338E-04 0.696E-05 0.618E+02 0.183E+03 0.281E+02 -.615E+02 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-.301E+02 -.574E+02 -.566E+02 0.313E+02 0.642E+02 0.583E+02 -.128E+01 -.686E+01 -.171E+01 0.625E-04 0.261E-03 -.150E-04 -.773E+02 0.579E+02 -.458E+02 0.829E+02 -.620E+02 0.473E+02 -.565E+01 0.414E+01 -.152E+01 0.236E-03 -.177E-03 -.501E-04 -.715E+02 0.121E+02 0.650E+02 0.767E+02 -.105E+02 -.698E+02 -.516E+01 -.156E+01 0.475E+01 -.332E-03 -.508E-04 0.331E-03 -.362E+02 0.839E+02 -.328E+02 0.382E+02 -.892E+02 0.371E+02 -.195E+01 0.537E+01 -.432E+01 -.133E-03 0.394E-03 -.251E-03 ----------------------------------------------------------------------------------------------- 0.357E+02 -.563E+02 -.323E+02 0.284E-12 0.114E-12 0.114E-12 -.358E+02 0.563E+02 0.323E+02 0.207E-02 -.548E-02 -.296E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.55029 10.52602 4.96931 -0.002783 0.001175 -0.005106 8.10984 7.92221 4.23779 0.000718 -0.006878 0.006705 4.20378 9.10122 3.48861 0.003923 0.005971 -0.000929 19.28671 12.80194 7.21961 0.093883 -0.009312 0.011726 16.45231 11.65887 7.32350 -0.056664 0.033468 -0.016016 17.75754 15.53237 7.21876 -0.000011 -0.003891 -0.001195 8.16815 9.78612 4.34240 -0.033635 -0.007261 -0.019887 5.15007 10.69573 3.75482 -0.012715 0.005932 0.006072 10.90867 10.77215 5.48051 -0.016310 -0.021274 0.000852 13.54681 9.46455 5.45610 -0.050860 -0.016546 -0.150625 11.33696 8.42194 7.35591 0.002804 0.021674 0.000571 18.11871 11.52802 6.52231 -0.025892 -0.023238 0.051453 19.18741 14.52814 6.54558 0.040958 0.007233 -0.008223 18.98140 8.45718 6.44717 0.020286 0.035783 0.063172 17.03460 6.43087 5.39041 0.026101 0.025622 0.058212 16.87867 7.35014 8.31566 0.035125 0.028379 0.076407 8.54547 10.44462 2.87371 -0.008248 -0.004706 -0.020407 9.36368 10.19532 5.40617 -0.019076 0.029962 0.020487 5.88452 11.21531 2.34144 -0.015130 0.017080 -0.014382 4.08895 11.91663 4.16077 -0.018152 -0.005401 0.011668 17.98225 11.68583 4.87638 -0.009366 0.027737 0.093190 18.67173 10.01740 6.86471 0.095587 -0.001777 -0.005774 19.05457 14.30743 4.88957 0.003549 0.006363 0.005529 20.61357 15.35505 6.78112 0.027132 0.041463 -0.035065 11.93527 9.50235 6.10879 0.010147 -0.015925 -0.072694 10.46610 9.18291 8.63564 0.016798 -0.021213 -0.008972 14.09459 11.10436 5.46622 -0.071781 -0.035188 -0.006498 17.62042 7.41851 6.72180 -0.018474 -0.047404 -0.097883 17.94078 7.72666 9.61585 0.021009 -0.013421 0.016121 18.08196 5.17597 4.82793 -0.008912 0.011444 0.006232 6.20236 9.95353 5.84649 -0.000314 0.003456 -0.002032 6.78673 11.54248 5.33178 0.001180 -0.001471 -0.003573 7.78080 10.85007 2.41324 0.005447 -0.004531 -0.000301 7.95490 7.46162 5.22494 -0.003025 -0.001970 0.003485 9.06131 7.54114 3.83641 -0.000345 0.000185 0.000571 7.30665 7.58076 3.56718 -0.002531 -0.001231 -0.001698 3.40834 9.22532 2.73794 -0.002359 0.001091 -0.003144 3.73757 8.74695 4.42160 -0.000595 0.003595 -0.000210 4.87570 8.30471 3.13479 -0.001986 -0.002678 -0.000638 5.32855 11.67487 1.69204 0.005989 -0.006117 0.013602 3.23712 11.66877 4.55118 0.011180 -0.004984 -0.001940 11.40164 11.16873 4.13414 -0.031638 -0.006895 -0.014287 10.88023 11.94650 6.39988 0.003355 0.003368 0.003388 14.30780 8.45684 6.27122 -0.006454 0.097380 -0.065549 13.64381 9.09722 4.01120 -0.088809 -0.141017 0.008771 10.39769 7.44175 6.74691 -0.042943 -0.054663 0.015540 12.52818 7.74296 7.93740 -0.003324 -0.007948 0.009810 9.51916 9.51390 8.46635 -0.011039 0.009041 0.009471 10.94851 9.79284 9.29216 -0.014009 0.000929 -0.001001 14.89060 11.35229 4.87887 -0.028656 0.008417 -0.136953 14.22684 11.53471 6.37909 -0.175533 0.096282 -0.050649 19.13394 12.82003 8.31211 0.079173 0.019369 0.003478 20.30384 12.42446 7.03518 0.173715 0.076471 0.037445 18.36412 12.52213 4.53217 -0.044888 -0.019727 0.017506 16.41934 11.46686 8.40357 0.189724 0.118903 0.069132 15.88572 10.85170 6.84772 -0.131364 -0.042472 0.103131 15.95736 12.62262 7.09847 0.083117 -0.178382 0.105373 17.73499 16.54075 6.77725 0.003348 0.000375 -0.000721 17.81871 15.64382 8.31275 0.005443 0.000081 -0.000563 16.79473 15.05088 6.99089 0.002305 -0.003075 -0.000823 19.29559 15.05522 4.32056 -0.000484 0.007684 -0.021025 20.62350 16.05356 7.45164 0.007891 0.041226 0.022100 19.32568 8.36171 4.99720 0.005848 -0.015906 -0.030613 20.15718 8.05572 7.27093 0.013211 -0.023964 -0.004879 15.78234 5.79450 5.88562 -0.014803 -0.014359 0.002317 16.78897 7.29070 4.20071 -0.002829 0.014866 -0.025345 15.76642 8.34007 8.42053 0.009704 -0.012355 0.005421 16.36405 5.96219 8.49404 -0.002222 -0.014343 -0.006783 18.13216 8.69837 9.84700 -0.002169 -0.020046 -0.004540 18.74944 7.14378 9.81977 -0.014764 0.019732 -0.004614 18.82231 5.40097 4.16727 -0.001240 -0.007027 -0.002303 18.36972 4.42226 5.44837 -0.002313 -0.003141 -0.011104 ----------------------------------------------------------------------------------- total drift: -0.040737 -0.031553 -0.012916 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.2499062272 eV energy without entropy= -383.3006470816 energy(sigma->0) = -383.26681985 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.193 4 0.673 1.502 0.013 2.188 5 0.674 1.515 0.017 2.207 6 0.671 1.504 0.017 2.193 7 0.667 0.961 0.334 1.962 8 0.672 0.958 0.318 1.948 9 0.678 0.961 0.266 1.905 10 0.680 0.987 0.238 1.906 11 0.680 0.983 0.236 1.899 12 0.667 0.970 0.342 1.979 13 0.672 0.961 0.319 1.953 14 0.674 0.967 0.275 1.916 15 0.679 0.980 0.235 1.895 16 0.680 0.980 0.237 1.897 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.213 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.946 0.010 4.200 22 1.234 2.979 0.004 4.218 23 1.242 2.953 0.010 4.204 24 1.245 2.945 0.010 4.201 25 0.974 2.197 0.006 3.177 26 0.963 2.235 0.014 3.212 27 0.972 2.227 0.015 3.214 28 0.975 2.195 0.006 3.176 29 0.961 2.241 0.014 3.216 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.151 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.163 0.002 0.000 0.165 57 0.161 0.002 0.000 0.163 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 0.153 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 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 33.12 55.81 3.04 91.97 total amount of memory used by VASP MPI-rank0 563034. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8002. 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): 712.818 User time (sec): 637.293 System time (sec): 75.525 Elapsed time (sec): 713.795 Maximum memory used (kb): 1305380. Average memory used (kb): N/A Minor page faults: 398968 Major page faults: 0 Voluntary context switches: 13242