vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 06:29:20 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 0.235 0.524 0.351- 31 1.10 32 1.12 8 1.81 7 1.82 2 0.289 0.390 0.319- 34 1.09 36 1.10 35 1.10 7 1.88 3 0.157 0.450 0.256- 39 1.10 37 1.11 38 1.12 8 1.86 4 0.691 0.667 0.452- 53 1.15 12 1.52 5 0.685 0.629 0.756- 6 0.575 0.778 0.447- 60 1.13 59 1.13 58 1.14 13 2.05 7 0.286 0.484 0.315- 18 1.69 17 1.74 1 1.82 2 1.88 8 0.189 0.529 0.273- 20 1.62 19 1.69 1 1.81 3 1.86 9 0.374 0.544 0.388- 42 1.32 43 1.50 18 1.63 25 1.96 10 0.392 0.422 0.220- 11 0.388 0.410 0.535- 46 1.54 47 1.55 26 1.75 25 1.88 12 0.664 0.608 0.489- 52 1.12 4 1.52 13 0.633 0.739 0.397- 24 1.70 23 1.73 6 2.05 14 0.623 0.419 0.414- 64 1.37 63 1.70 22 1.80 28 1.90 15 0.553 0.327 0.341- 28 1.39 65 1.47 66 1.52 30 1.91 16 0.547 0.371 0.550- 29 1.34 67 1.60 68 1.68 17 0.296 0.490 0.201- 33 1.17 7 1.74 18 0.321 0.527 0.384- 9 1.63 7 1.69 19 0.215 0.572 0.192- 40 1.04 8 1.69 20 0.153 0.577 0.321- 41 1.03 8 1.62 21 0.540 0.610 0.392- 22 0.643 0.504 0.426- 14 1.80 23 0.636 0.712 0.288- 61 1.08 13 1.73 24 0.671 0.801 0.416- 62 0.95 13 1.70 25 0.382 0.450 0.422- 11 1.88 9 1.96 26 0.359 0.452 0.620- 48 1.01 49 1.05 11 1.75 27 0.236 0.627 0.955- 28 0.569 0.370 0.407- 15 1.39 14 1.90 29 0.584 0.388 0.593- 69 1.09 70 1.13 16 1.34 30 0.581 0.255 0.278- 72 1.01 71 1.01 15 1.91 31 0.225 0.496 0.411- 1 1.10 32 0.248 0.575 0.371- 1 1.12 33 0.278 0.540 0.179- 17 1.17 34 0.282 0.362 0.379- 2 1.09 35 0.320 0.366 0.293- 2 1.10 36 0.262 0.378 0.273- 2 1.10 37 0.130 0.462 0.208- 3 1.11 38 0.141 0.439 0.322- 3 1.12 39 0.176 0.406 0.236- 3 1.10 40 0.191 0.584 0.144- 19 1.04 41 0.122 0.564 0.344- 20 1.03 42 0.389 0.557 0.307- 9 1.32 43 0.383 0.594 0.460- 9 1.50 44 0.493 0.509 0.375- 45 0.442 0.318 0.185- 46 0.359 0.355 0.492- 11 1.54 47 0.436 0.385 0.553- 11 1.55 48 0.332 0.474 0.594- 26 1.01 49 0.375 0.493 0.650- 26 1.05 50 0.436 0.501 0.275- 51 0.146 0.634 0.058- 52 0.640 0.648 0.513- 12 1.12 53 0.728 0.675 0.458- 4 1.15 54 0.576 0.611 0.289- 55 0.657 0.681 0.840- 56 0.805 0.422 0.770- 57 0.578 0.571 0.560- 58 0.573 0.831 0.418- 6 1.14 59 0.578 0.787 0.521- 6 1.13 60 0.540 0.761 0.439- 6 1.13 61 0.627 0.754 0.247- 23 1.08 62 0.669 0.820 0.474- 24 0.95 63 0.626 0.421 0.300- 14 1.70 64 0.661 0.404 0.461- 14 1.37 65 0.511 0.296 0.369- 15 1.47 66 0.543 0.370 0.260- 15 1.52 67 0.506 0.419 0.574- 16 1.60 68 0.528 0.293 0.544- 16 1.68 69 0.582 0.433 0.634- 29 1.09 70 0.610 0.362 0.636- 29 1.13 71 0.605 0.273 0.239- 30 1.01 72 0.589 0.215 0.316- 30 1.01 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) 0.234941870 0.524277620 0.351384530 0.289326300 0.390421720 0.318656320 0.156935350 0.450325680 0.256291380 0.690535170 0.666905570 0.452096000 0.684792990 0.628588920 0.755869880 0.575475680 0.778410490 0.446763670 0.286321540 0.484092310 0.314735900 0.189172580 0.528542800 0.273266650 0.373745240 0.544082310 0.387605340 0.392142390 0.422448450 0.219718220 0.387970430 0.409997170 0.534960780 0.664005690 0.608001240 0.488667180 0.633275710 0.739113150 0.396959460 0.623264650 0.419340250 0.413909290 0.553076140 0.327341780 0.341426780 0.547010100 0.371416650 0.550056060 0.296474410 0.490374760 0.200558060 0.320581060 0.526599660 0.384226410 0.214799360 0.571763930 0.191520860 0.152991040 0.577267950 0.320653220 0.540373590 0.609848300 0.391852160 0.642797520 0.504035690 0.425795480 0.636099440 0.711906620 0.287698450 0.671170780 0.800604800 0.416109150 0.382176210 0.450280790 0.422163110 0.358923620 0.451514470 0.620026100 0.235683690 0.626947260 0.955402420 0.569205410 0.370023280 0.407275680 0.584459280 0.388454230 0.592801640 0.580573210 0.255117890 0.278265900 0.225287780 0.496087800 0.410981610 0.247679250 0.574703800 0.371130340 0.278252670 0.539728340 0.178755040 0.282320000 0.362039760 0.379023600 0.319701970 0.366438480 0.293120350 0.261865200 0.378284070 0.273208650 0.130066840 0.462290670 0.208246720 0.140526390 0.439307830 0.321640200 0.176165310 0.405934460 0.236089480 0.191111930 0.584311490 0.143791730 0.122115370 0.564037390 0.344224100 0.388916260 0.556636010 0.306987550 0.383421140 0.593545950 0.460373740 0.493095560 0.509184530 0.374574390 0.441901550 0.318313750 0.185382170 0.358825940 0.355344470 0.491818060 0.436004670 0.384611690 0.553019700 0.331871150 0.474169510 0.594220940 0.374681690 0.492644130 0.650175400 0.436286360 0.501031760 0.275001390 0.146264540 0.633868930 0.057820100 0.640476670 0.647694890 0.513041480 0.728223870 0.674647740 0.458428440 0.576289240 0.611004340 0.289102030 0.657455680 0.680792310 0.840370910 0.805335080 0.422279650 0.769962270 0.578075640 0.570982480 0.560425720 0.573052280 0.830698510 0.417508330 0.577872170 0.787234810 0.521172530 0.539775840 0.761385420 0.438631650 0.626942030 0.754358490 0.246708650 0.669473750 0.819907420 0.473887630 0.625501910 0.421054680 0.300384060 0.661130580 0.404418400 0.461432610 0.510693390 0.296136950 0.368779540 0.543105330 0.370026960 0.259997950 0.505857420 0.418841190 0.574494950 0.527945600 0.292794250 0.544143000 0.581819430 0.433053420 0.634497100 0.609831970 0.361767890 0.635772480 0.605411130 0.272624730 0.238932990 0.588747590 0.215038740 0.315829590 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) 0.23494187 0.52427762 0.35138453 0.28932630 0.39042172 0.31865632 0.15693535 0.45032568 0.25629138 0.69053517 0.66690557 0.45209600 0.68479299 0.62858892 0.75586988 0.57547568 0.77841049 0.44676367 0.28632154 0.48409231 0.31473590 0.18917258 0.52854280 0.27326665 0.37374524 0.54408231 0.38760534 0.39214239 0.42244845 0.21971822 0.38797043 0.40999717 0.53496078 0.66400569 0.60800124 0.48866718 0.63327571 0.73911315 0.39695946 0.62326465 0.41934025 0.41390929 0.55307614 0.32734178 0.34142678 0.54701010 0.37141665 0.55005606 0.29647441 0.49037476 0.20055806 0.32058106 0.52659966 0.38422641 0.21479936 0.57176393 0.19152086 0.15299104 0.57726795 0.32065322 0.54037359 0.60984830 0.39185216 0.64279752 0.50403569 0.42579548 0.63609944 0.71190662 0.28769845 0.67117078 0.80060480 0.41610915 0.38217621 0.45028079 0.42216311 0.35892362 0.45151447 0.62002610 0.23568369 0.62694726 0.95540242 0.56920541 0.37002328 0.40727568 0.58445928 0.38845423 0.59280164 0.58057321 0.25511789 0.27826590 0.22528778 0.49608780 0.41098161 0.24767925 0.57470380 0.37113034 0.27825267 0.53972834 0.17875504 0.28232000 0.36203976 0.37902360 0.31970197 0.36643848 0.29312035 0.26186520 0.37828407 0.27320865 0.13006684 0.46229067 0.20824672 0.14052639 0.43930783 0.32164020 0.17616531 0.40593446 0.23608948 0.19111193 0.58431149 0.14379173 0.12211537 0.56403739 0.34422410 0.38891626 0.55663601 0.30698755 0.38342114 0.59354595 0.46037374 0.49309556 0.50918453 0.37457439 0.44190155 0.31831375 0.18538217 0.35882594 0.35534447 0.49181806 0.43600467 0.38461169 0.55301970 0.33187115 0.47416951 0.59422094 0.37468169 0.49264413 0.65017540 0.43628636 0.50103176 0.27500139 0.14626454 0.63386893 0.05782010 0.64047667 0.64769489 0.51304148 0.72822387 0.67464774 0.45842844 0.57628924 0.61100434 0.28910203 0.65745568 0.68079231 0.84037091 0.80533508 0.42227965 0.76996227 0.57807564 0.57098248 0.56042572 0.57305228 0.83069851 0.41750833 0.57787217 0.78723481 0.52117253 0.53977584 0.76138542 0.43863165 0.62694203 0.75435849 0.24670865 0.66947375 0.81990742 0.47388763 0.62550191 0.42105468 0.30038406 0.66113058 0.40441840 0.46143261 0.51069339 0.29613695 0.36877954 0.54310533 0.37002696 0.25999795 0.50585742 0.41884119 0.57449495 0.52794560 0.29279425 0.54414300 0.58181943 0.43305342 0.63449710 0.60983197 0.36176789 0.63577248 0.60541113 0.27262473 0.23893299 0.58874759 0.21503874 0.31582959 position of ions in cartesian coordinates (Angst): 7.04825610 10.48555240 5.27076795 8.67978900 7.80843440 4.77984480 4.70806050 9.00651360 3.84437070 20.71605510 13.33811140 6.78144000 20.54378970 12.57177840 11.33804820 17.26427040 15.56820980 6.70145505 8.58964620 9.68184620 4.72103850 5.67517740 10.57085600 4.09899975 11.21235720 10.88164620 5.81408010 11.76427170 8.44896900 3.29577330 11.63911290 8.19994340 8.02441170 19.92017070 12.16002480 7.33000770 18.99827130 14.78226300 5.95439190 18.69793950 8.38680500 6.20863935 16.59228420 6.54683560 5.12140170 16.41030300 7.42833300 8.25084090 8.89423230 9.80749520 3.00837090 9.61743180 10.53199320 5.76339615 6.44398080 11.43527860 2.87281290 4.58973120 11.54535900 4.80979830 16.21120770 12.19696600 5.87778240 19.28392560 10.08071380 6.38693220 19.08298320 14.23813240 4.31547675 20.13512340 16.01209600 6.24163725 11.46528630 9.00561580 6.33244665 10.76770860 9.03028940 9.30039150 7.07051070 12.53894520 14.33103630 17.07616230 7.40046560 6.10913520 17.53377840 7.76908460 8.89202460 17.41719630 5.10235780 4.17398850 6.75863340 9.92175600 6.16472415 7.43037750 11.49407600 5.56695510 8.34758010 10.79456680 2.68132560 8.46960000 7.24079520 5.68535400 9.59105910 7.32876960 4.39680525 7.85595600 7.56568140 4.09812975 3.90200520 9.24581340 3.12370080 4.21579170 8.78615660 4.82460300 5.28495930 8.11868920 3.54134220 5.73335790 11.68622980 2.15687595 3.66346110 11.28074780 5.16336150 11.66748780 11.13272020 4.60481325 11.50263420 11.87091900 6.90560610 14.79286680 10.18369060 5.61861585 13.25704650 6.36627500 2.78073255 10.76477820 7.10688940 7.37727090 13.08014010 7.69223380 8.29529550 9.95613450 9.48339020 8.91331410 11.24045070 9.85288260 9.75263100 13.08859080 10.02063520 4.12502085 4.38793620 12.67737860 0.86730150 19.21430010 12.95389780 7.69562220 21.84671610 13.49295480 6.87642660 17.28867720 12.22008680 4.33653045 19.72367040 13.61584620 12.60556365 24.16005240 8.44559300 11.54943405 17.34226920 11.41964960 8.40638580 17.19156840 16.61397020 6.26262495 17.33616510 15.74469620 7.81758795 16.19327520 15.22770840 6.57947475 18.80826090 15.08716980 3.70062975 20.08421250 16.39814840 7.10831445 18.76505730 8.42109360 4.50576090 19.83391740 8.08836800 6.92148915 15.32080170 5.92273900 5.53169310 16.29315990 7.40053920 3.89996925 15.17572260 8.37682380 8.61742425 15.83836800 5.85588500 8.16214500 17.45458290 8.66106840 9.51745650 18.29495910 7.23535780 9.53658720 18.16233390 5.45249460 3.58399485 17.66242770 4.30077480 4.73744385 -------------------------------------------------------------------------------------------------------- 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 563003. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7971. 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 2382 Maximum index for augmentation-charges 1419 (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 : 312 total energy-change (2. order) : 0.1457399E+04 (-0.4202244E+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 = 12223.11224928 -Hartree energ DENC = -17897.02289800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 408.79382548 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00347096 eigenvalues EBANDS = -923.33059778 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1457.39906022 eV energy without entropy = 1457.40253117 energy(sigma->0) = 1457.40021720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1180107E+04 (-0.1114986E+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 = 12223.11224928 -Hartree energ DENC = -17897.02289800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 408.79382548 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06270258 eigenvalues EBANDS = -2103.50352307 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 277.29230847 eV energy without entropy = 277.22960589 energy(sigma->0) = 277.27140761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5608146E+03 (-0.5498260E+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 = 12223.11224928 -Hartree energ DENC = -17897.02289800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 408.79382548 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04916754 eigenvalues EBANDS = -2664.30457797 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -283.52228147 eV energy without entropy = -283.57144902 energy(sigma->0) = -283.53867065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7810212E+02 (-0.7543200E+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 = 12223.11224928 -Hartree energ DENC = -17897.02289800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 408.79382548 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02032514 eigenvalues EBANDS = -2742.37785237 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.62439828 eV energy without entropy = -361.64472342 energy(sigma->0) = -361.63117332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2320270E+01 (-0.2307688E+01) number of electron 184.0000089 magnetization augmentation part 7.7590531 magnetization Broyden mixing: rms(total) = 0.45250E+01 rms(broyden)= 0.45224E+01 rms(prec ) = 0.47699E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -17897.02289800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 408.79382548 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01690533 eigenvalues EBANDS = -2744.69470280 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.94466852 eV energy without entropy = -363.96157385 energy(sigma->0) = -363.95030363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.1382550E+01 (-0.4321751E+02) number of electron 184.0000088 magnetization augmentation part 4.2902049 magnetization Broyden mixing: rms(total) = 0.45669E+01 rms(broyden)= 0.45635E+01 rms(prec ) = 0.49346E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5035 0.5035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18352.25416676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 433.75124636 PAW double counting = 9538.36422929 -9392.52984393 entropy T*S EENTRO = -0.02302314 eigenvalues EBANDS = -2308.22451563 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.56211893 eV energy without entropy = -362.53909579 energy(sigma->0) = -362.55444455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.3562191E+02 (-0.1967196E+02) number of electron 184.0000088 magnetization augmentation part 5.2647563 magnetization Broyden mixing: rms(total) = 0.28056E+01 rms(broyden)= 0.28027E+01 rms(prec ) = 0.30434E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5366 0.6483 0.4250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18295.55570959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 432.59014920 PAW double counting = 10992.75939206 -10846.35540392 entropy T*S EENTRO = 0.05297560 eigenvalues EBANDS = -2328.78556657 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -326.94020834 eV energy without entropy = -326.99318394 energy(sigma->0) = -326.95786688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.9951546E+00 (-0.1727821E+02) number of electron 184.0000072 magnetization augmentation part 5.5607287 magnetization Broyden mixing: rms(total) = 0.25448E+01 rms(broyden)= 0.25421E+01 rms(prec ) = 0.27661E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6155 1.1521 0.3472 0.3472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18337.58809817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.29619845 PAW double counting = 12200.77394522 -12054.53809106 entropy T*S EENTRO = -0.08349811 eigenvalues EBANDS = -2287.15946499 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -325.94505378 eV energy without entropy = -325.86155567 energy(sigma->0) = -325.91722108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.1432299E+02 (-0.2000883E+01) number of electron 184.0000077 magnetization augmentation part 5.2496155 magnetization Broyden mixing: rms(total) = 0.17817E+01 rms(broyden)= 0.17780E+01 rms(prec ) = 0.19698E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5768 1.1824 0.4865 0.3191 0.3191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18387.29092803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 437.40907380 PAW double counting = 13998.40722133 -13852.38963391 entropy T*S EENTRO = -0.08169144 eigenvalues EBANDS = -2226.03005554 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -311.62205892 eV energy without entropy = -311.54036748 energy(sigma->0) = -311.59482844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.2591389E+01 (-0.4916777E+01) number of electron 184.0000081 magnetization augmentation part 5.0982835 magnetization Broyden mixing: rms(total) = 0.20614E+01 rms(broyden)= 0.20566E+01 rms(prec ) = 0.22949E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7198 1.6606 1.0166 0.3782 0.3782 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18405.11104125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 438.58161998 PAW double counting = 14511.73572294 -14365.82746424 entropy T*S EENTRO = 0.01922284 eigenvalues EBANDS = -2211.96546310 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -314.21344796 eV energy without entropy = -314.23267080 energy(sigma->0) = -314.21985557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.4054092E+00 (-0.3768245E+01) number of electron 184.0000085 magnetization augmentation part 5.1424852 magnetization Broyden mixing: rms(total) = 0.18948E+01 rms(broyden)= 0.18909E+01 rms(prec ) = 0.21264E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6873 1.9050 0.9851 0.3920 0.3408 0.3408 0.1602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18430.12000692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 440.55295646 PAW double counting = 15865.89509995 -15719.94348506 entropy T*S EENTRO = -0.01297954 eigenvalues EBANDS = -2189.34439689 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -314.61885712 eV energy without entropy = -314.60587758 energy(sigma->0) = -314.61453061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.2873748E+01 (-0.1026898E+01) number of electron 184.0000079 magnetization augmentation part 5.4205617 magnetization Broyden mixing: rms(total) = 0.16279E+01 rms(broyden)= 0.16238E+01 rms(prec ) = 0.18141E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6540 2.0525 0.9860 0.4725 0.3326 0.3326 0.2547 0.1475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18453.79146851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 441.29199280 PAW double counting = 16306.70346246 -16160.80257024 entropy T*S EENTRO = 0.09551899 eigenvalues EBANDS = -2163.59599961 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -311.74510924 eV energy without entropy = -311.84062823 energy(sigma->0) = -311.77694890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3771823E+00 (-0.5844209E+00) number of electron 184.0000081 magnetization augmentation part 4.9971759 magnetization Broyden mixing: rms(total) = 0.15289E+01 rms(broyden)= 0.15253E+01 rms(prec ) = 0.17102E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6009 2.0886 0.9792 0.3533 0.3533 0.3872 0.3593 0.1628 0.1234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18467.94299311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 442.01447791 PAW double counting = 16572.27665803 -16426.42863163 entropy T*S EENTRO = -0.01496746 eigenvalues EBANDS = -2149.62642552 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -311.36792690 eV energy without entropy = -311.35295944 energy(sigma->0) = -311.36293775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1166630E+01 (-0.4093291E+00) number of electron 184.0000079 magnetization augmentation part 5.2124132 magnetization Broyden mixing: rms(total) = 0.96175E+00 rms(broyden)= 0.95838E+00 rms(prec ) = 0.10608E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5484 2.0838 0.9636 0.3902 0.3902 0.3309 0.3309 0.1442 0.1511 0.1511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18472.89366571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 442.09216162 PAW double counting = 16638.96003082 -16493.10510678 entropy T*S EENTRO = 0.00368184 eigenvalues EBANDS = -2143.61235314 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.20129648 eV energy without entropy = -310.20497831 energy(sigma->0) = -310.20252376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1384783E+00 (-0.3832152E+00) number of electron 184.0000083 magnetization augmentation part 5.0007333 magnetization Broyden mixing: rms(total) = 0.14269E+01 rms(broyden)= 0.14247E+01 rms(prec ) = 0.16035E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5988 2.0725 0.9871 0.6895 0.6895 0.4120 0.3445 0.3445 0.1896 0.1515 0.1073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18473.12669653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 442.18119833 PAW double counting = 16648.93157364 -16503.07183549 entropy T*S EENTRO = -0.00909763 eigenvalues EBANDS = -2143.59887202 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.33977481 eV energy without entropy = -310.33067718 energy(sigma->0) = -310.33674226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.3975313E+00 (-0.1676491E+01) number of electron 184.0000086 magnetization augmentation part 5.2184080 magnetization Broyden mixing: rms(total) = 0.15911E+01 rms(broyden)= 0.15863E+01 rms(prec ) = 0.17760E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5587 2.0620 1.0068 0.7031 0.7031 0.3491 0.3491 0.3382 0.1961 0.1961 0.1467 0.0950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18483.40378217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 442.20242437 PAW double counting = 16674.73102229 -16528.84422330 entropy T*S EENTRO = 0.03007612 eigenvalues EBANDS = -2133.80677829 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.73730611 eV energy without entropy = -310.76738223 energy(sigma->0) = -310.74733148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.1822960E+00 (-0.4649856E+00) number of electron 184.0000081 magnetization augmentation part 5.2919448 magnetization Broyden mixing: rms(total) = 0.14838E+01 rms(broyden)= 0.14829E+01 rms(prec ) = 0.16830E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5571 2.1140 1.1139 0.7742 0.7742 0.3567 0.3567 0.3004 0.3004 0.1801 0.1801 0.1362 0.0982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18481.77005092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 442.21092446 PAW double counting = 16662.98165543 -16517.07454097 entropy T*S EENTRO = 0.00159100 eigenvalues EBANDS = -2135.62313602 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.91960214 eV energy without entropy = -310.92119314 energy(sigma->0) = -310.92013248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.4665088E+00 (-0.5321648E+00) number of electron 184.0000078 magnetization augmentation part 5.3633154 magnetization Broyden mixing: rms(total) = 0.13203E+01 rms(broyden)= 0.13191E+01 rms(prec ) = 0.14934E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5494 2.1494 1.0685 0.7212 0.7212 0.5340 0.5340 0.3385 0.3385 0.1822 0.1822 0.1520 0.1240 0.0966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18483.45304486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 442.37131987 PAW double counting = 16720.84974417 -16574.91244731 entropy T*S EENTRO = 0.06046541 eigenvalues EBANDS = -2133.72308553 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.45309337 eV energy without entropy = -310.51355878 energy(sigma->0) = -310.47324850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.6289284E+00 (-0.4593013E-01) number of electron 184.0000086 magnetization augmentation part 5.1221081 magnetization Broyden mixing: rms(total) = 0.12622E+01 rms(broyden)= 0.12596E+01 rms(prec ) = 0.14332E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5300 2.1818 0.9190 0.9190 0.6859 0.6859 0.4869 0.3494 0.3494 0.1969 0.1969 0.1491 0.0976 0.1012 0.1012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18493.26794996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 442.59040048 PAW double counting = 16775.05111614 -16629.10606100 entropy T*S EENTRO = -0.18886813 eigenvalues EBANDS = -2123.25675742 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -309.82416502 eV energy without entropy = -309.63529689 energy(sigma->0) = -309.76120897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8671919E-02 (-0.1206246E+00) number of electron 184.0000086 magnetization augmentation part 5.0321043 magnetization Broyden mixing: rms(total) = 0.12828E+01 rms(broyden)= 0.12821E+01 rms(prec ) = 0.14510E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5433 2.2435 1.1145 0.8228 0.8228 0.5573 0.5573 0.4495 0.3520 0.3520 0.2044 0.1920 0.1467 0.0985 0.1177 0.1177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18496.04724491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 442.65748050 PAW double counting = 16796.91773335 -16650.98449428 entropy T*S EENTRO = -0.15808539 eigenvalues EBANDS = -2120.57218109 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -309.83283693 eV energy without entropy = -309.67475154 energy(sigma->0) = -309.78014180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.2243029E+00 (-0.1812256E+00) number of electron 184.0000089 magnetization augmentation part 5.0884205 magnetization Broyden mixing: rms(total) = 0.79090E+00 rms(broyden)= 0.78839E+00 rms(prec ) = 0.89363E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5511 2.2218 1.3252 0.8587 0.8587 0.6832 0.4873 0.4873 0.3525 0.3525 0.2533 0.2533 0.2090 0.1484 0.0989 0.1140 0.1140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18503.47540185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 442.78435220 PAW double counting = 16823.96400644 -16678.01767595 entropy T*S EENTRO = -0.24200061 eigenvalues EBANDS = -2112.97576915 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -309.60853404 eV energy without entropy = -309.36653343 energy(sigma->0) = -309.52786717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5351037E-01 (-0.1706852E-01) number of electron 184.0000084 magnetization augmentation part 5.1787785 magnetization Broyden mixing: rms(total) = 0.67336E+00 rms(broyden)= 0.67241E+00 rms(prec ) = 0.74848E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5783 2.1982 1.4831 0.9542 0.9542 0.8459 0.4946 0.4946 0.5277 0.3544 0.3544 0.2454 0.2454 0.2032 0.1484 0.0988 0.1145 0.1145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18504.01873938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 442.78846982 PAW double counting = 16808.17175506 -16662.20565256 entropy T*S EENTRO = -0.16960283 eigenvalues EBANDS = -2112.47520866 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -309.55502367 eV energy without entropy = -309.38542084 energy(sigma->0) = -309.49848939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7336032E-01 (-0.6132961E-01) number of electron 184.0000079 magnetization augmentation part 5.2960936 magnetization Broyden mixing: rms(total) = 0.93179E+00 rms(broyden)= 0.93117E+00 rms(prec ) = 0.10561E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5972 2.1212 1.6865 0.8828 0.8828 0.9761 0.9761 0.4731 0.4731 0.4098 0.3512 0.3512 0.2436 0.2436 0.2020 0.1485 0.0988 0.1144 0.1144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18505.77746564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 442.78878937 PAW double counting = 16794.39104889 -16648.39866137 entropy T*S EENTRO = -0.03759666 eigenvalues EBANDS = -2110.94845346 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -309.62838399 eV energy without entropy = -309.59078733 energy(sigma->0) = -309.61585177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1566737E+00 (-0.8446762E-02) number of electron 184.0000081 magnetization augmentation part 5.1562309 magnetization Broyden mixing: rms(total) = 0.29498E+00 rms(broyden)= 0.29329E+00 rms(prec ) = 0.33017E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5701 2.0792 1.7591 0.9898 0.9898 0.8748 0.8748 0.4680 0.4680 0.4153 0.3501 0.3501 0.2442 0.2442 0.2020 0.1485 0.0988 0.1144 0.1144 0.0468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18510.53563074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 442.88466704 PAW double counting = 16791.09739284 -16645.09541540 entropy T*S EENTRO = -0.16849679 eigenvalues EBANDS = -2106.00818212 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -309.47171029 eV energy without entropy = -309.30321351 energy(sigma->0) = -309.41554470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5169577E-01 (-0.9738515E-03) number of electron 184.0000080 magnetization augmentation part 5.2089518 magnetization Broyden mixing: rms(total) = 0.48842E+00 rms(broyden)= 0.48822E+00 rms(prec ) = 0.54946E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5541 2.0965 1.7902 0.8783 0.8783 0.9526 0.9526 0.4707 0.4707 0.4160 0.3484 0.3484 0.2464 0.2464 0.2018 0.1485 0.0988 0.1144 0.1144 0.1541 0.1541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18510.83418218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 442.85325868 PAW double counting = 16786.13611173 -16640.13086966 entropy T*S EENTRO = -0.15319987 eigenvalues EBANDS = -2105.74847964 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -309.52340606 eV energy without entropy = -309.37020619 energy(sigma->0) = -309.47233944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) : 0.7646436E-02 (-0.5750034E-03) number of electron 184.0000081 magnetization augmentation part 5.2174170 magnetization Broyden mixing: rms(total) = 0.51791E+00 rms(broyden)= 0.51788E+00 rms(prec ) = 0.58393E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6155 2.0972 1.8114 1.0859 1.0859 1.1457 1.1457 0.6190 0.6190 0.4501 0.4501 0.3898 0.3544 0.3544 0.2408 0.2408 0.2036 0.1144 0.1144 0.0988 0.1483 0.1558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18511.14137904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 442.86315369 PAW double counting = 16786.43867511 -16640.43266091 entropy T*S EENTRO = -0.14630913 eigenvalues EBANDS = -2105.45119423 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -309.51575963 eV energy without entropy = -309.36945050 energy(sigma->0) = -309.46698992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3127466E-01 (-0.6689933E-01) number of electron 184.0000085 magnetization augmentation part 5.0746399 magnetization Broyden mixing: rms(total) = 0.58126E+00 rms(broyden)= 0.57941E+00 rms(prec ) = 0.66172E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6203 1.9608 1.9608 1.2734 1.2734 0.9933 0.9933 0.7628 0.7628 0.4609 0.4609 0.4668 0.3525 0.3525 0.2376 0.2376 0.2186 0.2186 0.1850 0.1484 0.1144 0.1144 0.0988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18517.69817283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 442.96811248 PAW double counting = 16783.81101026 -16637.80229719 entropy T*S EENTRO = -0.22217504 eigenvalues EBANDS = -2098.95746684 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -309.54703429 eV energy without entropy = -309.32485924 energy(sigma->0) = -309.47297594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7624083E-03 (-0.3261626E-02) number of electron 184.0000084 magnetization augmentation part 5.1006211 magnetization Broyden mixing: rms(total) = 0.49596E+00 rms(broyden)= 0.49582E+00 rms(prec ) = 0.56352E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6371 2.3249 2.3249 1.1335 1.1335 0.9738 0.9738 0.8787 0.7398 0.4546 0.4546 0.4598 0.4598 0.3539 0.3539 0.2996 0.2403 0.2403 0.2060 0.1144 0.1144 0.0988 0.1484 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18519.22022004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 442.97386162 PAW double counting = 16774.63882329 -16628.62601741 entropy T*S EENTRO = -0.23731668 eigenvalues EBANDS = -2097.43088235 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -309.54779669 eV energy without entropy = -309.31048002 energy(sigma->0) = -309.46869113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2474648E-01 (-0.3004272E-02) number of electron 184.0000084 magnetization augmentation part 5.1127240 magnetization Broyden mixing: rms(total) = 0.48627E+00 rms(broyden)= 0.48616E+00 rms(prec ) = 0.55118E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6458 2.5120 2.5120 1.0218 1.0218 0.9496 0.9496 0.8245 0.8245 0.6096 0.6096 0.4620 0.4620 0.4223 0.3540 0.3540 0.2742 0.2396 0.2396 0.2069 0.1484 0.0988 0.1144 0.1144 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18521.06545303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 443.00879515 PAW double counting = 16773.00557092 -16626.98432123 entropy T*S EENTRO = -0.25110057 eigenvalues EBANDS = -2095.59049634 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -309.52305022 eV energy without entropy = -309.27194965 energy(sigma->0) = -309.43935003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) : 0.2802003E-01 (-0.2182045E-01) number of electron 184.0000082 magnetization augmentation part 5.1745200 magnetization Broyden mixing: rms(total) = 0.12783E+00 rms(broyden)= 0.12549E+00 rms(prec ) = 0.14291E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6275 2.4624 2.4624 0.9947 0.9947 1.0346 1.0346 0.7050 0.7050 0.6873 0.6873 0.4656 0.4656 0.4279 0.3535 0.3535 0.2388 0.2388 0.2602 0.2602 0.2062 0.1144 0.1144 0.1484 0.0988 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18522.28724574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 443.01493626 PAW double counting = 16768.80741034 -16622.77813363 entropy T*S EENTRO = -0.26054590 eigenvalues EBANDS = -2094.34540639 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -309.49503019 eV energy without entropy = -309.23448429 energy(sigma->0) = -309.40818156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.2945944E-01 (-0.8043273E-03) number of electron 184.0000083 magnetization augmentation part 5.1843473 magnetization Broyden mixing: rms(total) = 0.21225E+00 rms(broyden)= 0.21201E+00 rms(prec ) = 0.24031E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6749 2.6046 2.6046 1.1999 1.1999 1.0174 1.0174 0.9003 0.9003 0.8112 0.8112 0.4578 0.4578 0.4564 0.4564 0.3543 0.3543 0.3307 0.2785 0.2396 0.2396 0.2068 0.1144 0.1144 0.1484 0.0988 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18522.52061757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 442.99427765 PAW double counting = 16769.27059165 -16623.24173335 entropy T*S EENTRO = -0.24944434 eigenvalues EBANDS = -2094.13151854 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -309.52448963 eV energy without entropy = -309.27504529 energy(sigma->0) = -309.44134151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1366433E-02 (-0.2086058E-02) number of electron 184.0000083 magnetization augmentation part 5.1516281 magnetization Broyden mixing: rms(total) = 0.14337E+00 rms(broyden)= 0.14269E+00 rms(prec ) = 0.16044E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7148 3.3300 2.4767 1.2737 1.2737 1.1128 1.1128 1.0994 1.0132 0.7490 0.7490 0.6666 0.4589 0.4589 0.4359 0.4359 0.3542 0.3542 0.3303 0.2802 0.2396 0.2396 0.2068 0.1144 0.1144 0.1484 0.0988 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18525.29772805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 443.03420489 PAW double counting = 16765.87836435 -16619.84462286 entropy T*S EENTRO = -0.26537369 eigenvalues EBANDS = -2091.38465559 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -309.52585606 eV energy without entropy = -309.26048237 energy(sigma->0) = -309.43739816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1444128E-01 (-0.3564157E-02) number of electron 184.0000083 magnetization augmentation part 5.1217165 magnetization Broyden mixing: rms(total) = 0.28079E+00 rms(broyden)= 0.28061E+00 rms(prec ) = 0.31923E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7259 3.7276 2.4272 1.4281 1.4281 1.0794 1.0794 1.1345 0.9813 0.7674 0.7674 0.5760 0.5760 0.4587 0.4587 0.3542 0.3542 0.3943 0.3943 0.3293 0.2738 0.2396 0.2396 0.1144 0.1144 0.0988 0.1484 0.2068 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18527.38917029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 443.05735831 PAW double counting = 16764.82239221 -16618.78505866 entropy T*S EENTRO = -0.26043653 eigenvalues EBANDS = -2089.33933726 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -309.54029733 eV energy without entropy = -309.27986081 energy(sigma->0) = -309.45348516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.7324287E-02 (-0.6988247E-02) number of electron 184.0000082 magnetization augmentation part 5.1522252 magnetization Broyden mixing: rms(total) = 0.11519E+00 rms(broyden)= 0.11433E+00 rms(prec ) = 0.13019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7327 3.8216 2.4654 1.5822 1.5822 1.0912 1.0912 0.9658 0.9658 0.7959 0.7959 0.6166 0.6166 0.4581 0.4581 0.4474 0.4276 0.4276 0.3542 0.3542 0.3181 0.2767 0.2396 0.2396 0.1144 0.1144 0.0988 0.1484 0.2068 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18528.76747028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 443.06896803 PAW double counting = 16763.56395902 -16617.52598500 entropy T*S EENTRO = -0.24358881 eigenvalues EBANDS = -2087.98281089 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -309.53297305 eV energy without entropy = -309.28938423 energy(sigma->0) = -309.45177678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9286968E-02 (-0.6929221E-03) number of electron 184.0000083 magnetization augmentation part 5.1594064 magnetization Broyden mixing: rms(total) = 0.85900E-01 rms(broyden)= 0.85713E-01 rms(prec ) = 0.97515E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7623 4.1199 2.4437 1.7082 1.7082 1.0991 1.0991 1.1257 0.9140 0.9140 0.8638 0.7860 0.6312 0.6312 0.4585 0.4585 0.4304 0.4304 0.4140 0.3542 0.3542 0.3140 0.2761 0.2396 0.2396 0.1144 0.1144 0.0988 0.1484 0.2068 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18529.77329880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 443.06803545 PAW double counting = 16762.28749589 -16616.24932599 entropy T*S EENTRO = -0.25090215 eigenvalues EBANDS = -2086.97821929 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -309.54226001 eV energy without entropy = -309.29135787 energy(sigma->0) = -309.45862596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5978817E-02 (-0.9212980E-03) number of electron 184.0000084 magnetization augmentation part 5.1407420 magnetization Broyden mixing: rms(total) = 0.10521E+00 rms(broyden)= 0.10495E+00 rms(prec ) = 0.11977E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7952 4.8496 2.2906 1.9235 1.9235 1.3635 1.0953 1.0953 0.9893 0.9065 0.9065 0.6555 0.6555 0.5445 0.5445 0.4585 0.4585 0.4691 0.4691 0.4139 0.3542 0.3542 0.3171 0.2763 0.2396 0.2396 0.1144 0.1144 0.0988 0.1484 0.2068 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18530.98044152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 443.08185087 PAW double counting = 16761.12485910 -16615.08461325 entropy T*S EENTRO = -0.26280088 eigenvalues EBANDS = -2085.78104803 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -309.54823883 eV energy without entropy = -309.28543795 energy(sigma->0) = -309.46063854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2163096E-02 (-0.8412599E-04) number of electron 184.0000083 magnetization augmentation part 5.1495691 magnetization Broyden mixing: rms(total) = 0.26579E-01 rms(broyden)= 0.26419E-01 rms(prec ) = 0.29926E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8140 5.3320 2.2645 2.2645 1.6024 1.6024 1.0983 1.0983 1.0578 0.8943 0.8943 0.6618 0.6618 0.5967 0.5967 0.5890 0.4585 0.4585 0.4424 0.4424 0.3542 0.3542 0.3955 0.3168 0.2763 0.2396 0.2396 0.2068 0.1484 0.1144 0.1144 0.0988 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18531.84222551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 443.08650755 PAW double counting = 16760.90408967 -16614.86263744 entropy T*S EENTRO = -0.25568481 eigenvalues EBANDS = -2084.93440627 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -309.55040193 eV energy without entropy = -309.29471711 energy(sigma->0) = -309.46517366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3660562E-02 (-0.5095380E-04) number of electron 184.0000083 magnetization augmentation part 5.1575026 magnetization Broyden mixing: rms(total) = 0.51143E-01 rms(broyden)= 0.51023E-01 rms(prec ) = 0.57623E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8336 5.7300 2.3786 2.3786 1.6794 1.6794 1.0946 1.0946 0.8782 0.8782 1.0020 0.9204 0.5993 0.5993 0.6243 0.6243 0.4585 0.4585 0.4861 0.4645 0.4645 0.3542 0.3542 0.3776 0.3174 0.2763 0.2396 0.2396 0.2068 0.1484 0.1144 0.1144 0.0988 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18532.26448333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 443.08468216 PAW double counting = 16760.58864881 -16614.54710904 entropy T*S EENTRO = -0.24885752 eigenvalues EBANDS = -2084.52089845 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -309.55406249 eV energy without entropy = -309.30520497 energy(sigma->0) = -309.47110999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1119996E-02 (-0.3490966E-04) number of electron 184.0000083 magnetization augmentation part 5.1561963 magnetization Broyden mixing: rms(total) = 0.36731E-01 rms(broyden)= 0.36726E-01 rms(prec ) = 0.41756E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8661 6.1513 2.5293 2.2318 1.8760 1.8760 1.0909 1.0909 1.2377 0.8904 0.8904 0.8326 0.8326 0.7506 0.7506 0.5678 0.5678 0.4585 0.4585 0.4454 0.4454 0.4556 0.3542 0.3542 0.3794 0.3171 0.2763 0.2396 0.2396 0.2068 0.1484 0.1144 0.1144 0.0988 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18532.68077513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 443.08698294 PAW double counting = 16760.06690698 -16614.02539937 entropy T*S EENTRO = -0.24786580 eigenvalues EBANDS = -2084.10898698 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -309.55518249 eV energy without entropy = -309.30731668 energy(sigma->0) = -309.47256055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1517185E-02 (-0.6288792E-04) number of electron 184.0000083 magnetization augmentation part 5.1551277 magnetization Broyden mixing: rms(total) = 0.23023E-01 rms(broyden)= 0.22999E-01 rms(prec ) = 0.26052E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9034 6.5589 2.5977 2.5977 2.0726 2.0726 1.0915 1.0915 1.2559 0.8811 0.8811 0.9513 0.9513 0.9467 0.6206 0.6206 0.5805 0.5805 0.4585 0.4585 0.4449 0.4449 0.4441 0.3542 0.3542 0.3774 0.3171 0.2763 0.2396 0.2396 0.1144 0.1144 0.0988 0.1484 0.2068 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18533.01101009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 443.08798849 PAW double counting = 16759.97909823 -16613.93743874 entropy T*S EENTRO = -0.25180160 eigenvalues EBANDS = -2083.77749083 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -309.55669967 eV energy without entropy = -309.30489807 energy(sigma->0) = -309.47276581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1507001E-02 (-0.1317391E-04) number of electron 184.0000083 magnetization augmentation part 5.1537289 magnetization Broyden mixing: rms(total) = 0.12106E-01 rms(broyden)= 0.12072E-01 rms(prec ) = 0.13755E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9164 6.9102 2.8866 2.4347 2.0868 2.0868 1.4746 1.0918 1.0918 0.8755 0.8755 0.9706 0.9378 0.9378 0.6749 0.6749 0.5856 0.5856 0.4585 0.4585 0.5196 0.4479 0.4479 0.4611 0.3542 0.3542 0.3774 0.3170 0.2763 0.2396 0.2396 0.1144 0.1144 0.0988 0.1484 0.2068 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18533.17845753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 443.08898380 PAW double counting = 16760.73675886 -16614.69554056 entropy T*S EENTRO = -0.25215096 eigenvalues EBANDS = -2083.61175516 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -309.55820667 eV energy without entropy = -309.30605571 energy(sigma->0) = -309.47415635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.7804795E-03 (-0.9821016E-05) number of electron 184.0000083 magnetization augmentation part 5.1529074 magnetization Broyden mixing: rms(total) = 0.64091E-02 rms(broyden)= 0.63952E-02 rms(prec ) = 0.72384E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9463 7.3177 3.4404 2.2746 1.9218 1.9218 1.9439 1.0915 1.0915 1.0751 1.0751 0.8793 0.8793 0.9199 0.9199 0.6449 0.6449 0.5844 0.5844 0.4585 0.4585 0.5333 0.4471 0.4471 0.4440 0.3542 0.3542 0.3774 0.3170 0.2763 0.2396 0.2396 0.1144 0.1144 0.0988 0.1484 0.2068 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18533.27481496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 443.08854067 PAW double counting = 16760.86657011 -16614.82531944 entropy T*S EENTRO = -0.25258888 eigenvalues EBANDS = -2083.51532952 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -309.55898715 eV energy without entropy = -309.30639827 energy(sigma->0) = -309.47479086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.4857198E-03 (-0.2159263E-05) number of electron 184.0000083 magnetization augmentation part 5.1517082 magnetization Broyden mixing: rms(total) = 0.67001E-02 rms(broyden)= 0.66811E-02 rms(prec ) = 0.75311E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9882 7.8145 3.4996 2.2095 2.2095 2.1396 2.1396 1.3521 1.3521 1.0914 1.0914 0.8774 0.8774 0.9150 0.9150 0.8093 0.6574 0.6574 0.5832 0.5832 0.4585 0.4585 0.5029 0.4478 0.4478 0.4470 0.3542 0.3542 0.3773 0.3170 0.2763 0.2396 0.2396 0.1144 0.1144 0.0988 0.1484 0.2068 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18533.29532732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 443.08769379 PAW double counting = 16761.03811458 -16614.99686019 entropy T*S EENTRO = -0.25281941 eigenvalues EBANDS = -2083.49422920 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -309.55947287 eV energy without entropy = -309.30665346 energy(sigma->0) = -309.47519973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.3239197E-03 (-0.3196547E-05) number of electron 184.0000083 magnetization augmentation part 5.1524620 magnetization Broyden mixing: rms(total) = 0.14021E-02 rms(broyden)= 0.13711E-02 rms(prec ) = 0.15235E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0148 8.1599 4.1763 2.3298 2.3298 2.0966 2.0966 1.0914 1.0914 1.2453 1.0833 1.0833 0.8785 0.8785 0.9992 0.8897 0.8897 0.6483 0.6483 0.5823 0.5823 0.4585 0.4585 0.5252 0.4476 0.4476 0.4450 0.3542 0.3542 0.3773 0.3170 0.2763 0.2396 0.2396 0.1144 0.1144 0.0988 0.1484 0.2068 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18533.28861198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 443.08629859 PAW double counting = 16761.11651533 -16615.07512743 entropy T*S EENTRO = -0.25226465 eigenvalues EBANDS = -2083.50056153 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -309.55979679 eV energy without entropy = -309.30753214 energy(sigma->0) = -309.47570857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2118611E-03 (-0.9272004E-06) number of electron 184.0000083 magnetization augmentation part 5.1516399 magnetization Broyden mixing: rms(total) = 0.60554E-02 rms(broyden)= 0.60485E-02 rms(prec ) = 0.68900E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0282 8.3179 4.2543 2.4948 2.4948 1.9985 1.9985 1.0913 1.0913 1.3590 1.3590 1.1879 0.8785 0.8785 0.9621 0.9116 0.9116 0.6589 0.6589 0.6642 0.5828 0.5828 0.4585 0.4585 0.5201 0.4476 0.4476 0.3542 0.3542 0.4443 0.3773 0.3170 0.2763 0.2396 0.2396 0.1144 0.1144 0.0988 0.1484 0.2068 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18533.29351770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 443.08581782 PAW double counting = 16761.13173414 -16615.09035627 entropy T*S EENTRO = -0.25224599 eigenvalues EBANDS = -2083.49539554 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -309.56000865 eV energy without entropy = -309.30776266 energy(sigma->0) = -309.47592666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5637671E-04 (-0.4044565E-06) number of electron 184.0000083 magnetization augmentation part 5.1521320 magnetization Broyden mixing: rms(total) = 0.29055E-02 rms(broyden)= 0.29038E-02 rms(prec ) = 0.32798E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0698 8.5141 5.0330 2.5875 2.5875 2.0389 2.0389 1.6884 1.6884 1.0913 1.0913 1.0551 1.0551 1.0045 0.8784 0.8784 0.8618 0.8618 0.6478 0.6478 0.6509 0.5826 0.5826 0.4585 0.4585 0.5249 0.4477 0.4477 0.4449 0.3542 0.3542 0.3773 0.3170 0.2763 0.2396 0.2396 0.1144 0.1144 0.0988 0.2068 0.1484 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18533.28656945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 443.08550099 PAW double counting = 16761.02830138 -16614.98691462 entropy T*S EENTRO = -0.25217895 eigenvalues EBANDS = -2083.50215927 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -309.56006503 eV energy without entropy = -309.30788608 energy(sigma->0) = -309.47600538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7363696E-04 (-0.4288836E-06) number of electron 184.0000083 magnetization augmentation part 5.1523813 magnetization Broyden mixing: rms(total) = 0.43868E-03 rms(broyden)= 0.41776E-03 rms(prec ) = 0.46917E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0902 8.7171 5.3161 2.5799 2.5799 2.3488 1.9912 1.9912 1.0913 1.0913 1.4228 1.3289 1.0464 1.0464 0.8788 0.8788 0.8556 0.8556 0.7865 0.7232 0.6498 0.6498 0.5826 0.5826 0.4585 0.4585 0.5242 0.4477 0.4477 0.3542 0.3542 0.4449 0.3773 0.3170 0.2763 0.2396 0.2396 0.1144 0.1144 0.0988 0.1484 0.2068 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18533.27354078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 443.08510629 PAW double counting = 16760.99096436 -16614.94957083 entropy T*S EENTRO = -0.25241672 eigenvalues EBANDS = -2083.51463586 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -309.56013867 eV energy without entropy = -309.30772195 energy(sigma->0) = -309.47599976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3841537E-04 (-0.1288240E-06) number of electron 184.0000083 magnetization augmentation part 5.1523126 magnetization Broyden mixing: rms(total) = 0.93771E-03 rms(broyden)= 0.93757E-03 rms(prec ) = 0.10647E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1070 8.8165 5.7380 3.0410 2.4301 2.4301 1.9760 1.9760 1.4143 1.4143 1.0913 1.0913 1.0323 1.0323 0.8787 0.8787 0.8444 0.8444 0.8626 0.8626 0.6861 0.6501 0.6501 0.5826 0.5826 0.4585 0.4585 0.5244 0.4477 0.4477 0.3542 0.3542 0.4449 0.3773 0.3170 0.2763 0.2396 0.2396 0.1144 0.1144 0.0988 0.1484 0.2068 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18533.26615594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 443.08502872 PAW double counting = 16760.99850223 -16614.95712426 entropy T*S EENTRO = -0.25236775 eigenvalues EBANDS = -2083.52201496 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -309.56017708 eV energy without entropy = -309.30780933 energy(sigma->0) = -309.47605450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1829749E-04 (-0.1202513E-06) number of electron 184.0000083 magnetization augmentation part 5.1524098 magnetization Broyden mixing: rms(total) = 0.72053E-03 rms(broyden)= 0.71663E-03 rms(prec ) = 0.81083E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1253 8.8855 5.9868 3.1312 2.4885 2.1287 2.1287 1.9098 1.9098 1.0913 1.0913 1.4047 1.1887 1.1887 0.8788 0.8788 0.8764 0.8764 0.8820 0.8820 0.8036 0.6489 0.6489 0.5826 0.5826 0.6405 0.4585 0.4585 0.5260 0.4477 0.4477 0.3542 0.3542 0.4449 0.3773 0.3170 0.2763 0.2396 0.2396 0.1144 0.1144 0.0988 0.1484 0.2068 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18533.26235383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 443.08491083 PAW double counting = 16760.97135466 -16614.92997897 entropy T*S EENTRO = -0.25239484 eigenvalues EBANDS = -2083.52568811 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -309.56019538 eV energy without entropy = -309.30780054 energy(sigma->0) = -309.47606377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.7332474E-05 (-0.4524553E-07) number of electron 184.0000083 magnetization augmentation part 5.1524098 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 12223.11224928 -Hartree energ DENC = -18533.26042180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 443.08487664 PAW double counting = 16760.97662117 -16614.93524966 entropy T*S EENTRO = -0.25238176 eigenvalues EBANDS = -2083.52760218 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -309.56020271 eV energy without entropy = -309.30782095 energy(sigma->0) = -309.47607546 -------------------------------------------------------------------------------------------------------- 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 -57.4975 2 -57.9386 3 -58.0088 4 -58.9153 5 -61.8486 6 -59.3551 7 -93.5642 8 -93.1780 9 -93.7600 10 -95.7504 11 -93.7794 12 -94.0589 13 -95.9010 14 -93.7837 15 -92.0543 16 -94.5372 17 -79.8505 18 -80.2296 19 -80.1518 20 -79.8621 21 -79.8425 22 -78.7827 23 -81.4011 24 -81.2320 25 -72.7194 26 -73.1998 27 -74.2428 28 -72.3646 29 -75.1068 30 -72.0467 31 -41.8657 32 -41.5920 33 -42.4923 34 -41.6786 35 -41.8718 36 -41.7305 37 -41.7356 38 -41.7362 39 -41.6828 40 -43.4315 41 -43.8571 42 -42.0951 43 -40.8460 44 -41.9031 45 -39.7373 46 -40.0774 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.178 13.534 -0.000 0.003 0.001 0.001 -0.010 -0.004 13.534 17.996 -0.000 0.004 0.002 0.001 -0.013 -0.006 -0.000 -0.000 -4.310 0.002 -0.003 8.431 -0.003 0.006 0.003 0.004 0.002 -4.308 0.001 -0.003 8.427 -0.002 0.001 0.002 -0.003 0.001 -4.304 0.006 -0.002 8.420 0.001 0.001 8.431 -0.003 0.006 -18.629 0.006 -0.011 -0.010 -0.013 -0.003 8.427 -0.002 0.006 -18.620 0.005 -0.004 -0.006 0.006 -0.002 8.420 -0.011 0.005 -18.605 total augmentation occupancy for first ion, spin component: 1 7.619 -3.284 0.007 0.141 0.039 -0.001 0.023 0.009 -3.284 1.446 -0.000 -0.127 -0.044 0.001 -0.014 -0.006 0.007 -0.000 1.588 -0.020 -0.010 0.139 -0.006 0.007 0.141 -0.127 -0.020 1.621 0.040 -0.006 0.136 0.001 0.039 -0.044 -0.010 0.040 1.692 0.007 0.001 0.133 -0.001 0.001 0.139 -0.006 0.007 0.012 -0.001 0.001 0.023 -0.014 -0.006 0.136 0.001 -0.001 0.012 0.000 0.009 -0.006 0.007 0.001 0.133 0.001 0.000 0.011 ------------------------ 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 3293.30429 2852.14811 6077.64751 129.21387 -85.39887 1133.29909 Hartree 5253.44276 5057.49431 8222.27257 4.93686 -206.48160 1000.64534 E(xc) -701.61889 -700.88014 -701.25132 -0.31733 -0.28657 -0.28309 Local -10522.86444 -9905.45057-16268.69804 -123.61416 288.09826 -2118.15307 n-local 14.48773 -4.71397 -4.77146 11.28931 14.83242 6.42381 augment 2.43427 3.66508 2.13293 -1.54024 -0.99828 0.20212 Kinetic 2651.66918 2659.75156 2642.93921 -7.28098 -2.98972 -5.82095 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 3.6176453 -25.2228674 -16.9658598 12.6873267 6.7756360 16.3132546 in kB 0.6440122 -4.4901674 -3.0202573 2.2585941 1.2061967 2.9040807 external PRESSURE = -2.2888042 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 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-.278E-03 0.343E-03 0.233E+02 -.897E+01 -.272E+02 -.242E+02 0.977E+01 0.271E+02 0.205E+01 -.149E+01 -.610E+00 0.197E-03 0.139E-04 -.328E-03 0.123E+02 0.524E+02 -.186E+02 -.124E+02 -.526E+02 0.187E+02 0.815E+00 0.211E+01 0.238E+00 0.226E-03 0.208E-03 -.294E-03 -.971E+01 -.490E+02 -.676E+02 0.970E+01 0.524E+02 0.694E+02 0.331E+00 -.469E+01 -.331E+01 0.113E-03 0.264E-04 -.372E-03 -.623E+02 0.452E+02 -.603E+02 0.639E+02 -.463E+02 0.608E+02 -.344E+01 0.236E+01 -.299E+01 0.131E-03 0.508E-04 -.248E-03 -.683E+02 0.166E+00 0.609E+02 0.740E+02 0.219E+01 -.655E+02 -.521E+01 -.263E+01 0.438E+01 -.706E-03 -.118E-03 0.694E-03 -.293E+02 0.833E+02 -.277E+02 0.314E+02 -.896E+02 0.318E+02 -.155E+01 0.588E+01 -.408E+01 -.203E-03 0.103E-02 -.501E-03 ----------------------------------------------------------------------------------------------- 0.830E+02 0.626E+02 -.115E+02 -.242E-12 -.128E-12 -.217E-12 -.830E+02 -.626E+02 0.115E+02 0.220E-01 -.336E-01 0.185E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.04826 10.48555 5.27077 0.631872 -0.261928 0.438425 8.67979 7.80843 4.77984 -0.336813 -0.075237 0.165635 4.70806 9.00651 3.84437 -0.110633 -0.246588 -0.054733 20.71606 13.33811 6.78144 6.862751 6.589391 -3.189764 20.54379 12.57178 11.33805 -1.528619 1.868870 2.198671 17.26427 15.56821 6.70146 -0.150848 0.558203 0.330014 8.58965 9.68185 4.72104 1.052729 -0.293541 -0.949706 5.67518 10.57086 4.09900 0.256849 0.347090 0.192501 11.21236 10.88165 5.81408 -1.185901 -4.135571 5.213964 11.76427 8.44897 3.29577 2.194203 0.029007 1.251607 11.63911 8.19994 8.02441 -0.977967 -0.000103 -2.999510 19.92017 12.16002 7.33001 1.873335 -18.500966 -3.224723 18.99827 14.78226 5.95439 1.237633 0.135586 -0.355096 18.69794 8.38680 6.20864 -1.901395 2.994189 -4.616319 16.59228 6.54684 5.12140 -6.890914 -12.004191 -15.822284 16.41030 7.42833 8.25084 -23.631918 -8.728261 -15.733317 8.89423 9.80750 3.00837 -1.969085 4.154260 0.497420 9.61743 10.53199 5.76340 -0.935214 0.321728 -0.863868 6.44398 11.43528 2.87281 -2.242627 -0.114895 -1.517656 4.58973 11.54536 4.80980 -3.238393 0.756253 1.215477 16.21121 12.19697 5.87778 1.430485 -0.844952 -2.668284 19.28393 10.08071 6.38693 -0.904997 0.135362 0.875495 19.08298 14.23813 4.31548 -1.198002 3.553080 0.042664 20.13512 16.01210 6.24164 -0.937842 -1.067240 -1.574688 11.46529 9.00562 6.33245 1.935778 2.163525 0.029953 10.76771 9.03029 9.30039 1.587346 0.796349 0.427680 7.07051 12.53895 14.33104 -0.740442 0.009615 0.448104 17.07616 7.40047 6.10914 8.725279 13.126476 17.845139 17.53378 7.76908 8.89202 24.238077 7.289169 18.081445 17.41720 5.10236 4.17399 -1.349109 2.051308 1.430257 6.75863 9.92176 6.16472 -0.145296 0.135207 0.349699 7.43038 11.49408 5.56696 -0.613356 -0.417257 -0.073475 8.34758 10.79457 2.68133 1.817299 -3.761636 1.031349 8.46960 7.24080 5.68535 -0.070443 0.259120 0.606665 9.59106 7.32877 4.39681 0.145373 0.218954 -0.282543 7.85596 7.56568 4.09813 -0.039113 -0.299729 -0.337098 3.90201 9.24581 3.12370 0.148339 -0.375554 0.006109 4.21579 8.78616 4.82460 0.273832 0.061826 -0.450622 5.28496 8.11869 3.54134 -0.216362 0.070460 -0.162915 5.73336 11.68623 2.15688 1.706777 -0.127798 0.952346 3.66346 11.28075 5.16336 2.315910 0.484659 -1.050139 11.66749 11.13272 4.60481 1.580194 1.221487 -3.745102 11.50263 11.87092 6.90561 0.054866 -0.039803 -0.247476 14.79287 10.18369 5.61862 0.113298 0.906199 -0.463220 13.25705 6.36628 2.78073 -1.094439 1.456622 0.434559 10.76478 7.10689 7.37727 0.316976 -0.070361 1.202018 13.08014 7.69223 8.29530 -0.895172 0.524605 0.125376 9.95613 9.48339 8.91331 -0.993522 -0.052881 -0.410011 11.24045 9.85288 9.75263 -0.016841 -1.053156 -0.180247 13.08859 10.02064 4.12502 -0.364922 -1.466496 -0.416573 4.38794 12.67738 0.86730 0.786894 -0.126235 -0.314483 19.21430 12.95390 7.69562 -10.887590 9.229303 6.219645 21.84672 13.49295 6.87643 -1.338436 0.955521 -1.023325 17.28868 12.22009 4.33653 -2.025993 -0.143909 3.061063 19.72367 13.61585 12.60556 1.489306 -1.900873 -2.320677 24.16005 8.44559 11.54943 -0.012093 0.003609 -0.002202 17.34227 11.41965 8.40639 0.241626 0.124954 -0.412790 17.19157 16.61397 6.26262 0.659019 -0.779344 0.137886 17.33617 15.74470 7.81759 0.404991 -0.296750 -0.829155 16.19328 15.22771 6.57947 1.252417 -0.754070 -0.332684 18.80826 15.08717 3.70063 0.796464 -2.751293 1.755483 20.08421 16.39815 7.10831 -0.045750 0.583715 1.088938 18.76506 8.42109 4.50576 0.330284 -0.224910 1.962559 19.83392 8.08837 6.92149 1.593557 -2.004794 1.498648 15.32080 5.92274 5.53169 -0.380009 -0.407578 0.204155 16.29316 7.40054 3.89997 -0.010297 -0.266773 -0.158972 15.17572 8.37682 8.61742 1.160987 -0.677518 -0.729246 15.83837 5.85589 8.16214 0.735958 1.906004 0.353513 17.45458 8.66107 9.51746 0.323981 -1.278610 -1.507890 18.29496 7.23536 9.53659 -1.888462 1.221135 -2.544338 18.16233 5.45249 3.58399 0.475630 -0.280105 -0.192015 17.66243 4.30077 4.73744 0.518500 -0.411933 0.082685 ----------------------------------------------------------------------------------- total drift: -0.024919 -0.021260 -0.034641 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -309.5602027115 eV energy without entropy= -309.3078209536 energy(sigma->0) = -309.47607546 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.677 1.526 0.014 2.216 2 0.675 1.504 0.018 2.197 3 0.670 1.497 0.017 2.184 4 0.738 1.362 0.012 2.112 5 0.881 0.784 0.001 1.665 6 0.663 1.410 0.015 2.088 7 0.674 0.931 0.291 1.896 8 0.678 0.998 0.348 2.023 9 0.703 0.971 0.243 1.917 10 0.950 0.418 0.008 1.377 11 0.679 0.907 0.182 1.768 12 0.841 1.056 0.239 2.136 13 0.668 0.767 0.221 1.657 14 0.683 0.839 0.183 1.705 15 0.729 1.160 0.394 2.283 16 0.753 1.120 0.367 2.240 17 1.263 2.810 0.007 4.081 18 1.248 2.945 0.006 4.199 19 1.254 2.892 0.009 4.155 20 1.240 2.943 0.009 4.192 21 1.325 2.511 0.000 3.837 22 1.277 2.724 0.003 4.004 23 1.267 2.822 0.009 4.098 24 1.252 2.927 0.011 4.190 25 1.040 1.873 0.004 2.917 26 0.981 2.182 0.016 3.179 27 1.136 1.576 0.000 2.712 28 1.019 2.218 0.009 3.246 29 1.011 2.366 0.014 3.391 30 0.983 2.154 0.015 3.152 31 0.160 0.002 0.000 0.163 32 0.155 0.002 0.000 0.157 33 0.110 0.002 0.000 0.112 34 0.163 0.002 0.000 0.166 35 0.161 0.002 0.000 0.164 36 0.163 0.002 0.000 0.165 37 0.160 0.002 0.000 0.162 38 0.158 0.002 0.000 0.160 39 0.161 0.002 0.000 0.163 40 0.135 0.004 0.000 0.139 41 0.138 0.004 0.000 0.143 42 0.174 0.001 0.000 0.175 43 0.148 0.001 0.000 0.149 44 0.085 0.000 0.000 0.085 45 0.102 0.000 0.000 0.102 46 0.144 0.001 0.000 0.144 47 0.140 0.001 0.000 0.141 48 0.164 0.004 0.000 0.169 49 0.153 0.003 0.000 0.157 50 0.105 0.000 0.000 0.105 51 0.098 0.000 0.000 0.098 52 0.199 0.002 0.000 0.201 53 0.147 0.002 0.000 0.149 54 0.083 0.000 0.000 0.083 55 0.104 0.000 0.000 0.104 56 0.102 0.000 0.000 0.102 57 0.098 0.000 0.000 0.098 58 0.154 0.002 0.000 0.156 59 0.155 0.002 0.000 0.157 60 0.153 0.002 0.000 0.155 61 0.127 0.003 0.000 0.131 62 0.160 0.006 0.000 0.167 63 0.130 0.000 0.000 0.131 64 0.160 0.001 0.000 0.161 65 0.155 0.001 0.000 0.156 66 0.151 0.001 0.000 0.151 67 0.138 0.000 0.000 0.139 68 0.132 0.000 0.000 0.133 69 0.138 0.003 0.000 0.142 70 0.130 0.002 0.000 0.133 71 0.163 0.004 0.000 0.168 72 0.165 0.004 0.000 0.169 -------------------------------------------------- tot 33.89 52.27 2.67 88.82 total amount of memory used by VASP MPI-rank0 563003. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7971. 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): 832.809 User time (sec): 738.678 System time (sec): 94.131 Elapsed time (sec): 834.575 Maximum memory used (kb): 1343580. Average memory used (kb): N/A Minor page faults: 561982 Major page faults: 0 Voluntary context switches: 14975