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 23:05:56 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 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.262 0.398 0.269- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.132 0.457 0.219- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.553 0.580 0.496- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.600 0.775 0.494- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.356 0.540 0.352- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.445 0.476 0.353- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.610 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.648 0.725 0.450- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.576 0.320 0.373- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.571 0.366 0.568- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.277 0.524 0.179- 33 0.98 7 1.65 18 0.304 0.511 0.347- 9 1.65 7 1.65 19 0.188 0.562 0.143- 40 0.97 8 1.68 20 0.128 0.597 0.264- 41 0.97 8 1.67 21 0.608 0.582 0.337- 54 0.98 12 1.66 22 0.630 0.500 0.471- 14 1.64 12 1.65 23 0.643 0.714 0.339- 61 0.97 13 1.68 24 0.695 0.766 0.465- 62 0.97 13 1.67 25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76 26 0.341 0.461 0.562- 49 1.02 48 1.02 11 1.72 27 0.467 0.555 0.359- 51 1.02 50 1.02 10 1.73 28 0.595 0.369 0.461- 14 1.74 15 1.75 16 1.76 29 0.606 0.385 0.655- 69 1.02 70 1.02 16 1.72 30 0.611 0.258 0.335- 72 1.02 71 1.02 15 1.73 31 0.199 0.499 0.377- 1 1.10 32 0.218 0.579 0.342- 1 1.10 33 0.251 0.544 0.148- 17 0.98 34 0.257 0.375 0.335- 2 1.10 35 0.294 0.379 0.243- 2 1.10 36 0.235 0.380 0.225- 2 1.10 37 0.106 0.463 0.169- 3 1.10 38 0.116 0.439 0.282- 3 1.10 39 0.154 0.417 0.196- 3 1.10 40 0.170 0.585 0.100- 19 0.97 41 0.100 0.585 0.290- 20 0.97 42 0.372 0.560 0.263- 9 1.49 43 0.355 0.599 0.413- 9 1.49 44 0.469 0.423 0.406- 10 1.50 45 0.447 0.458 0.256- 10 1.49 46 0.339 0.374 0.437- 11 1.49 47 0.409 0.389 0.516- 11 1.49 48 0.309 0.477 0.551- 26 1.02 49 0.357 0.491 0.606- 26 1.02 50 0.490 0.570 0.313- 27 1.02 51 0.473 0.577 0.419- 27 1.02 52 0.646 0.640 0.568- 4 1.10 53 0.684 0.619 0.482- 4 1.10 54 0.620 0.625 0.315- 21 0.98 55 0.554 0.570 0.568- 5 1.10 56 0.531 0.543 0.464- 5 1.10 57 0.539 0.630 0.485- 5 1.10 58 0.599 0.826 0.465- 6 1.10 59 0.602 0.781 0.567- 6 1.10 60 0.568 0.751 0.479- 6 1.10 61 0.651 0.751 0.301- 23 0.97 62 0.696 0.801 0.510- 24 0.97 63 0.652 0.417 0.346- 14 1.50 64 0.680 0.401 0.498- 14 1.49 65 0.534 0.288 0.405- 15 1.49 66 0.568 0.363 0.293- 15 1.49 67 0.534 0.415 0.574- 16 1.49 68 0.554 0.297 0.579- 16 1.49 69 0.613 0.433 0.669- 29 1.02 70 0.633 0.356 0.668- 29 1.02 71 0.636 0.269 0.291- 30 1.02 72 0.620 0.220 0.377- 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) 0.210253590 0.527752280 0.318215850 0.262216940 0.397598510 0.269347890 0.132021340 0.456549800 0.219471580 0.649942950 0.638041360 0.494472840 0.553415020 0.580322650 0.495789830 0.600000660 0.775168170 0.494329890 0.264185120 0.490776370 0.276374630 0.163553970 0.536277420 0.237223680 0.355639550 0.539993860 0.352442400 0.444771600 0.475528710 0.353153150 0.369999730 0.422862820 0.476883800 0.610476900 0.574211320 0.446622450 0.647597030 0.724712830 0.449642790 0.640756980 0.421578950 0.442957680 0.575859990 0.320196040 0.372557700 0.570764150 0.366120410 0.567575670 0.276802740 0.523958250 0.178606910 0.304152800 0.511052760 0.347369150 0.188054560 0.562071760 0.142926330 0.128207220 0.597409520 0.264098070 0.608148210 0.582484490 0.336890510 0.630137890 0.499505120 0.470836830 0.643266090 0.713950190 0.339160650 0.695192110 0.766049480 0.465294110 0.390404080 0.477061630 0.394059340 0.340890740 0.460694420 0.562270440 0.466670340 0.555167060 0.359250660 0.595426370 0.369418120 0.461061520 0.605965010 0.384869000 0.654522480 0.610916100 0.257500810 0.335284020 0.198643320 0.499154440 0.376698240 0.218078930 0.578585070 0.342401120 0.251245740 0.543982290 0.147870710 0.257067610 0.374639360 0.335222320 0.293947520 0.378594300 0.242567720 0.235451280 0.380489720 0.224655070 0.105503050 0.462713120 0.169411200 0.116488960 0.438780500 0.281641200 0.154432690 0.416741090 0.195837070 0.169577580 0.585173530 0.099713500 0.099835040 0.585056400 0.290183370 0.372036790 0.559944660 0.262532890 0.354512420 0.598824270 0.413498790 0.468851570 0.423115530 0.405837920 0.446938830 0.458192840 0.256440880 0.338521440 0.373701290 0.436602310 0.409473090 0.388626480 0.516170110 0.309265960 0.477159430 0.551338530 0.356899460 0.491057280 0.606283880 0.489670930 0.570182860 0.313392280 0.472553210 0.577405310 0.419206760 0.645804020 0.639597860 0.567567270 0.683997770 0.619253200 0.482032340 0.620485430 0.624877410 0.315092250 0.553540780 0.570417020 0.567765830 0.531417210 0.543410230 0.463936940 0.538937250 0.630356180 0.484785660 0.599249270 0.825582090 0.464962130 0.602059900 0.780672510 0.567279310 0.567929390 0.750984260 0.479140280 0.651306070 0.751343350 0.301204780 0.695547900 0.801101120 0.509910690 0.652306570 0.416540880 0.346201050 0.679944510 0.401217840 0.497734370 0.534103580 0.288183920 0.405420680 0.567707230 0.363061030 0.292957230 0.533575570 0.415498060 0.573751590 0.553550090 0.296691630 0.579262170 0.612548330 0.433450700 0.669460750 0.632983500 0.355755260 0.667608100 0.635535350 0.268565910 0.291018500 0.620462940 0.219738570 0.376517470 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) 0.21025359 0.52775228 0.31821585 0.26221694 0.39759851 0.26934789 0.13202134 0.45654980 0.21947158 0.64994295 0.63804136 0.49447284 0.55341502 0.58032265 0.49578983 0.60000066 0.77516817 0.49432989 0.26418512 0.49077637 0.27637463 0.16355397 0.53627742 0.23722368 0.35563955 0.53999386 0.35244240 0.44477160 0.47552871 0.35315315 0.36999973 0.42286282 0.47688380 0.61047690 0.57421132 0.44662245 0.64759703 0.72471283 0.44964279 0.64075698 0.42157895 0.44295768 0.57585999 0.32019604 0.37255770 0.57076415 0.36612041 0.56757567 0.27680274 0.52395825 0.17860691 0.30415280 0.51105276 0.34736915 0.18805456 0.56207176 0.14292633 0.12820722 0.59740952 0.26409807 0.60814821 0.58248449 0.33689051 0.63013789 0.49950512 0.47083683 0.64326609 0.71395019 0.33916065 0.69519211 0.76604948 0.46529411 0.39040408 0.47706163 0.39405934 0.34089074 0.46069442 0.56227044 0.46667034 0.55516706 0.35925066 0.59542637 0.36941812 0.46106152 0.60596501 0.38486900 0.65452248 0.61091610 0.25750081 0.33528402 0.19864332 0.49915444 0.37669824 0.21807893 0.57858507 0.34240112 0.25124574 0.54398229 0.14787071 0.25706761 0.37463936 0.33522232 0.29394752 0.37859430 0.24256772 0.23545128 0.38048972 0.22465507 0.10550305 0.46271312 0.16941120 0.11648896 0.43878050 0.28164120 0.15443269 0.41674109 0.19583707 0.16957758 0.58517353 0.09971350 0.09983504 0.58505640 0.29018337 0.37203679 0.55994466 0.26253289 0.35451242 0.59882427 0.41349879 0.46885157 0.42311553 0.40583792 0.44693883 0.45819284 0.25644088 0.33852144 0.37370129 0.43660231 0.40947309 0.38862648 0.51617011 0.30926596 0.47715943 0.55133853 0.35689946 0.49105728 0.60628388 0.48967093 0.57018286 0.31339228 0.47255321 0.57740531 0.41920676 0.64580402 0.63959786 0.56756727 0.68399777 0.61925320 0.48203234 0.62048543 0.62487741 0.31509225 0.55354078 0.57041702 0.56776583 0.53141721 0.54341023 0.46393694 0.53893725 0.63035618 0.48478566 0.59924927 0.82558209 0.46496213 0.60205990 0.78067251 0.56727931 0.56792939 0.75098426 0.47914028 0.65130607 0.75134335 0.30120478 0.69554790 0.80110112 0.50991069 0.65230657 0.41654088 0.34620105 0.67994451 0.40121784 0.49773437 0.53410358 0.28818392 0.40542068 0.56770723 0.36306103 0.29295723 0.53357557 0.41549806 0.57375159 0.55355009 0.29669163 0.57926217 0.61254833 0.43345070 0.66946075 0.63298350 0.35575526 0.66760810 0.63553535 0.26856591 0.29101850 0.62046294 0.21973857 0.37651747 position of ions in cartesian coordinates (Angst): 6.30760770 10.55504560 4.77323775 7.86650820 7.95197020 4.04021835 3.96064020 9.13099600 3.29207370 19.49828850 12.76082720 7.41709260 16.60245060 11.60645300 7.43684745 18.00001980 15.50336340 7.41494835 7.92555360 9.81552740 4.14561945 4.90661910 10.72554840 3.55835520 10.66918650 10.79987720 5.28663600 13.34314800 9.51057420 5.29729725 11.09999190 8.45725640 7.15325700 18.31430700 11.48422640 6.69933675 19.42791090 14.49425660 6.74464185 19.22270940 8.43157900 6.64436520 17.27579970 6.40392080 5.58836550 17.12292450 7.32240820 8.51363505 8.30408220 10.47916500 2.67910365 9.12458400 10.22105520 5.21053725 5.64163680 11.24143520 2.14389495 3.84621660 11.94819040 3.96147105 18.24444630 11.64968980 5.05335765 18.90413670 9.99010240 7.06255245 19.29798270 14.27900380 5.08740975 20.85576330 15.32098960 6.97941165 11.71212240 9.54123260 5.91089010 10.22672220 9.21388840 8.43405660 14.00011020 11.10334120 5.38875990 17.86279110 7.38836240 6.91592280 18.17895030 7.69738000 9.81783720 18.32748300 5.15001620 5.02926030 5.95929960 9.98308880 5.65047360 6.54236790 11.57170140 5.13601680 7.53737220 10.87964580 2.21806065 7.71202830 7.49278720 5.02833480 8.81842560 7.57188600 3.63851580 7.06353840 7.60979440 3.36982605 3.16509150 9.25426240 2.54116800 3.49466880 8.77561000 4.22461800 4.63298070 8.33482180 2.93755605 5.08732740 11.70347060 1.49570250 2.99505120 11.70112800 4.35275055 11.16110370 11.19889320 3.93799335 10.63537260 11.97648540 6.20248185 14.06554710 8.46231060 6.08756880 13.40816490 9.16385680 3.84661320 10.15564320 7.47402580 6.54903465 12.28419270 7.77252960 7.74255165 9.27797880 9.54318860 8.27007795 10.70698380 9.82114560 9.09425820 14.69012790 11.40365720 4.70088420 14.17659630 11.54810620 6.28810140 19.37412060 12.79195720 8.51350905 20.51993310 12.38506400 7.23048510 18.61456290 12.49754820 4.72638375 16.60622340 11.40834040 8.51648745 15.94251630 10.86820460 6.95905410 16.16811750 12.60712360 7.27178490 17.97747810 16.51164180 6.97443195 18.06179700 15.61345020 8.50918965 17.03788170 15.01968520 7.18710420 19.53918210 15.02686700 4.51807170 20.86643700 16.02202240 7.64866035 19.56919710 8.33081760 5.19301575 20.39833530 8.02435680 7.46601555 16.02310740 5.76367840 6.08131020 17.03121690 7.26122060 4.39435845 16.00726710 8.30996120 8.60627385 16.60650270 5.93383260 8.68893255 18.37644990 8.66901400 10.04191125 18.98950500 7.11510520 10.01412150 19.06606050 5.37131820 4.36527750 18.61388820 4.39477140 5.64776205 -------------------------------------------------------------------------------------------------------- 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 563010. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7978. 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 2384 Maximum index for augmentation-charges 1428 (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) : 0.1449534E+04 (-0.4419967E+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 = 14404.31608389 -Hartree energ DENC = -19922.31182664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94233953 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00983520 eigenvalues EBANDS = -1102.27273909 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.53364508 eV energy without entropy = 1449.52380988 energy(sigma->0) = 1449.53036668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224111E+04 (-0.1149582E+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 = 14404.31608389 -Hartree energ DENC = -19922.31182664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94233953 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05486613 eigenvalues EBANDS = -2326.42831728 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 225.42309782 eV energy without entropy = 225.36823169 energy(sigma->0) = 225.40480911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5877094E+03 (-0.5843646E+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 = 14404.31608389 -Hartree energ DENC = -19922.31182664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94233953 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02203636 eigenvalues EBANDS = -2914.10486482 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.28627948 eV energy without entropy = -362.30831585 energy(sigma->0) = -362.29362494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7099486E+02 (-0.7073350E+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 = 14404.31608389 -Hartree energ DENC = -19922.31182664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94233953 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03932373 eigenvalues EBANDS = -2985.11700940 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.28113670 eV energy without entropy = -433.32046043 energy(sigma->0) = -433.29424461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1588360E+01 (-0.1585913E+01) number of electron 184.0000106 magnetization augmentation part 8.2842585 magnetization Broyden mixing: rms(total) = 0.42596E+01 rms(broyden)= 0.42571E+01 rms(prec ) = 0.44194E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.31608389 -Hartree energ DENC = -19922.31182664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94233953 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03955191 eigenvalues EBANDS = -2986.70559768 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.86949681 eV energy without entropy = -434.90904871 energy(sigma->0) = -434.88268078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4585736E+02 (-0.1475328E+02) number of electron 184.0000088 magnetization augmentation part 6.3920550 magnetization Broyden mixing: rms(total) = 0.20795E+01 rms(broyden)= 0.20788E+01 rms(prec ) = 0.21179E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1513 1.1513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.31608389 -Hartree energ DENC = -20350.57923815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.21579701 PAW double counting = 10121.67836024 -9976.18437714 entropy T*S EENTRO = 0.04937744 eigenvalues EBANDS = -2532.74984720 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.01213833 eV energy without entropy = -389.06151577 energy(sigma->0) = -389.02859747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3446858E+01 (-0.1354427E+01) number of electron 184.0000086 magnetization augmentation part 6.0999257 magnetization Broyden mixing: rms(total) = 0.10398E+01 rms(broyden)= 0.10395E+01 rms(prec ) = 0.10650E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2867 1.2867 1.2867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.31608389 -Hartree energ DENC = -20493.53307548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.40951981 PAW double counting = 15016.74601828 -14871.97363626 entropy T*S EENTRO = 0.02852849 eigenvalues EBANDS = -2393.80042476 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.56528044 eV energy without entropy = -385.59380893 energy(sigma->0) = -385.57478994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1459606E+01 (-0.2256385E+00) number of electron 184.0000086 magnetization augmentation part 6.1957213 magnetization Broyden mixing: rms(total) = 0.43533E+00 rms(broyden)= 0.43525E+00 rms(prec ) = 0.45464E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4728 2.2710 1.0737 1.0737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.31608389 -Hartree energ DENC = -20566.85200764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.37371910 PAW double counting = 17228.42286480 -17083.86105242 entropy T*S EENTRO = 0.03530004 eigenvalues EBANDS = -2322.78228766 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.10567431 eV energy without entropy = -384.14097434 energy(sigma->0) = -384.11744098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5417867E+00 (-0.1643051E+00) number of electron 184.0000086 magnetization augmentation part 6.1684018 magnetization Broyden mixing: rms(total) = 0.13068E+00 rms(broyden)= 0.13054E+00 rms(prec ) = 0.14892E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3171 2.2881 1.1090 0.9356 0.9356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.31608389 -Hartree energ DENC = -20649.56481217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.55317367 PAW double counting = 18919.60552742 -18775.35151996 entropy T*S EENTRO = 0.01833786 eigenvalues EBANDS = -2243.38238392 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.56388762 eV energy without entropy = -383.58222548 energy(sigma->0) = -383.57000024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7968767E-01 (-0.1680160E-01) number of electron 184.0000086 magnetization augmentation part 6.1597990 magnetization Broyden mixing: rms(total) = 0.91714E-01 rms(broyden)= 0.91660E-01 rms(prec ) = 0.10840E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2804 2.2908 1.1751 0.9835 0.9761 0.9761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.31608389 -Hartree energ DENC = -20666.72824508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.99464147 PAW double counting = 18981.55349588 -18837.26939282 entropy T*S EENTRO = 0.03642798 eigenvalues EBANDS = -2226.62891687 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48419995 eV energy without entropy = -383.52062794 energy(sigma->0) = -383.49634261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3314751E-01 (-0.8759521E-02) number of electron 184.0000085 magnetization augmentation part 6.1578456 magnetization Broyden mixing: rms(total) = 0.72369E-01 rms(broyden)= 0.72210E-01 rms(prec ) = 0.87399E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2389 2.1868 1.6184 1.0461 1.0461 0.7680 0.7680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.31608389 -Hartree energ DENC = -20681.03079320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.27431596 PAW double counting = 19000.26378703 -18855.93461545 entropy T*S EENTRO = 0.04452291 eigenvalues EBANDS = -2212.62605918 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45105244 eV energy without entropy = -383.49557535 energy(sigma->0) = -383.46589341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1599825E-01 (-0.6942041E-02) number of electron 184.0000086 magnetization augmentation part 6.1535030 magnetization Broyden mixing: rms(total) = 0.60427E-01 rms(broyden)= 0.60217E-01 rms(prec ) = 0.74327E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1927 2.1962 1.6960 1.0406 1.0406 0.9346 0.9346 0.5063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.31608389 -Hartree energ DENC = -20694.29612940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.50551150 PAW double counting = 18983.76877306 -18839.39931532 entropy T*S EENTRO = 0.04427329 eigenvalues EBANDS = -2199.61595681 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43505419 eV energy without entropy = -383.47932748 energy(sigma->0) = -383.44981195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6010702E-02 (-0.1134484E-01) number of electron 184.0000085 magnetization augmentation part 6.1501094 magnetization Broyden mixing: rms(total) = 0.82489E-01 rms(broyden)= 0.82301E-01 rms(prec ) = 0.95980E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1721 2.2908 2.2908 1.1302 1.1302 0.8928 0.6737 0.6737 0.2947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.31608389 -Hartree energ DENC = -20705.29567166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69761725 PAW double counting = 18985.41730847 -18841.02553066 entropy T*S EENTRO = 0.04675952 eigenvalues EBANDS = -2188.82731590 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42904349 eV energy without entropy = -383.47580301 energy(sigma->0) = -383.44463000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1346281E-01 (-0.1271876E-01) number of electron 184.0000086 magnetization augmentation part 6.1533789 magnetization Broyden mixing: rms(total) = 0.47841E-01 rms(broyden)= 0.47465E-01 rms(prec ) = 0.56825E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2243 2.7812 2.6758 1.0720 1.0720 0.9319 0.8866 0.8866 0.4131 0.2997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.31608389 -Hartree energ DENC = -20716.99056791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.86132996 PAW double counting = 18966.67392674 -18822.24802816 entropy T*S EENTRO = 0.04720872 eigenvalues EBANDS = -2177.31723953 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41558068 eV energy without entropy = -383.46278940 energy(sigma->0) = -383.43131692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2990606E-02 (-0.1446537E-02) number of electron 184.0000086 magnetization augmentation part 6.1507770 magnetization Broyden mixing: rms(total) = 0.22820E-01 rms(broyden)= 0.22747E-01 rms(prec ) = 0.29762E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2400 3.3241 2.4962 1.1341 1.0887 1.0887 0.9236 0.9236 0.7052 0.3799 0.3358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.31608389 -Hartree energ DENC = -20733.05460896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09172750 PAW double counting = 18944.32026240 -18799.86566034 entropy T*S EENTRO = 0.04761153 eigenvalues EBANDS = -2161.50971168 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41259007 eV energy without entropy = -383.46020160 energy(sigma->0) = -383.42846058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7390368E-02 (-0.7460871E-03) number of electron 184.0000086 magnetization augmentation part 6.1486827 magnetization Broyden mixing: rms(total) = 0.19059E-01 rms(broyden)= 0.19030E-01 rms(prec ) = 0.23707E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2281 3.5011 2.4859 1.2237 1.2237 1.0604 0.8901 0.8901 0.7706 0.7706 0.3466 0.3466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.31608389 -Hartree energ DENC = -20742.26336436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18830416 PAW double counting = 18930.84945563 -18786.39085380 entropy T*S EENTRO = 0.04931760 eigenvalues EBANDS = -2152.41062916 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41998044 eV energy without entropy = -383.46929804 energy(sigma->0) = -383.43641964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.8253770E-02 (-0.4910021E-03) number of electron 184.0000086 magnetization augmentation part 6.1478843 magnetization Broyden mixing: rms(total) = 0.21056E-01 rms(broyden)= 0.20961E-01 rms(prec ) = 0.24538E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2217 3.5752 2.4830 1.2228 1.2228 1.0101 1.0101 1.0959 0.8030 0.7714 0.7714 0.3476 0.3476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.31608389 -Hartree energ DENC = -20747.66948382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21752029 PAW double counting = 18921.92150772 -18777.46139508 entropy T*S EENTRO = 0.05105448 eigenvalues EBANDS = -2147.04522727 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42823421 eV energy without entropy = -383.47928869 energy(sigma->0) = -383.44525237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.7339124E-02 (-0.2993285E-03) number of electron 184.0000086 magnetization augmentation part 6.1481365 magnetization Broyden mixing: rms(total) = 0.13247E-01 rms(broyden)= 0.13235E-01 rms(prec ) = 0.15691E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2880 4.1540 2.5035 2.0987 0.8843 0.8843 1.1408 0.9975 0.9975 0.8316 0.8316 0.7264 0.3469 0.3469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.31608389 -Hartree energ DENC = -20751.23905388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22855439 PAW double counting = 18921.78041278 -18777.31881126 entropy T*S EENTRO = 0.05016376 eigenvalues EBANDS = -2143.49462862 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43557333 eV energy without entropy = -383.48573710 energy(sigma->0) = -383.45229459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5420714E-02 (-0.1261611E-03) number of electron 184.0000086 magnetization augmentation part 6.1481906 magnetization Broyden mixing: rms(total) = 0.12576E-01 rms(broyden)= 0.12573E-01 rms(prec ) = 0.14374E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3312 4.7418 2.5303 2.3743 0.9467 0.9467 1.1717 1.0222 1.0222 0.8420 0.8420 0.7513 0.7513 0.3471 0.3471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.31608389 -Hartree energ DENC = -20755.46367287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25144983 PAW double counting = 18917.06527524 -18772.60251468 entropy T*S EENTRO = 0.04996203 eigenvalues EBANDS = -2139.29928308 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44099405 eV energy without entropy = -383.49095608 energy(sigma->0) = -383.45764806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4290250E-02 (-0.1912272E-03) number of electron 184.0000086 magnetization augmentation part 6.1482277 magnetization Broyden mixing: rms(total) = 0.52624E-02 rms(broyden)= 0.52222E-02 rms(prec ) = 0.66960E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3747 5.5919 2.7611 2.4167 0.8689 0.8689 1.2272 1.0752 1.0752 0.9020 0.9020 0.7867 0.7867 0.6643 0.3472 0.3472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.31608389 -Hartree energ DENC = -20757.68869407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26181689 PAW double counting = 18916.47658793 -18772.01373707 entropy T*S EENTRO = 0.05064499 eigenvalues EBANDS = -2137.08969246 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44528430 eV energy without entropy = -383.49592929 energy(sigma->0) = -383.46216596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5113189E-02 (-0.5320987E-04) number of electron 184.0000086 magnetization augmentation part 6.1481067 magnetization Broyden mixing: rms(total) = 0.44985E-02 rms(broyden)= 0.44847E-02 rms(prec ) = 0.53471E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3746 5.7310 2.7759 2.4401 1.5260 0.8902 0.8902 1.1611 1.1611 0.8789 0.8789 0.8231 0.8231 0.6598 0.6598 0.3472 0.3472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.31608389 -Hartree energ DENC = -20759.47001868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26243385 PAW double counting = 18918.00911799 -18773.54529266 entropy T*S EENTRO = 0.05015261 eigenvalues EBANDS = -2135.31458008 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45039749 eV energy without entropy = -383.50055009 energy(sigma->0) = -383.46711502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4544796E-02 (-0.2833455E-04) number of electron 184.0000086 magnetization augmentation part 6.1481513 magnetization Broyden mixing: rms(total) = 0.26551E-02 rms(broyden)= 0.26513E-02 rms(prec ) = 0.34619E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4852 6.8167 3.2538 2.3198 2.3198 0.8960 0.8960 0.9554 0.9554 1.1044 1.1044 1.0199 0.7987 0.7987 0.6577 0.6577 0.3472 0.3472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.31608389 -Hartree energ DENC = -20760.06379390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25776840 PAW double counting = 18921.96768885 -18777.50322190 entropy T*S EENTRO = 0.05042694 eigenvalues EBANDS = -2134.72160015 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45494228 eV energy without entropy = -383.50536922 energy(sigma->0) = -383.47175126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5499015E-02 (-0.3490811E-04) number of electron 184.0000086 magnetization augmentation part 6.1480719 magnetization Broyden mixing: rms(total) = 0.21072E-02 rms(broyden)= 0.21063E-02 rms(prec ) = 0.24835E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4636 6.8920 3.3564 2.3070 2.3070 0.8962 0.8962 1.0731 1.0731 1.1032 1.1032 1.0880 0.8071 0.8071 0.3472 0.3472 0.6309 0.6309 0.6782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.31608389 -Hartree energ DENC = -20761.14979919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25113465 PAW double counting = 18924.69044466 -18780.22482683 entropy T*S EENTRO = 0.05042204 eigenvalues EBANDS = -2133.63560611 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46044130 eV energy without entropy = -383.51086334 energy(sigma->0) = -383.47724864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1241527E-02 (-0.7763045E-05) number of electron 184.0000086 magnetization augmentation part 6.1480442 magnetization Broyden mixing: rms(total) = 0.12887E-02 rms(broyden)= 0.12842E-02 rms(prec ) = 0.16125E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5244 7.4135 3.8169 2.5191 2.5191 1.4369 0.8997 0.8997 1.0971 1.0971 1.0459 1.0459 0.8331 0.8331 0.7548 0.7548 0.3472 0.3472 0.6508 0.6508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.31608389 -Hartree energ DENC = -20761.23335997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24925181 PAW double counting = 18924.40822804 -18779.94253861 entropy T*S EENTRO = 0.05029769 eigenvalues EBANDS = -2133.55135127 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46168282 eV energy without entropy = -383.51198052 energy(sigma->0) = -383.47844872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1863308E-02 (-0.1098690E-04) number of electron 184.0000086 magnetization augmentation part 6.1479373 magnetization Broyden mixing: rms(total) = 0.10211E-02 rms(broyden)= 0.10174E-02 rms(prec ) = 0.11805E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5483 7.7880 4.1447 2.4879 2.4879 1.8008 0.8941 0.8941 1.0508 1.0508 1.0786 1.0786 1.0396 0.8281 0.8281 0.3472 0.3472 0.7592 0.7592 0.6501 0.6501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.31608389 -Hartree energ DENC = -20761.43853605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24651964 PAW double counting = 18924.52766376 -18780.06205973 entropy T*S EENTRO = 0.05039547 eigenvalues EBANDS = -2133.34531872 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46354613 eV energy without entropy = -383.51394161 energy(sigma->0) = -383.48034462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.5154778E-03 (-0.1525393E-05) number of electron 184.0000086 magnetization augmentation part 6.1478729 magnetization Broyden mixing: rms(total) = 0.68520E-03 rms(broyden)= 0.68483E-03 rms(prec ) = 0.81529E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5714 7.9408 4.5226 2.5512 2.5512 1.9500 1.2707 1.2058 1.2058 0.8944 0.8944 0.9710 0.9710 0.8902 0.8902 0.7772 0.7772 0.3472 0.3472 0.7633 0.6386 0.6386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.31608389 -Hartree energ DENC = -20761.54537635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24672533 PAW double counting = 18924.49054185 -18780.02521973 entropy T*S EENTRO = 0.05034437 eigenvalues EBANDS = -2133.23886656 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46406161 eV energy without entropy = -383.51440598 energy(sigma->0) = -383.48084307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.4228728E-03 (-0.1856163E-05) number of electron 184.0000086 magnetization augmentation part 6.1479008 magnetization Broyden mixing: rms(total) = 0.39073E-03 rms(broyden)= 0.38952E-03 rms(prec ) = 0.47944E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6287 8.2595 5.1729 2.7834 2.4802 1.7693 1.7693 0.8948 0.8948 1.3137 1.3137 1.0815 1.0549 1.0549 0.8582 0.8582 0.3472 0.3472 0.7704 0.7704 0.7563 0.6399 0.6399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.31608389 -Hartree energ DENC = -20761.55945042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24552372 PAW double counting = 18924.18451467 -18779.71923213 entropy T*S EENTRO = 0.05033886 eigenvalues EBANDS = -2133.22396867 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46448448 eV energy without entropy = -383.51482334 energy(sigma->0) = -383.48126410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2428689E-03 (-0.8169212E-06) number of electron 184.0000086 magnetization augmentation part 6.1479333 magnetization Broyden mixing: rms(total) = 0.32661E-03 rms(broyden)= 0.32576E-03 rms(prec ) = 0.37167E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6436 8.4563 5.3024 2.9967 2.5225 2.0781 2.0781 0.8948 0.8948 1.2020 1.2020 1.0966 1.0625 1.0625 0.8873 0.8873 0.7874 0.7874 0.8116 0.8116 0.3472 0.3472 0.6434 0.6434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.31608389 -Hartree energ DENC = -20761.58911594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24510248 PAW double counting = 18924.13659858 -18779.67126444 entropy T*S EENTRO = 0.05035071 eigenvalues EBANDS = -2133.19418823 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46472735 eV energy without entropy = -383.51507806 energy(sigma->0) = -383.48151092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.9718406E-04 (-0.3189440E-06) number of electron 184.0000086 magnetization augmentation part 6.1479377 magnetization Broyden mixing: rms(total) = 0.24993E-03 rms(broyden)= 0.24985E-03 rms(prec ) = 0.28110E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6662 8.5355 5.7263 3.0647 2.4651 2.4651 1.7072 1.4408 1.4408 0.8953 0.8953 1.1391 1.1391 1.0880 1.0880 0.8735 0.8735 0.3472 0.3472 0.7799 0.7799 0.8069 0.8069 0.6416 0.6416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.31608389 -Hartree energ DENC = -20761.61558596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24519468 PAW double counting = 18923.94131897 -18779.47598459 entropy T*S EENTRO = 0.05034643 eigenvalues EBANDS = -2133.16790355 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46482454 eV energy without entropy = -383.51517096 energy(sigma->0) = -383.48160668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.4886894E-04 (-0.1988525E-06) number of electron 184.0000086 magnetization augmentation part 6.1479113 magnetization Broyden mixing: rms(total) = 0.13552E-03 rms(broyden)= 0.13496E-03 rms(prec ) = 0.15963E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6888 8.6354 6.0274 3.4630 2.6613 2.1593 1.7371 1.7371 1.4367 0.8952 0.8952 1.2310 1.2310 1.1163 1.1163 0.3472 0.3472 0.8608 0.8608 0.9174 0.9174 0.7810 0.7810 0.7799 0.6427 0.6427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.31608389 -Hartree energ DENC = -20761.62423592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24534014 PAW double counting = 18923.99219998 -18779.52695993 entropy T*S EENTRO = 0.05034795 eigenvalues EBANDS = -2133.15935512 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46487341 eV energy without entropy = -383.51522136 energy(sigma->0) = -383.48165606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3488206E-04 (-0.1549282E-06) number of electron 184.0000086 magnetization augmentation part 6.1479062 magnetization Broyden mixing: rms(total) = 0.11115E-03 rms(broyden)= 0.11099E-03 rms(prec ) = 0.12366E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7017 8.6430 6.3348 3.6824 2.6710 2.3405 2.3405 1.3587 1.3587 0.8953 0.8953 1.2598 1.2598 1.2140 1.0694 1.0694 0.3472 0.3472 0.9849 0.8645 0.8645 0.7796 0.7796 0.8000 0.8000 0.6423 0.6423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.31608389 -Hartree energ DENC = -20761.63242227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24528525 PAW double counting = 18923.95489028 -18779.48960195 entropy T*S EENTRO = 0.05035178 eigenvalues EBANDS = -2133.15120086 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46490829 eV energy without entropy = -383.51526006 energy(sigma->0) = -383.48169221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1293342E-04 (-0.6515424E-07) number of electron 184.0000086 magnetization augmentation part 6.1479074 magnetization Broyden mixing: rms(total) = 0.10549E-03 rms(broyden)= 0.10545E-03 rms(prec ) = 0.11451E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7130 8.7194 6.4399 4.0085 2.6499 2.2204 1.9553 1.9553 1.5444 1.5444 0.8952 0.8952 1.1474 1.1474 1.1618 1.0653 1.0653 0.3472 0.3472 0.8689 0.8689 0.8797 0.8797 0.7831 0.7831 0.7935 0.6425 0.6425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.31608389 -Hartree energ DENC = -20761.63571885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24526858 PAW double counting = 18923.99835125 -18779.53305147 entropy T*S EENTRO = 0.05035154 eigenvalues EBANDS = -2133.14791176 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46492122 eV energy without entropy = -383.51527276 energy(sigma->0) = -383.48170507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1002360E-04 (-0.4934865E-07) number of electron 184.0000086 magnetization augmentation part 6.1479124 magnetization Broyden mixing: rms(total) = 0.57545E-04 rms(broyden)= 0.57413E-04 rms(prec ) = 0.63813E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7584 8.7925 6.8738 4.5170 2.7516 2.4786 2.2630 2.2630 1.4151 1.4151 0.8952 0.8952 1.2334 1.2334 1.2392 1.0781 1.0781 0.3472 0.3472 0.8703 0.8703 0.9545 0.9545 0.7828 0.7828 0.8085 0.8085 0.6425 0.6425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.31608389 -Hartree energ DENC = -20761.63852484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24526781 PAW double counting = 18923.98650751 -18779.52120162 entropy T*S EENTRO = 0.05034716 eigenvalues EBANDS = -2133.14511674 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46493124 eV energy without entropy = -383.51527840 energy(sigma->0) = -383.48171363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.6828470E-05 (-0.3056755E-07) number of electron 184.0000086 magnetization augmentation part 6.1479124 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.31608389 -Hartree energ DENC = -20761.64097932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24529971 PAW double counting = 18924.01961901 -18779.55431572 entropy T*S EENTRO = 0.05034831 eigenvalues EBANDS = -2133.14269956 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46493807 eV energy without entropy = -383.51528638 energy(sigma->0) = -383.48172084 -------------------------------------------------------------------------------------------------------- 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 -57.5853 2 -57.4251 3 -57.9656 4 -57.6553 5 -57.5652 6 -58.0271 7 -93.0689 8 -93.5225 9 -93.0519 10 -92.7827 11 -92.7670 12 -93.1851 13 -93.5817 14 -93.1330 15 -92.8168 16 -92.7803 17 -79.3697 18 -79.7116 19 -80.4308 20 -80.2469 21 -79.5176 22 -79.8140 23 -80.5059 24 -80.3059 25 -71.9721 26 -72.2129 27 -72.2505 28 -71.9301 29 -72.1437 30 -72.3211 31 -41.7010 32 -41.6064 33 -43.4132 34 -41.2201 35 -41.1752 36 -41.2819 37 -41.7614 38 -41.7987 39 -41.7308 40 -44.7570 41 -44.6935 42 -39.7530 43 -39.7326 44 -39.6976 45 -39.7598 46 -39.7173 47 -39.7948 48 -42.9093 49 -42.9293 50 -42.8981 51 -42.9682 52 -41.7708 53 -41.6864 54 -43.5430 55 -41.4104 56 -41.3506 57 -41.4822 58 -41.8254 59 -41.8499 60 -41.7986 61 -44.8260 62 -44.7454 63 -39.9128 64 -39.8434 65 -39.8389 66 -39.8228 67 -39.7275 68 -39.7860 69 -42.9065 70 -42.9075 71 -43.0258 72 -43.0480 E-fermi : -5.1739 XC(G=0): -1.0311 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0693 2.00000 2 -25.0085 2.00000 3 -24.5229 2.00000 4 -24.4527 2.00000 5 -24.1628 2.00000 6 -24.0625 2.00000 7 -23.6523 2.00000 8 -23.5304 2.00000 9 -20.5134 2.00000 10 -20.5085 2.00000 11 -20.3242 2.00000 12 -20.3194 2.00000 13 -19.5427 2.00000 14 -19.5328 2.00000 15 -17.3023 2.00000 16 -17.2268 2.00000 17 -16.8181 2.00000 18 -16.6993 2.00000 19 -16.4168 2.00000 20 -16.2756 2.00000 21 -13.7189 2.00000 22 -13.5940 2.00000 23 -13.3750 2.00000 24 -13.2286 2.00000 25 -12.8052 2.00000 26 -12.7542 2.00000 27 -12.5706 2.00000 28 -12.5132 2.00000 29 -12.2643 2.00000 30 -12.1356 2.00000 31 -11.7032 2.00000 32 -11.6258 2.00000 33 -11.4357 2.00000 34 -11.3535 2.00000 35 -11.3058 2.00000 36 -11.3031 2.00000 37 -10.5625 2.00000 38 -10.5141 2.00000 39 -10.2498 2.00000 40 -10.1737 2.00000 41 -10.0190 2.00000 42 -9.9217 2.00000 43 -9.8584 2.00000 44 -9.7824 2.00000 45 -9.6593 2.00000 46 -9.6373 2.00000 47 -9.5523 2.00000 48 -9.5224 2.00000 49 -9.4473 2.00000 50 -9.3912 2.00000 51 -9.2853 2.00000 52 -9.1913 2.00000 53 -9.1637 2.00000 54 -9.1014 2.00000 55 -9.0783 2.00000 56 -8.9397 2.00000 57 -8.8115 2.00000 58 -8.7138 2.00000 59 -8.6406 2.00000 60 -8.6326 2.00000 61 -8.4734 2.00000 62 -8.4409 2.00000 63 -8.2232 2.00000 64 -8.1780 2.00000 65 -8.1082 2.00000 66 -8.0703 2.00000 67 -7.9255 2.00000 68 -7.9223 2.00000 69 -7.8649 2.00000 70 -7.7901 2.00000 71 -7.5284 2.00000 72 -7.4616 2.00000 73 -7.4349 2.00000 74 -7.3501 2.00000 75 -7.1939 2.00000 76 -7.1092 2.00000 77 -7.0607 2.00000 78 -7.0405 2.00000 79 -6.8798 2.00000 80 -6.8525 2.00000 81 -6.7735 2.00000 82 -6.7301 2.00000 83 -6.7117 2.00000 84 -6.5651 2.00000 85 -6.0976 2.00000 86 -6.0492 2.00000 87 -5.9516 2.00000 88 -5.8911 2.00000 89 -5.3843 2.05943 90 -5.3842 2.05936 91 -5.3341 1.98048 92 -5.3086 1.90072 93 -0.8342 -0.00000 94 -0.7634 -0.00000 95 -0.3712 -0.00000 96 -0.3113 -0.00000 97 -0.1958 -0.00000 98 -0.1075 -0.00000 99 -0.0474 -0.00000 100 -0.0152 -0.00000 101 0.1490 -0.00000 102 0.2531 0.00000 103 0.2874 0.00000 104 0.3426 0.00000 105 0.3853 0.00000 106 0.4093 0.00000 107 0.5249 0.00000 108 0.5365 0.00000 109 0.5608 0.00000 110 0.6132 0.00000 111 0.6534 0.00000 112 0.6695 0.00000 113 0.6796 0.00000 114 0.7046 0.00000 115 0.7524 0.00000 116 0.7814 0.00000 117 0.8066 0.00000 118 0.8216 0.00000 119 0.8407 0.00000 120 0.8567 0.00000 121 0.9131 0.00000 122 0.9236 0.00000 123 0.9356 0.00000 124 1.0510 0.00000 125 1.0646 0.00000 126 1.0842 0.00000 127 1.0975 0.00000 128 1.1186 0.00000 129 1.1629 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 10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.537 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005 0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005 0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435 -0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009 -0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.654 0.003 0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641 total augmentation occupancy for first ion, spin component: 1 7.247 -3.070 0.102 0.204 -0.037 0.015 0.032 -0.006 -3.070 1.328 -0.077 -0.160 0.036 -0.008 -0.018 0.004 0.102 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.204 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.037 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.032 -0.018 -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 5001.23500 3982.59973 5420.46857 646.43935 -455.60517 1354.23881 Hartree 6977.20693 6117.36661 7667.06570 546.00254 -383.60586 1302.82351 E(xc) -723.83347 -724.13805 -723.92317 0.27459 -0.29908 -0.05633 Local -13969.94748-12089.07600-15054.87126 -1184.54182 817.50241 -2658.76409 n-local -65.26932 -62.94359 -64.75971 0.01735 -0.23782 -1.26626 augment 10.94772 10.20103 10.07986 -0.36326 1.46303 -0.05849 Kinetic 2746.17624 2742.18028 2722.09035 -7.51239 20.79971 3.49164 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.7216339 -11.0472477 -11.0869201 0.3163643 0.0172070 0.4087846 in kB -1.9086621 -1.9666278 -1.9736902 0.0563191 0.0030632 0.0727717 external PRESSURE = -1.9496600 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 ----------------------------------------------------------------------------------------------- 0.978E+02 -.309E+02 -.107E+03 -.966E+02 0.295E+02 0.103E+03 -.116E+01 0.137E+01 0.329E+01 0.228E-04 -.474E-05 0.260E-04 0.567E+02 0.183E+03 0.278E+02 -.563E+02 -.180E+03 -.276E+02 -.305E+00 -.302E+01 -.266E+00 0.634E-04 -.109E-04 -.967E-05 0.153E+03 0.112E+03 0.248E+02 -.152E+03 -.109E+03 -.246E+02 -.165E+01 -.260E+01 -.248E+00 0.143E-04 0.180E-04 0.680E-05 -.129E+03 -.301E+02 -.105E+03 0.127E+03 0.303E+02 0.102E+03 0.267E+01 -.175E+00 0.258E+01 -.348E-04 0.256E-04 -.940E-05 0.711E+02 -.605E+02 -.941E+02 -.683E+02 0.599E+02 0.928E+02 -.276E+01 0.765E+00 0.131E+01 -.169E-03 0.398E-04 -.926E-04 0.530E+02 -.150E+03 -.633E+02 -.508E+02 0.149E+03 0.621E+02 -.221E+01 0.166E+01 0.125E+01 -.416E-04 -.792E-04 0.431E-04 0.833E+02 0.549E+02 -.108E+01 -.854E+02 -.567E+02 -.505E+00 0.217E+01 0.182E+01 0.158E+01 0.257E-04 -.164E-04 -.336E-04 0.116E+03 0.230E+02 -.219E+02 -.116E+03 -.259E+02 0.235E+02 0.157E+00 0.287E+01 -.163E+01 0.108E-04 -.157E-06 0.353E-04 -.238E+02 -.159E+03 0.266E+02 0.255E+02 0.162E+03 -.278E+02 -.163E+01 -.246E+01 0.120E+01 0.283E-03 0.236E-04 -.159E-04 -.463E+02 0.961E+02 0.766E+02 0.479E+02 -.970E+02 -.775E+02 -.159E+01 0.850E+00 0.916E+00 0.114E-03 0.389E-03 0.535E-04 0.169E+02 0.163E+03 -.760E+02 -.170E+02 -.165E+03 0.774E+02 0.195E+00 0.217E+01 -.142E+01 0.131E-03 0.466E-04 -.187E-03 -.350E+02 -.509E+02 -.469E+02 0.333E+02 0.536E+02 0.474E+02 0.171E+01 -.270E+01 -.472E+00 -.884E-04 0.980E-04 -.443E-04 -.417E+02 -.890E+02 -.563E+02 0.396E+02 0.886E+02 0.590E+02 0.205E+01 0.377E+00 -.262E+01 -.111E-04 -.397E-04 -.840E-05 -.209E+03 0.102E+03 0.502E+02 0.211E+03 -.104E+03 -.517E+02 -.195E+01 0.230E+01 0.149E+01 0.199E-03 0.187E-03 -.987E-05 0.532E+02 0.101E+03 0.885E+02 -.550E+02 -.102E+03 -.901E+02 0.182E+01 0.358E+00 0.157E+01 -.212E-03 0.306E-04 -.108E-03 0.745E+02 0.111E+03 -.101E+03 -.759E+02 -.112E+03 0.103E+03 0.140E+01 0.177E+00 -.197E+01 -.719E-04 0.656E-04 0.233E-03 -.867E+02 -.655E+02 0.261E+03 0.123E+03 0.629E+02 -.271E+03 -.361E+02 0.255E+01 0.104E+02 0.882E-04 -.458E-04 0.364E-04 0.750E+02 -.557E+02 -.104E+03 -.819E+02 0.528E+02 0.121E+03 0.693E+01 0.288E+01 -.177E+02 0.172E-03 -.544E-05 -.814E-04 0.638E+02 -.111E+03 0.243E+03 -.300E+02 0.102E+03 -.241E+03 -.338E+02 0.876E+01 -.169E+01 0.375E-04 -.528E-04 0.868E-05 0.233E+03 -.228E+03 -.516E+02 -.217E+03 0.261E+03 0.430E+02 -.158E+02 -.332E+02 0.863E+01 0.240E-04 -.358E-04 0.735E-04 -.348E+02 0.216E+02 0.293E+03 0.197E+02 -.503E+02 -.312E+03 0.151E+02 0.288E+02 0.186E+02 -.135E-03 0.683E-04 0.849E-06 -.207E+03 0.460E+02 -.840E+02 0.212E+03 -.443E+02 0.987E+02 -.532E+01 -.167E+01 -.147E+02 0.802E-05 0.236E-03 -.952E-05 -.853E+02 -.119E+03 0.250E+03 0.746E+02 0.867E+02 -.256E+03 0.108E+02 0.327E+02 0.558E+01 -.332E-04 -.905E-04 0.754E-05 -.309E+03 -.172E+03 -.280E+02 0.335E+03 0.158E+03 0.466E+01 -.264E+02 0.139E+02 0.233E+02 -.956E-04 -.155E-03 0.295E-05 -.551E+01 0.498E+02 -.599E+01 0.535E+01 -.514E+02 0.638E+01 0.120E+00 0.165E+01 -.378E+00 0.300E-03 0.162E-03 -.134E-03 0.971E+02 0.411E+02 -.203E+03 -.959E+02 -.564E+02 0.206E+03 -.114E+01 0.152E+02 -.310E+01 0.943E-04 0.106E-03 -.122E-03 0.144E+02 -.120E+03 0.697E+02 -.279E+02 0.120E+03 -.743E+02 0.135E+02 -.167E+00 0.454E+01 -.284E-03 0.136E-03 -.940E-04 -.397E+02 0.129E+03 -.168E+00 0.386E+02 -.130E+03 0.613E+00 0.110E+01 0.668E+00 -.442E+00 -.930E-04 0.149E-03 0.536E-04 -.678E+02 0.789E+02 -.211E+03 0.545E+02 -.842E+02 0.217E+03 0.133E+02 0.530E+01 -.605E+01 0.655E-04 0.119E-03 0.879E-04 -.729E+02 0.183E+03 0.100E+03 0.590E+02 -.184E+03 -.106E+03 0.139E+02 0.119E+01 0.592E+01 -.674E-04 0.278E-04 -.155E-04 0.438E+02 0.278E+02 -.719E+02 -.455E+02 -.305E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 0.506E-06 0.438E-05 0.848E-05 0.903E+01 -.737E+02 -.428E+02 -.790E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.322E-05 -.295E-05 0.849E-05 0.454E+02 -.462E+02 0.774E+02 -.515E+02 0.495E+02 -.814E+02 0.615E+01 -.334E+01 0.395E+01 0.170E-04 -.820E-05 0.352E-05 0.264E+02 0.631E+02 -.495E+02 -.271E+02 -.654E+02 0.543E+02 0.715E+00 0.229E+01 -.482E+01 0.160E-04 -.400E-05 -.347E-05 -.364E+02 0.599E+02 0.339E+02 0.410E+02 -.618E+02 -.358E+02 -.466E+01 0.189E+01 0.197E+01 0.150E-04 -.412E-05 0.360E-05 0.492E+02 0.582E+02 0.412E+02 -.531E+02 -.600E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.142E-04 -.344E-05 -.244E-05 0.716E+02 0.144E+02 0.468E+02 -.755E+02 -.138E+02 -.505E+02 0.388E+01 -.547E+00 0.367E+01 -.377E-05 0.486E-05 -.844E-05 0.564E+02 0.406E+02 -.475E+02 -.587E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.151E-05 0.418E-05 0.165E-04 0.280E+01 0.677E+02 0.277E+02 0.446E+00 -.716E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 0.130E-04 -.184E-05 -.388E-05 0.641E+02 -.602E+02 0.933E+02 -.687E+02 0.642E+02 -.990E+02 0.458E+01 -.401E+01 0.566E+01 -.186E-05 -.199E-05 -.119E-04 0.113E+03 0.294E+00 -.450E+02 -.120E+03 -.217E+01 0.484E+02 0.737E+01 0.187E+01 -.337E+01 0.679E-05 -.270E-05 0.137E-04 -.122E+02 -.344E+02 0.487E+02 0.132E+02 0.352E+02 -.515E+02 -.102E+01 -.862E+00 0.286E+01 0.542E-04 -.263E-05 0.301E-04 0.827E+01 -.627E+02 -.271E+02 -.833E+01 0.652E+02 0.290E+02 0.605E-01 -.245E+01 -.190E+01 0.496E-04 -.651E-05 -.131E-04 -.122E+02 0.413E+02 -.854E+01 0.137E+02 -.434E+02 0.101E+02 -.147E+01 0.213E+01 -.159E+01 -.362E-04 0.725E-04 -.298E-04 -.627E+01 0.228E+02 0.569E+02 0.639E+01 -.235E+02 -.599E+02 -.123E+00 0.729E+00 0.299E+01 0.323E-05 0.592E-04 0.616E-04 0.262E+02 0.599E+02 -.164E+01 -.281E+02 -.620E+02 0.391E+00 0.194E+01 0.205E+01 0.125E+01 0.185E-04 -.201E-05 -.321E-04 -.164E+02 0.440E+02 -.318E+02 0.188E+02 -.455E+02 0.331E+02 -.247E+01 0.146E+01 -.124E+01 0.205E-04 0.187E-04 -.436E-04 0.862E+02 -.191E+02 -.262E+02 -.929E+02 0.214E+02 0.251E+02 0.674E+01 -.224E+01 0.112E+01 -.156E-04 0.205E-04 -.121E-04 -.184E+02 -.432E+02 -.788E+02 0.218E+02 0.474E+02 0.835E+02 -.338E+01 -.420E+01 -.474E+01 0.258E-04 0.342E-04 0.100E-05 -.399E+02 -.386E+02 0.700E+02 0.446E+02 0.407E+02 -.748E+02 -.478E+01 -.216E+01 0.489E+01 -.165E-03 -.538E-04 0.141E-03 0.207E+01 -.543E+02 -.591E+02 -.980E+00 0.575E+02 0.653E+02 -.117E+01 -.320E+01 -.632E+01 -.544E-04 -.869E-04 -.188E-03 -.208E+02 -.105E+02 -.859E+02 0.202E+02 0.106E+02 0.911E+02 0.552E+00 -.104E+00 -.523E+01 -.119E-04 0.881E-05 0.607E-05 -.940E+02 0.160E+02 -.784E+01 0.989E+02 -.179E+02 0.699E+01 -.490E+01 0.182E+01 0.844E+00 -.612E-05 0.475E-05 -.485E-05 -.367E+02 -.629E+02 0.746E+02 0.397E+02 0.697E+02 -.775E+02 -.297E+01 -.686E+01 0.287E+01 -.152E-04 0.447E-07 0.278E-05 0.135E+02 -.451E+01 -.821E+02 -.135E+02 0.351E+01 0.876E+02 0.321E-01 0.101E+01 -.532E+01 -.265E-04 0.179E-04 -.451E-05 0.385E+02 0.245E+02 0.364E+01 -.417E+02 -.282E+02 -.597E+01 0.326E+01 0.368E+01 0.237E+01 -.822E-04 0.187E-04 -.545E-04 0.391E+02 -.665E+02 -.109E+02 -.412E+02 0.713E+02 0.101E+02 0.211E+01 -.479E+01 0.774E+00 -.386E-04 -.970E-05 -.198E-04 0.109E+02 -.821E+02 0.139E+02 -.110E+02 0.871E+02 -.161E+02 0.168E+00 -.493E+01 0.214E+01 -.710E-05 -.310E-04 0.107E-04 0.398E+01 -.356E+02 -.736E+02 -.375E+01 0.361E+02 0.789E+02 -.230E+00 -.556E+00 -.532E+01 -.937E-05 -.182E-04 0.158E-04 0.618E+02 -.152E+02 -.444E+00 -.665E+02 0.129E+02 -.658E+00 0.474E+01 0.232E+01 0.110E+01 -.772E-05 -.221E-04 0.694E-05 -.358E+02 -.890E+02 0.868E+02 0.379E+02 0.953E+02 -.918E+02 -.205E+01 -.627E+01 0.504E+01 -.867E-05 -.263E-04 -.112E-05 -.374E+02 -.903E+02 -.710E+02 0.378E+02 0.964E+02 0.767E+02 -.339E+00 -.605E+01 -.568E+01 -.129E-04 -.435E-04 -.851E-05 -.470E+02 0.151E+02 0.513E+02 0.477E+02 -.153E+02 -.543E+02 -.725E+00 0.158E+00 0.298E+01 0.305E-04 0.358E-04 -.149E-04 -.716E+02 0.256E+02 -.192E+02 0.741E+02 -.265E+02 0.209E+02 -.244E+01 0.843E+00 -.171E+01 0.358E-04 0.140E-04 0.133E-04 0.369E+02 0.444E+02 -.144E-02 -.396E+02 -.458E+02 0.985E+00 0.263E+01 0.134E+01 -.985E+00 -.627E-04 0.416E-05 -.223E-06 0.649E+01 0.178E+01 0.527E+02 -.703E+01 0.408E-02 -.552E+02 0.537E+00 -.179E+01 0.249E+01 -.397E-04 0.384E-04 -.137E-04 0.363E+02 -.227E+01 -.284E+02 -.386E+02 0.429E+01 0.286E+02 0.232E+01 -.201E+01 -.192E+00 -.339E-04 0.330E-04 0.300E-05 0.181E+02 0.575E+02 -.252E+02 -.192E+02 -.603E+02 0.256E+02 0.110E+01 0.286E+01 -.390E+00 -.199E-04 -.144E-06 0.149E-04 -.288E+02 -.579E+02 -.553E+02 0.301E+02 0.648E+02 0.570E+02 -.133E+01 -.687E+01 -.167E+01 0.333E-05 0.132E-04 0.135E-05 -.761E+02 0.574E+02 -.449E+02 0.817E+02 -.615E+02 0.464E+02 -.567E+01 0.414E+01 -.147E+01 0.631E-05 0.205E-04 0.277E-06 -.705E+02 0.118E+02 0.648E+02 0.756E+02 -.103E+02 -.696E+02 -.515E+01 -.153E+01 0.477E+01 0.341E-04 0.166E-04 -.217E-04 -.353E+02 0.833E+02 -.330E+02 0.373E+02 -.888E+02 0.373E+02 -.195E+01 0.539E+01 -.432E+01 0.987E-05 -.280E-04 0.258E-04 ----------------------------------------------------------------------------------------------- 0.394E+02 -.589E+02 -.315E+02 0.142E-12 0.995E-13 -.178E-12 -.394E+02 0.589E+02 0.315E+02 0.336E-04 0.148E-02 -.411E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.30761 10.55505 4.77324 -0.000419 0.004208 -0.008740 7.86651 7.95197 4.04022 0.007501 -0.002099 0.003911 3.96064 9.13100 3.29207 0.002507 -0.002394 -0.002012 19.49829 12.76083 7.41709 0.004720 0.015261 0.007129 16.60245 11.60645 7.43685 0.044447 0.078671 -0.003373 18.00002 15.50336 7.41495 -0.001476 -0.009681 0.005835 7.92555 9.81553 4.14562 0.000154 0.004412 0.002122 4.90662 10.72555 3.55836 0.002543 -0.004534 -0.002263 10.66919 10.79988 5.28664 0.002588 -0.007516 0.002416 13.34315 9.51057 5.29730 -0.023006 -0.059625 -0.012706 11.09999 8.45726 7.15326 0.006132 0.002759 -0.004482 18.31431 11.48423 6.69934 0.009414 0.020862 -0.013455 19.42791 14.49426 6.74464 -0.021297 -0.014739 -0.009471 19.22271 8.43158 6.64437 0.003323 0.022086 0.005612 17.27580 6.40392 5.58837 0.007251 0.004299 -0.005663 17.12292 7.32241 8.51364 -0.000533 -0.002810 0.005518 8.30408 10.47916 2.67910 -0.004902 -0.023551 0.000765 9.12458 10.22106 5.21054 -0.002473 0.000891 -0.008341 5.64164 11.24144 2.14389 0.007787 -0.003447 0.006130 3.84622 11.94819 3.96147 0.012567 -0.004246 0.003153 18.24445 11.64969 5.05336 -0.012153 0.024093 0.011255 18.90414 9.99010 7.06255 0.025247 -0.036433 0.004519 19.29798 14.27900 5.08741 0.016665 0.003360 0.000070 20.85576 15.32099 6.97941 0.011393 0.018740 0.006109 11.71212 9.54123 5.91089 -0.033392 0.005184 0.012258 10.22672 9.21389 8.43406 -0.013663 -0.006475 -0.007205 14.00011 11.10334 5.38876 -0.013432 0.072978 -0.049042 17.86279 7.38836 6.91592 -0.005621 -0.001128 0.002543 18.17895 7.69738 9.81784 -0.000549 -0.012488 -0.001089 18.32748 5.15002 5.02926 -0.003260 0.013620 -0.014844 5.95930 9.98309 5.65047 -0.001040 -0.002523 -0.001491 6.54237 11.57170 5.13602 0.005338 0.002927 -0.004001 7.53737 10.87965 2.21806 -0.005742 0.005190 -0.009916 7.71203 7.49279 5.02833 -0.001577 -0.004074 -0.006071 8.81843 7.57189 3.63852 -0.007333 -0.003447 0.005793 7.06354 7.60979 3.36983 -0.004453 -0.000263 -0.000862 3.16509 9.25426 2.54117 0.000277 0.004026 -0.000084 3.49467 8.77561 4.22462 -0.002711 0.002169 0.002584 4.63298 8.33482 2.93756 -0.004981 0.002861 0.002492 5.08733 11.70347 1.49570 -0.010132 0.007747 -0.007381 2.99505 11.70113 4.35275 -0.010821 -0.008190 0.007700 11.16110 11.19889 3.93799 -0.001038 0.002681 0.007433 10.63537 11.97649 6.20248 0.000295 0.003711 0.002915 14.06555 8.46231 6.08757 -0.006101 0.019622 -0.014670 13.40816 9.16386 3.84661 -0.002933 -0.013403 -0.012238 10.15564 7.47403 6.54903 0.002009 0.002541 -0.001920 12.28419 7.77253 7.74255 0.001806 -0.002064 -0.003787 9.27798 9.54319 8.27008 0.002103 -0.001737 -0.000195 10.70698 9.82115 9.09426 -0.001788 0.006243 0.003499 14.69013 11.40366 4.70088 -0.040828 -0.026679 0.031451 14.17660 11.54811 6.28810 -0.080507 -0.019390 -0.096250 19.37412 12.79196 8.51351 0.004686 -0.001396 -0.007277 20.51993 12.38506 7.23049 0.011817 0.005591 -0.001542 18.61456 12.49755 4.72638 -0.011356 -0.022289 0.008719 16.60622 11.40834 8.51649 0.013673 0.002150 0.091538 15.94252 10.86820 6.95905 0.086865 -0.034117 0.035771 16.16812 12.60712 7.27178 0.034446 -0.044088 0.020233 17.97748 16.51164 6.97443 -0.000917 0.011970 -0.006124 18.06180 15.61345 8.50919 -0.001002 0.002861 -0.002406 17.03788 15.01969 7.18710 0.006006 0.007289 0.001759 19.53918 15.02687 4.51807 0.000318 -0.004153 -0.000435 20.86644 16.02202 7.64866 0.001714 -0.002018 -0.004357 19.56920 8.33082 5.19302 0.000102 0.003618 0.004511 20.39834 8.02436 7.46602 0.005225 0.002381 0.005625 16.02311 5.76368 6.08131 -0.002134 0.001443 -0.001028 17.03122 7.26122 4.39436 -0.001048 -0.002708 0.002125 16.00727 8.30996 8.60627 -0.004967 -0.001543 0.005679 16.60650 5.93383 8.68893 0.004883 -0.004127 -0.001393 18.37645 8.66901 10.04191 0.002668 0.009680 -0.000259 18.98951 7.11511 10.01412 0.000846 0.004501 0.003238 19.06606 5.37132 4.36528 -0.008243 -0.000711 0.000244 18.61389 4.39477 5.64776 -0.001490 -0.012538 0.003718 ----------------------------------------------------------------------------------- total drift: -0.008719 -0.008651 0.012324 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4649380726 eV energy without entropy= -383.5152863842 energy(sigma->0) = -383.48172084 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.673 1.507 0.017 2.197 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.948 9 0.677 0.961 0.266 1.904 10 0.679 0.985 0.239 1.903 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.336 1.962 13 0.672 0.959 0.318 1.949 14 0.673 0.966 0.274 1.914 15 0.679 0.981 0.236 1.895 16 0.679 0.979 0.237 1.896 17 1.244 2.949 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 2.954 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.948 0.010 4.202 22 1.234 2.978 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.194 0.006 3.174 26 0.963 2.234 0.014 3.212 27 0.964 2.235 0.014 3.213 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 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 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 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563010. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7978. 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): 699.162 User time (sec): 626.961 System time (sec): 72.202 Elapsed time (sec): 701.573 Maximum memory used (kb): 1305576. Average memory used (kb): N/A Minor page faults: 376041 Major page faults: 0 Voluntary context switches: 12796