vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 03:24:54 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 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.257 0.399 0.261- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.259 0.492 0.268- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.616 0.573 0.455- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.646 0.421 0.451- 64 1.49 63 1.49 22 1.64 28 1.74 15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.73 28 1.76 17 0.272 0.525 0.170- 33 0.98 7 1.65 18 0.299 0.512 0.339- 9 1.65 7 1.65 19 0.183 0.563 0.135- 40 0.97 8 1.68 20 0.123 0.598 0.256- 41 0.97 8 1.67 21 0.613 0.582 0.345- 54 0.98 12 1.65 22 0.635 0.499 0.479- 14 1.64 12 1.65 23 0.648 0.713 0.347- 61 0.97 13 1.68 24 0.700 0.765 0.474- 62 0.97 13 1.67 25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76 26 0.336 0.462 0.554- 48 1.02 49 1.02 11 1.73 27 0.462 0.556 0.351- 51 1.02 50 1.02 10 1.73 28 0.601 0.369 0.470- 14 1.74 16 1.76 15 1.76 29 0.611 0.384 0.663- 70 1.01 69 1.01 16 1.73 30 0.616 0.257 0.343- 71 1.02 72 1.02 15 1.73 31 0.193 0.500 0.368- 1 1.10 32 0.213 0.580 0.334- 1 1.10 33 0.246 0.545 0.139- 17 0.98 34 0.252 0.375 0.327- 2 1.10 35 0.289 0.380 0.234- 2 1.10 36 0.230 0.381 0.216- 2 1.10 37 0.100 0.464 0.161- 3 1.10 38 0.111 0.440 0.273- 3 1.10 39 0.149 0.418 0.187- 3 1.10 40 0.164 0.586 0.091- 19 0.97 41 0.095 0.586 0.282- 20 0.97 42 0.367 0.561 0.254- 9 1.49 43 0.349 0.600 0.405- 9 1.49 44 0.464 0.424 0.397- 10 1.50 45 0.442 0.459 0.248- 10 1.49 46 0.333 0.375 0.428- 11 1.49 47 0.404 0.390 0.508- 11 1.49 48 0.304 0.478 0.543- 26 1.02 49 0.352 0.492 0.598- 26 1.02 50 0.485 0.571 0.305- 27 1.02 51 0.467 0.578 0.411- 27 1.02 52 0.651 0.639 0.576- 4 1.10 53 0.689 0.618 0.490- 4 1.10 54 0.626 0.624 0.323- 21 0.98 55 0.559 0.570 0.576- 5 1.10 56 0.537 0.542 0.472- 5 1.10 57 0.544 0.629 0.493- 5 1.10 58 0.604 0.825 0.473- 6 1.10 59 0.607 0.780 0.576- 6 1.10 60 0.573 0.750 0.488- 6 1.10 61 0.656 0.750 0.310- 23 0.97 62 0.701 0.800 0.518- 24 0.97 63 0.657 0.416 0.355- 14 1.49 64 0.685 0.400 0.506- 14 1.49 65 0.539 0.287 0.414- 15 1.49 66 0.573 0.362 0.301- 15 1.49 67 0.539 0.414 0.582- 16 1.49 68 0.559 0.296 0.588- 16 1.49 69 0.618 0.432 0.678- 29 1.01 70 0.638 0.355 0.676- 29 1.01 71 0.641 0.268 0.299- 30 1.02 72 0.626 0.219 0.385- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.205094470 0.528754400 0.309821020 0.257043110 0.398552520 0.261074370 0.126837540 0.457476090 0.211112370 0.655123270 0.637130590 0.502788780 0.558561610 0.579403450 0.504243530 0.605158660 0.774253950 0.502744690 0.259024820 0.491728160 0.268077460 0.158371070 0.537200990 0.228874050 0.350523440 0.540940930 0.344137430 0.439651820 0.476417430 0.344768440 0.364899290 0.423852640 0.468551700 0.615623840 0.573302160 0.454998690 0.652719300 0.723792000 0.457977080 0.645959520 0.420672710 0.451277260 0.581079430 0.319214620 0.380791060 0.575861000 0.365044410 0.575612870 0.271610380 0.524751640 0.170203480 0.299015940 0.511962900 0.338933040 0.182840320 0.562932750 0.134524240 0.123055870 0.598359910 0.255882690 0.613210780 0.581599550 0.345370540 0.635389920 0.498551510 0.479233720 0.648416880 0.712994190 0.347492100 0.700321220 0.765207080 0.473542370 0.385261350 0.478048760 0.385780060 0.335698720 0.461557570 0.553950850 0.461627790 0.556107020 0.350914610 0.600650530 0.368502230 0.469553720 0.611288730 0.383980400 0.662771640 0.615976540 0.256534830 0.343439160 0.193484380 0.500125560 0.368286620 0.212958780 0.579594140 0.333948380 0.246125470 0.544943480 0.139428860 0.251885790 0.375499640 0.326869090 0.288765980 0.379508530 0.234310700 0.230278140 0.381493550 0.216342110 0.100340300 0.463708980 0.161033550 0.111289830 0.439748880 0.273288940 0.149251680 0.417675730 0.187497910 0.164358080 0.586146130 0.091381300 0.094666910 0.585951490 0.281917370 0.366903950 0.560961820 0.254251530 0.349362240 0.599809270 0.405190930 0.463663240 0.423987360 0.397367260 0.441765310 0.459047150 0.247977230 0.333435600 0.374698200 0.428238570 0.404362190 0.389550450 0.507789990 0.304096320 0.478052340 0.542908200 0.351678330 0.492052000 0.597898920 0.484544700 0.571066370 0.304991440 0.467390850 0.578350830 0.410792500 0.650998440 0.638647630 0.575884050 0.689199580 0.618426350 0.490325250 0.625608970 0.623874610 0.323467320 0.558635550 0.569542490 0.576389430 0.536573010 0.542381870 0.472395660 0.544082390 0.629333450 0.493204410 0.604404410 0.824657740 0.473296230 0.607200280 0.779791510 0.575682900 0.573088510 0.750099710 0.487543870 0.656481900 0.750374290 0.309530910 0.700691900 0.800176380 0.518221370 0.657455450 0.415607780 0.354598610 0.685136940 0.400301400 0.506189480 0.539296430 0.287379020 0.413792260 0.572889490 0.362149080 0.301371930 0.538699520 0.414451970 0.582268670 0.558780130 0.295656630 0.587682780 0.617647610 0.432462780 0.677788500 0.638105930 0.354871640 0.676031380 0.640642060 0.267620760 0.299249190 0.625554110 0.218696610 0.384739480 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) 0.20509447 0.52875440 0.30982102 0.25704311 0.39855252 0.26107437 0.12683754 0.45747609 0.21111237 0.65512327 0.63713059 0.50278878 0.55856161 0.57940345 0.50424353 0.60515866 0.77425395 0.50274469 0.25902482 0.49172816 0.26807746 0.15837107 0.53720099 0.22887405 0.35052344 0.54094093 0.34413743 0.43965182 0.47641743 0.34476844 0.36489929 0.42385264 0.46855170 0.61562384 0.57330216 0.45499869 0.65271930 0.72379200 0.45797708 0.64595952 0.42067271 0.45127726 0.58107943 0.31921462 0.38079106 0.57586100 0.36504441 0.57561287 0.27161038 0.52475164 0.17020348 0.29901594 0.51196290 0.33893304 0.18284032 0.56293275 0.13452424 0.12305587 0.59835991 0.25588269 0.61321078 0.58159955 0.34537054 0.63538992 0.49855151 0.47923372 0.64841688 0.71299419 0.34749210 0.70032122 0.76520708 0.47354237 0.38526135 0.47804876 0.38578006 0.33569872 0.46155757 0.55395085 0.46162779 0.55610702 0.35091461 0.60065053 0.36850223 0.46955372 0.61128873 0.38398040 0.66277164 0.61597654 0.25653483 0.34343916 0.19348438 0.50012556 0.36828662 0.21295878 0.57959414 0.33394838 0.24612547 0.54494348 0.13942886 0.25188579 0.37549964 0.32686909 0.28876598 0.37950853 0.23431070 0.23027814 0.38149355 0.21634211 0.10034030 0.46370898 0.16103355 0.11128983 0.43974888 0.27328894 0.14925168 0.41767573 0.18749791 0.16435808 0.58614613 0.09138130 0.09466691 0.58595149 0.28191737 0.36690395 0.56096182 0.25425153 0.34936224 0.59980927 0.40519093 0.46366324 0.42398736 0.39736726 0.44176531 0.45904715 0.24797723 0.33343560 0.37469820 0.42823857 0.40436219 0.38955045 0.50778999 0.30409632 0.47805234 0.54290820 0.35167833 0.49205200 0.59789892 0.48454470 0.57106637 0.30499144 0.46739085 0.57835083 0.41079250 0.65099844 0.63864763 0.57588405 0.68919958 0.61842635 0.49032525 0.62560897 0.62387461 0.32346732 0.55863555 0.56954249 0.57638943 0.53657301 0.54238187 0.47239566 0.54408239 0.62933345 0.49320441 0.60440441 0.82465774 0.47329623 0.60720028 0.77979151 0.57568290 0.57308851 0.75009971 0.48754387 0.65648190 0.75037429 0.30953091 0.70069190 0.80017638 0.51822137 0.65745545 0.41560778 0.35459861 0.68513694 0.40030140 0.50618948 0.53929643 0.28737902 0.41379226 0.57288949 0.36214908 0.30137193 0.53869952 0.41445197 0.58226867 0.55878013 0.29565663 0.58768278 0.61764761 0.43246278 0.67778850 0.63810593 0.35487164 0.67603138 0.64064206 0.26762076 0.29924919 0.62555411 0.21869661 0.38473948 position of ions in cartesian coordinates (Angst): 6.15283410 10.57508800 4.64731530 7.71129330 7.97105040 3.91611555 3.80512620 9.14952180 3.16668555 19.65369810 12.74261180 7.54183170 16.75684830 11.58806900 7.56365295 18.15475980 15.48507900 7.54117035 7.77074460 9.83456320 4.02116190 4.75113210 10.74401980 3.43311075 10.51570320 10.81881860 5.16206145 13.18955460 9.52834860 5.17152660 10.94697870 8.47705280 7.02827550 18.46871520 11.46604320 6.82498035 19.58157900 14.47584000 6.86965620 19.37878560 8.41345420 6.76915890 17.43238290 6.38429240 5.71186590 17.27583000 7.30088820 8.63419305 8.14831140 10.49503280 2.55305220 8.97047820 10.23925800 5.08399560 5.48520960 11.25865500 2.01786360 3.69167610 11.96719820 3.83824035 18.39632340 11.63199100 5.18055810 19.06169760 9.97103020 7.18850580 19.45250640 14.25988380 5.21238150 21.00963660 15.30414160 7.10313555 11.55784050 9.56097520 5.78670090 10.07096160 9.23115140 8.30926275 13.84883370 11.12214040 5.26371915 18.01951590 7.37004460 7.04330580 18.33866190 7.67960800 9.94157460 18.47929620 5.13069660 5.15158740 5.80453140 10.00251120 5.52429930 6.38876340 11.59188280 5.00922570 7.38376410 10.89886960 2.09143290 7.55657370 7.50999280 4.90303635 8.66297940 7.59017060 3.51466050 6.90834420 7.62987100 3.24513165 3.01020900 9.27417960 2.41550325 3.33869490 8.79497760 4.09933410 4.47755040 8.35351460 2.81246865 4.93074240 11.72292260 1.37071950 2.84000730 11.71902980 4.22876055 11.00711850 11.21923640 3.81377295 10.48086720 11.99618540 6.07786395 13.90989720 8.47974720 5.96050890 13.25295930 9.18094300 3.71965845 10.00306800 7.49396400 6.42357855 12.13086570 7.79100900 7.61684985 9.12288960 9.56104680 8.14362300 10.55034990 9.84104000 8.96848380 14.53634100 11.42132740 4.57487160 14.02172550 11.56701660 6.16188750 19.52995320 12.77295260 8.63826075 20.67598740 12.36852700 7.35487875 18.76826910 12.47749220 4.85200980 16.75906650 11.39084980 8.64584145 16.09719030 10.84763740 7.08593490 16.32247170 12.58666900 7.39806615 18.13213230 16.49315480 7.09944345 18.21600840 15.59583020 8.63524350 17.19265530 15.00199420 7.31315805 19.69445700 15.00748580 4.64296365 21.02075700 16.00352760 7.77332055 19.72366350 8.31215560 5.31897915 20.55410820 8.00602800 7.59284220 16.17889290 5.74758040 6.20688390 17.18668470 7.24298160 4.52057895 16.16098560 8.28903940 8.73403005 16.76340390 5.91313260 8.81524170 18.52942830 8.64925560 10.16682750 19.14317790 7.09743280 10.14047070 19.21926180 5.35241520 4.48873785 18.76662330 4.37393220 5.77109220 -------------------------------------------------------------------------------------------------------- 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 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. 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 2388 Maximum index for augmentation-charges 1426 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1448096E+04 (-0.4419325E+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 = 13992.10414294 -Hartree energ DENC = -19510.48556063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77870436 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00802131 eigenvalues EBANDS = -1103.15926650 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.09599366 eV energy without entropy = 1448.08797235 energy(sigma->0) = 1448.09331989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223632E+04 (-0.1146980E+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 = 13992.10414294 -Hartree energ DENC = -19510.48556063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77870436 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05689670 eigenvalues EBANDS = -2326.84057404 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.46356152 eV energy without entropy = 224.40666481 energy(sigma->0) = 224.44459595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5873362E+03 (-0.5842056E+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 = 13992.10414294 -Hartree energ DENC = -19510.48556063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77870436 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03498553 eigenvalues EBANDS = -2914.15491286 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.87268848 eV energy without entropy = -362.90767401 energy(sigma->0) = -362.88435032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7059962E+02 (-0.7036218E+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 = 13992.10414294 -Hartree energ DENC = -19510.48556063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77870436 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03932128 eigenvalues EBANDS = -2984.75886805 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.47230791 eV energy without entropy = -433.51162920 energy(sigma->0) = -433.48541501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1583824E+01 (-0.1581230E+01) number of electron 184.0000034 magnetization augmentation part 8.2868753 magnetization Broyden mixing: rms(total) = 0.42610E+01 rms(broyden)= 0.42585E+01 rms(prec ) = 0.44211E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.10414294 -Hartree energ DENC = -19510.48556063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77870436 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03948257 eigenvalues EBANDS = -2986.34285316 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.05613174 eV energy without entropy = -435.09561431 energy(sigma->0) = -435.06929260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4596908E+02 (-0.1480385E+02) number of electron 184.0000030 magnetization augmentation part 6.3927796 magnetization Broyden mixing: rms(total) = 0.20804E+01 rms(broyden)= 0.20796E+01 rms(prec ) = 0.21188E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1504 1.1504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.10414294 -Hartree energ DENC = -19939.22201680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.09103709 PAW double counting = 10121.28392096 -9975.79266195 entropy T*S EENTRO = 0.05186988 eigenvalues EBANDS = -2531.84504708 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08704936 eV energy without entropy = -389.13891924 energy(sigma->0) = -389.10433932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3466033E+01 (-0.1348245E+01) number of electron 184.0000030 magnetization augmentation part 6.1010946 magnetization Broyden mixing: rms(total) = 0.10400E+01 rms(broyden)= 0.10398E+01 rms(prec ) = 0.10652E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2874 1.2874 1.2874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.10414294 -Hartree energ DENC = -20082.01292911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.29941484 PAW double counting = 15013.84664342 -14869.07642184 entropy T*S EENTRO = 0.03304886 eigenvalues EBANDS = -2393.05662085 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62101616 eV energy without entropy = -385.65406501 energy(sigma->0) = -385.63203244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1479816E+01 (-0.2055778E+00) number of electron 184.0000031 magnetization augmentation part 6.1955571 magnetization Broyden mixing: rms(total) = 0.43102E+00 rms(broyden)= 0.43095E+00 rms(prec ) = 0.45028E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4699 2.2646 1.0726 1.0726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.10414294 -Hartree energ DENC = -20155.25540152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.29399236 PAW double counting = 17232.40047285 -17087.84132728 entropy T*S EENTRO = 0.04978855 eigenvalues EBANDS = -2322.13457394 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.14120044 eV energy without entropy = -384.19098899 energy(sigma->0) = -384.15779662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5547261E+00 (-0.9630583E-01) number of electron 184.0000029 magnetization augmentation part 6.1690532 magnetization Broyden mixing: rms(total) = 0.11713E+00 rms(broyden)= 0.11697E+00 rms(prec ) = 0.13660E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3170 2.3175 1.0437 1.0437 0.8630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.10414294 -Hartree energ DENC = -20237.68367011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.46018349 PAW double counting = 18905.66667486 -18761.41135612 entropy T*S EENTRO = 0.04053024 eigenvalues EBANDS = -2243.00468524 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58647436 eV energy without entropy = -383.62700460 energy(sigma->0) = -383.59998444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6047857E-01 (-0.2166364E-01) number of electron 184.0000030 magnetization augmentation part 6.1576103 magnetization Broyden mixing: rms(total) = 0.10757E+00 rms(broyden)= 0.10743E+00 rms(prec ) = 0.12566E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1795 2.2771 1.2180 0.9309 0.9309 0.5404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.10414294 -Hartree energ DENC = -20256.01214034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.98828313 PAW double counting = 18998.00665938 -18853.72978533 entropy T*S EENTRO = 0.04749169 eigenvalues EBANDS = -2225.17235285 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52599578 eV energy without entropy = -383.57348748 energy(sigma->0) = -383.54182635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2197125E-01 (-0.6400576E-02) number of electron 184.0000030 magnetization augmentation part 6.1578663 magnetization Broyden mixing: rms(total) = 0.89955E-01 rms(broyden)= 0.89684E-01 rms(prec ) = 0.10668E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1507 2.2332 1.4022 1.0619 1.0619 0.8429 0.3018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.10414294 -Hartree energ DENC = -20263.73238081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.09063169 PAW double counting = 18979.80532295 -18835.49190632 entropy T*S EENTRO = 0.05578607 eigenvalues EBANDS = -2217.57732665 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50402454 eV energy without entropy = -383.55981061 energy(sigma->0) = -383.52261989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2353729E-01 (-0.9948952E-02) number of electron 184.0000031 magnetization augmentation part 6.1576656 magnetization Broyden mixing: rms(total) = 0.84004E-01 rms(broyden)= 0.83818E-01 rms(prec ) = 0.97837E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1006 2.1536 1.7333 1.0579 1.0579 0.6871 0.6871 0.3275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.10414294 -Hartree energ DENC = -20277.49027097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33837306 PAW double counting = 18976.91796358 -18832.55609980 entropy T*S EENTRO = 0.05322813 eigenvalues EBANDS = -2204.08952977 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48048725 eV energy without entropy = -383.53371537 energy(sigma->0) = -383.49822996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) : 0.7986165E-02 (-0.9965344E-02) number of electron 184.0000030 magnetization augmentation part 6.1538905 magnetization Broyden mixing: rms(total) = 0.67109E-01 rms(broyden)= 0.66823E-01 rms(prec ) = 0.80199E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1786 2.3862 2.3862 1.1212 1.1212 0.9267 0.5939 0.5939 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.10414294 -Hartree energ DENC = -20285.43509097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.48932472 PAW double counting = 18973.59628366 -18829.21861121 entropy T*S EENTRO = 0.05210474 eigenvalues EBANDS = -2196.30236055 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47250108 eV energy without entropy = -383.52460582 energy(sigma->0) = -383.48986933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1852305E-01 (-0.5677719E-02) number of electron 184.0000030 magnetization augmentation part 6.1522976 magnetization Broyden mixing: rms(total) = 0.32354E-01 rms(broyden)= 0.32118E-01 rms(prec ) = 0.42563E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1919 2.6337 2.6337 1.0837 1.0837 0.9544 0.9544 0.5443 0.5443 0.2953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.10414294 -Hartree energ DENC = -20306.29683080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.83110538 PAW double counting = 18960.56249433 -18816.13215218 entropy T*S EENTRO = 0.04955929 eigenvalues EBANDS = -2175.81400258 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45397803 eV energy without entropy = -383.50353732 energy(sigma->0) = -383.47049780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1174791E-03 (-0.1753833E-02) number of electron 184.0000030 magnetization augmentation part 6.1504826 magnetization Broyden mixing: rms(total) = 0.18198E-01 rms(broyden)= 0.18127E-01 rms(prec ) = 0.26212E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1868 3.0281 2.5415 1.1199 1.1199 0.9774 0.8523 0.8523 0.5411 0.5411 0.2948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.10414294 -Hartree energ DENC = -20317.66028205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.99567941 PAW double counting = 18947.93390351 -18803.48809909 entropy T*S EENTRO = 0.04942520 eigenvalues EBANDS = -2164.63057102 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45409551 eV energy without entropy = -383.50352071 energy(sigma->0) = -383.47057058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5404318E-02 (-0.4413831E-03) number of electron 184.0000030 magnetization augmentation part 6.1496571 magnetization Broyden mixing: rms(total) = 0.16659E-01 rms(broyden)= 0.16627E-01 rms(prec ) = 0.22471E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1810 3.3151 2.5177 1.1797 1.1797 0.9996 0.9839 0.9839 0.5410 0.5410 0.2943 0.4551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.10414294 -Hartree energ DENC = -20325.21970823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07227573 PAW double counting = 18933.78242084 -18789.32736309 entropy T*S EENTRO = 0.04983731 eigenvalues EBANDS = -2157.16281091 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45949983 eV energy without entropy = -383.50933714 energy(sigma->0) = -383.47611226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7420446E-02 (-0.1725284E-03) number of electron 184.0000030 magnetization augmentation part 6.1496999 magnetization Broyden mixing: rms(total) = 0.14589E-01 rms(broyden)= 0.14564E-01 rms(prec ) = 0.18709E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2904 3.9286 2.4788 2.1052 1.1247 1.1247 0.9819 0.9819 0.9329 0.5482 0.5482 0.2945 0.4355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.10414294 -Hartree energ DENC = -20331.71984235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11966445 PAW double counting = 18919.26749588 -18774.80621928 entropy T*S EENTRO = 0.04933467 eigenvalues EBANDS = -2150.72320218 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46692027 eV energy without entropy = -383.51625494 energy(sigma->0) = -383.48336516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1316385E-01 (-0.3485176E-03) number of electron 184.0000030 magnetization augmentation part 6.1488264 magnetization Broyden mixing: rms(total) = 0.62661E-02 rms(broyden)= 0.62443E-02 rms(prec ) = 0.87951E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3789 5.0514 2.6011 2.3007 1.2650 1.0772 1.0772 0.9209 0.9209 0.8823 0.5473 0.5473 0.2945 0.4396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.10414294 -Hartree energ DENC = -20341.18989322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18447417 PAW double counting = 18909.58525444 -18765.12353214 entropy T*S EENTRO = 0.04967306 eigenvalues EBANDS = -2141.33190896 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48008413 eV energy without entropy = -383.52975719 energy(sigma->0) = -383.49664181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7377923E-02 (-0.1557397E-03) number of electron 184.0000030 magnetization augmentation part 6.1490826 magnetization Broyden mixing: rms(total) = 0.49018E-02 rms(broyden)= 0.48947E-02 rms(prec ) = 0.62340E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3475 5.1469 2.4546 2.4546 1.2143 1.0908 1.0908 0.9761 0.9761 0.8165 0.8165 0.5479 0.5479 0.2945 0.4373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.10414294 -Hartree energ DENC = -20345.23275555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19633894 PAW double counting = 18903.04305794 -18758.57868581 entropy T*S EENTRO = 0.04956125 eigenvalues EBANDS = -2137.31082735 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48746205 eV energy without entropy = -383.53702330 energy(sigma->0) = -383.50398247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5777079E-02 (-0.4297424E-04) number of electron 184.0000030 magnetization augmentation part 6.1486929 magnetization Broyden mixing: rms(total) = 0.52131E-02 rms(broyden)= 0.52063E-02 rms(prec ) = 0.62301E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4518 5.9168 2.9318 2.4845 1.3515 1.3515 1.2650 1.0196 1.0196 0.9169 0.9169 0.7755 0.5471 0.5471 0.2945 0.4390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.10414294 -Hartree energ DENC = -20346.15675194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19587991 PAW double counting = 18909.60883927 -18765.14550606 entropy T*S EENTRO = 0.04950983 eigenvalues EBANDS = -2136.39105867 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49323913 eV energy without entropy = -383.54274896 energy(sigma->0) = -383.50974240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7759397E-02 (-0.4877624E-04) number of electron 184.0000030 magnetization augmentation part 6.1485755 magnetization Broyden mixing: rms(total) = 0.38348E-02 rms(broyden)= 0.38309E-02 rms(prec ) = 0.44651E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5140 6.6756 3.3651 2.3417 2.3417 1.1385 1.1385 0.9097 0.9097 0.9441 0.9441 0.8440 0.8440 0.5472 0.5472 0.2945 0.4388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.10414294 -Hartree energ DENC = -20348.02045117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19063027 PAW double counting = 18917.09121823 -18772.62786632 entropy T*S EENTRO = 0.04966979 eigenvalues EBANDS = -2134.53004786 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50099852 eV energy without entropy = -383.55066831 energy(sigma->0) = -383.51755512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3846966E-02 (-0.2406563E-04) number of electron 184.0000030 magnetization augmentation part 6.1487137 magnetization Broyden mixing: rms(total) = 0.20646E-02 rms(broyden)= 0.20526E-02 rms(prec ) = 0.24443E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5156 7.1363 3.4180 2.3394 2.3394 1.1457 1.1457 0.9852 0.9852 0.8676 0.8676 0.9570 0.9570 0.7933 0.5472 0.5472 0.2945 0.4389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.10414294 -Hartree energ DENC = -20348.57592870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18330309 PAW double counting = 18919.56316652 -18775.09841935 entropy T*S EENTRO = 0.04964287 eigenvalues EBANDS = -2133.97245844 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50484549 eV energy without entropy = -383.55448836 energy(sigma->0) = -383.52139311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1051587E-02 (-0.4220647E-05) number of electron 184.0000030 magnetization augmentation part 6.1486247 magnetization Broyden mixing: rms(total) = 0.13534E-02 rms(broyden)= 0.13519E-02 rms(prec ) = 0.16516E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5030 7.3157 3.3990 2.2747 2.2747 1.1821 1.1821 1.0868 1.0868 0.8987 0.8987 1.0381 0.8822 0.8822 0.8235 0.5472 0.5472 0.2945 0.4389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.10414294 -Hartree energ DENC = -20348.73875558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18219658 PAW double counting = 18918.47956750 -18774.01460041 entropy T*S EENTRO = 0.04962865 eigenvalues EBANDS = -2133.80978235 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50589708 eV energy without entropy = -383.55552573 energy(sigma->0) = -383.52243996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8708624E-03 (-0.1309899E-05) number of electron 184.0000030 magnetization augmentation part 6.1486080 magnetization Broyden mixing: rms(total) = 0.11200E-02 rms(broyden)= 0.11185E-02 rms(prec ) = 0.13946E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6437 8.0412 4.4227 2.5651 2.5651 1.9560 1.1795 1.1795 0.9113 0.9113 0.9442 0.9442 1.0035 1.0035 0.9251 0.8502 0.5472 0.5472 0.2945 0.4389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.10414294 -Hartree energ DENC = -20348.80881719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18069940 PAW double counting = 18917.36295122 -18772.89784488 entropy T*S EENTRO = 0.04960806 eigenvalues EBANDS = -2133.73921309 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50676794 eV energy without entropy = -383.55637600 energy(sigma->0) = -383.52330396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.2048899E-02 (-0.1668641E-04) number of electron 184.0000030 magnetization augmentation part 6.1485765 magnetization Broyden mixing: rms(total) = 0.84697E-03 rms(broyden)= 0.84404E-03 rms(prec ) = 0.97521E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6042 8.0415 4.5267 2.5599 2.5599 1.8260 1.2410 1.2410 0.9379 0.9379 0.9625 0.9625 0.9964 0.9964 0.8336 0.8336 0.7989 0.5472 0.5472 0.2945 0.4389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.10414294 -Hartree energ DENC = -20348.93811868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17654742 PAW double counting = 18917.37123305 -18772.90606791 entropy T*S EENTRO = 0.04959097 eigenvalues EBANDS = -2133.60785022 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50881684 eV energy without entropy = -383.55840780 energy(sigma->0) = -383.52534716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1304666E-03 (-0.5837361E-06) number of electron 184.0000030 magnetization augmentation part 6.1485661 magnetization Broyden mixing: rms(total) = 0.38050E-03 rms(broyden)= 0.37936E-03 rms(prec ) = 0.47814E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6270 8.1882 4.8928 2.5654 2.5654 1.7759 1.7759 1.1546 1.0980 1.0980 0.9271 0.9271 0.9712 0.9712 0.9325 0.9325 0.5472 0.5472 0.7817 0.7817 0.2945 0.4389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.10414294 -Hartree energ DENC = -20348.96148146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17696481 PAW double counting = 18917.56602330 -18773.10101874 entropy T*S EENTRO = 0.04960725 eigenvalues EBANDS = -2133.58489099 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50894730 eV energy without entropy = -383.55855455 energy(sigma->0) = -383.52548305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2125706E-03 (-0.7496037E-06) number of electron 184.0000030 magnetization augmentation part 6.1485580 magnetization Broyden mixing: rms(total) = 0.38629E-03 rms(broyden)= 0.38572E-03 rms(prec ) = 0.45089E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6562 8.3988 5.2663 2.9918 2.5214 2.1023 1.3790 1.3790 1.2093 1.0238 1.0238 0.9059 0.9059 0.5472 0.5472 1.0695 0.9691 0.9691 0.8250 0.8346 0.8346 0.2945 0.4389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.10414294 -Hartree energ DENC = -20348.98171244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17664781 PAW double counting = 18917.72379452 -18773.25899810 entropy T*S EENTRO = 0.04960808 eigenvalues EBANDS = -2133.56434827 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50915988 eV energy without entropy = -383.55876795 energy(sigma->0) = -383.52569590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1790722E-03 (-0.5336068E-06) number of electron 184.0000030 magnetization augmentation part 6.1485566 magnetization Broyden mixing: rms(total) = 0.19232E-03 rms(broyden)= 0.19172E-03 rms(prec ) = 0.23668E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6722 8.5208 5.6525 3.0929 2.4698 2.2507 1.4836 1.4836 1.3134 0.9119 0.9119 1.0472 1.0472 1.0875 1.0875 0.9250 0.9250 0.5472 0.5472 0.8149 0.8149 0.7933 0.2945 0.4389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.10414294 -Hartree energ DENC = -20349.01023530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17703147 PAW double counting = 18917.04655100 -18772.58175556 entropy T*S EENTRO = 0.04961079 eigenvalues EBANDS = -2133.53638987 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50933895 eV energy without entropy = -383.55894974 energy(sigma->0) = -383.52587588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6391405E-04 (-0.2384754E-06) number of electron 184.0000030 magnetization augmentation part 6.1485593 magnetization Broyden mixing: rms(total) = 0.16643E-03 rms(broyden)= 0.16603E-03 rms(prec ) = 0.19578E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7141 8.5888 6.0893 3.7068 2.4703 2.4703 1.7831 1.2390 1.2390 1.2849 1.0451 1.0451 0.9129 0.9129 0.5472 0.5472 1.1360 1.0140 1.0140 0.8576 0.8576 0.8220 0.8220 0.2945 0.4389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.10414294 -Hartree energ DENC = -20349.01512318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17678702 PAW double counting = 18917.11150654 -18772.64670449 entropy T*S EENTRO = 0.04961091 eigenvalues EBANDS = -2133.53132818 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50940286 eV energy without entropy = -383.55901377 energy(sigma->0) = -383.52593983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 183 total energy-change (2. order) :-0.5805505E-04 (-0.2352840E-06) number of electron 184.0000030 magnetization augmentation part 6.1485614 magnetization Broyden mixing: rms(total) = 0.11353E-03 rms(broyden)= 0.11341E-03 rms(prec ) = 0.12795E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7339 8.6843 6.3788 3.8838 2.5617 2.5617 1.9071 1.3764 1.3764 1.4473 0.2945 0.5472 0.5472 0.9132 0.9132 1.0193 1.0193 0.4389 1.0936 1.0936 0.9055 0.9055 0.9968 0.8542 0.8542 0.7750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.10414294 -Hartree energ DENC = -20349.03134553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17690911 PAW double counting = 18917.14341105 -18772.67858704 entropy T*S EENTRO = 0.04961024 eigenvalues EBANDS = -2133.51530728 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50946092 eV energy without entropy = -383.55907116 energy(sigma->0) = -383.52599766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1624893E-04 (-0.9267594E-07) number of electron 184.0000030 magnetization augmentation part 6.1485582 magnetization Broyden mixing: rms(total) = 0.70202E-04 rms(broyden)= 0.70029E-04 rms(prec ) = 0.78823E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7248 8.7519 6.4288 4.0602 2.6006 2.6006 1.8735 1.6502 1.3488 1.3488 0.2945 0.5472 0.5472 0.9149 0.9149 1.0638 1.0638 1.0427 1.0427 0.4389 0.9850 0.9850 0.9866 0.8676 0.8676 0.8095 0.8095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.10414294 -Hartree energ DENC = -20349.03510095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17686322 PAW double counting = 18917.26580776 -18772.80098175 entropy T*S EENTRO = 0.04960892 eigenvalues EBANDS = -2133.51152289 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50947717 eV energy without entropy = -383.55908608 energy(sigma->0) = -383.52601347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.9976600E-05 (-0.4799716E-07) number of electron 184.0000030 magnetization augmentation part 6.1485582 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.10414294 -Hartree energ DENC = -20349.03554915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17677951 PAW double counting = 18917.29651143 -18772.83164336 entropy T*S EENTRO = 0.04960866 eigenvalues EBANDS = -2133.51104278 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50948714 eV energy without entropy = -383.55909580 energy(sigma->0) = -383.52602336 -------------------------------------------------------------------------------------------------------- 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 -57.5860 2 -57.4230 3 -57.9676 4 -57.6512 5 -57.5693 6 -58.0269 7 -93.0674 8 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-.194E+01 0.536E+01 -.429E+01 0.140E-04 -.251E-04 0.360E-04 ----------------------------------------------------------------------------------------------- 0.394E+02 -.589E+02 -.325E+02 0.227E-12 -.284E-13 0.789E-12 -.394E+02 0.589E+02 0.325E+02 0.490E-03 0.189E-02 -.230E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15283 10.57509 4.64732 0.003891 -0.000467 -0.005499 7.71129 7.97105 3.91612 0.005184 -0.005171 0.001909 3.80513 9.14952 3.16669 0.002225 0.001815 0.002879 19.65370 12.74261 7.54183 -0.000113 0.012579 0.005536 16.75685 11.58807 7.56365 -0.003188 0.008388 -0.002507 18.15476 15.48508 7.54117 -0.005754 -0.000436 -0.000584 7.77074 9.83456 4.02116 -0.021403 -0.003278 -0.020278 4.75113 10.74402 3.43311 0.000949 -0.000407 0.003636 10.51570 10.81882 5.16206 -0.028864 0.004215 -0.002314 13.18955 9.52835 5.17153 0.004488 -0.016860 -0.008506 10.94698 8.47705 7.02828 0.000919 -0.010739 0.006890 18.46872 11.46604 6.82498 0.010490 -0.025814 0.017816 19.58158 14.47584 6.86966 0.000674 -0.005749 0.001825 19.37879 8.41345 6.76916 0.012499 0.016836 0.056195 17.43238 6.38429 5.71187 0.000391 0.060962 0.061166 17.27583 7.30089 8.63419 0.127761 0.066513 0.177207 8.14831 10.49503 2.55305 0.008614 -0.010254 0.001042 8.97048 10.23926 5.08400 0.044006 0.015954 0.016700 5.48521 11.25866 2.01786 -0.009026 0.006940 -0.011268 3.69168 11.96720 3.83824 -0.006169 -0.002868 0.006559 18.39632 11.63199 5.18056 -0.011250 -0.002477 0.002158 19.06170 9.97103 7.18851 -0.001663 0.014149 -0.013979 19.45251 14.25988 5.21238 -0.000430 0.006860 -0.002485 21.00964 15.30414 7.10314 0.002349 -0.009322 -0.018985 11.55784 9.56098 5.78670 0.003098 0.008651 -0.005796 10.07096 9.23115 8.30926 0.014950 0.006945 0.009250 13.84883 11.12214 5.26372 0.012768 0.002350 -0.030131 18.01952 7.37004 7.04331 -0.019393 -0.049676 -0.108271 18.33866 7.67961 9.94157 -0.289343 -0.066101 -0.183710 18.47930 5.13070 5.15159 0.055931 -0.076290 0.014156 5.80453 10.00251 5.52430 0.000443 0.005359 0.001299 6.38876 11.59188 5.00923 -0.001475 -0.000702 -0.001990 7.38376 10.89887 2.09143 -0.005394 -0.000629 -0.002426 7.55657 7.50999 4.90304 -0.004561 -0.001866 0.003584 8.66298 7.59017 3.51466 -0.004728 0.000175 0.001671 6.90834 7.62987 3.24513 -0.004263 -0.000875 -0.001968 3.01021 9.27418 2.41550 -0.002806 0.000849 -0.002186 3.33869 8.79498 4.09933 -0.004254 -0.000423 -0.000385 4.47755 8.35351 2.81247 -0.003408 -0.000620 0.000532 4.93074 11.72292 1.37072 0.001078 -0.004009 0.007120 2.84001 11.71903 4.22876 0.005438 -0.000665 -0.000534 11.00712 11.21924 3.81377 0.001574 0.000176 0.005900 10.48087 11.99619 6.07786 -0.001189 -0.005614 -0.001225 13.90990 8.47975 5.96051 -0.002828 0.000936 -0.006186 13.25296 9.18094 3.71966 -0.004945 -0.001058 0.006029 10.00307 7.49396 6.42358 0.000982 -0.001970 -0.003450 12.13087 7.79101 7.61685 -0.000093 0.003471 -0.000161 9.12289 9.56105 8.14362 -0.010304 -0.002232 -0.005474 10.55035 9.84104 8.96848 -0.008973 -0.005233 -0.006777 14.53634 11.42133 4.57487 -0.009399 -0.008955 0.008037 14.02173 11.56702 6.16189 -0.003343 0.006626 0.008654 19.52995 12.77295 8.63826 0.004384 0.001085 -0.004212 20.67599 12.36853 7.35488 0.006863 0.001998 -0.003483 18.76827 12.47749 4.85201 -0.000755 0.004094 -0.001079 16.75907 11.39085 8.64584 0.004415 0.001475 0.010276 16.09719 10.84764 7.08593 0.005092 -0.004506 0.010655 16.32247 12.58667 7.39807 0.002781 -0.009429 0.003835 18.13213 16.49315 7.09944 0.000289 0.005631 -0.000077 18.21601 15.59583 8.63524 0.001933 0.002856 0.000052 17.19266 15.00199 7.31316 -0.000630 0.001577 0.001935 19.69446 15.00749 4.64296 0.000117 -0.005267 0.001822 21.02076 16.00353 7.77332 0.000066 0.018219 0.015108 19.72366 8.31216 5.31898 0.003422 -0.002371 -0.018929 20.55411 8.00603 7.59284 -0.002162 0.002069 -0.010915 16.17889 5.74758 6.20688 -0.007228 -0.001873 0.001937 17.18668 7.24298 4.52058 0.000362 0.010294 -0.011052 16.16099 8.28904 8.73403 -0.007879 -0.008341 -0.003904 16.76340 5.91313 8.81524 -0.006175 -0.023960 -0.004482 18.52943 8.64926 10.16683 0.035975 0.121457 0.032394 19.14318 7.09743 10.14047 0.151529 -0.088916 0.039357 19.21926 5.35242 4.48874 -0.018449 -0.005442 0.008379 18.76662 4.37393 5.77109 -0.026094 0.049365 -0.048290 ----------------------------------------------------------------------------------- total drift: -0.012267 -0.012174 0.020850 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5094871423 eV energy without entropy= -383.5590958042 energy(sigma->0) = -383.52602336 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.672 1.505 0.017 2.194 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.317 1.947 9 0.677 0.960 0.265 1.903 10 0.678 0.983 0.238 1.900 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.961 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.915 15 0.679 0.981 0.236 1.896 16 0.679 0.978 0.236 1.893 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.974 2.194 0.006 3.174 26 0.964 2.234 0.014 3.211 27 0.964 2.235 0.014 3.213 28 0.975 2.195 0.006 3.176 29 0.961 2.242 0.014 3.218 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.162 0.004 0.000 0.166 70 0.162 0.004 0.000 0.167 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. 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): 734.168 User time (sec): 647.186 System time (sec): 86.983 Elapsed time (sec): 733.627 Maximum memory used (kb): 1305452. Average memory used (kb): N/A Minor page faults: 403312 Major page faults: 0 Voluntary context switches: 12310