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 02:00:16 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 35 1.10 36 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- 17 1.65 18 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 1.50 22 1.64 28 1.74 15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.71 28 1.77 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 0.348- 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- 49 1.02 48 1.02 11 1.73 27 0.462 0.556 0.351- 50 1.02 51 1.02 10 1.73 28 0.601 0.368 0.469- 14 1.74 15 1.75 16 1.77 29 0.611 0.384 0.663- 69 1.02 70 1.02 16 1.71 30 0.616 0.256 0.343- 72 1.02 71 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 0.376 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 1.50 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 1.02 70 0.638 0.355 0.676- 29 1.02 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) 0.205070890 0.528759070 0.309811980 0.257053600 0.398588420 0.261046750 0.126840260 0.457466250 0.211106720 0.655103710 0.637102470 0.502795110 0.558554170 0.579419590 0.504194090 0.605162910 0.774248420 0.502750060 0.259005960 0.491763390 0.268098870 0.158358990 0.537194850 0.228860240 0.350505050 0.540936840 0.344118210 0.439643760 0.476383670 0.344777560 0.364898070 0.423841770 0.468520080 0.615620060 0.573249620 0.454987790 0.652713110 0.723742150 0.457972140 0.645976990 0.420696730 0.451390500 0.581085120 0.319309910 0.380931250 0.575958340 0.365142420 0.575990220 0.271597840 0.524764940 0.170258250 0.299065030 0.511975730 0.338945290 0.182851010 0.562943430 0.134530340 0.123053590 0.598366830 0.255858900 0.613236390 0.581588190 0.345342430 0.635376890 0.498559290 0.479208040 0.648424370 0.713005670 0.347501470 0.700329350 0.765181460 0.473548280 0.385252660 0.478059610 0.385746930 0.335708410 0.461560230 0.553944860 0.461624710 0.556079110 0.350919290 0.600635140 0.368406500 0.469238090 0.611105670 0.383907180 0.662562740 0.616026830 0.256480670 0.343496870 0.193487220 0.500103220 0.368277670 0.212964980 0.579583610 0.333956890 0.246122700 0.544951590 0.139426430 0.251897420 0.375516470 0.326816290 0.288759240 0.379500000 0.234309700 0.230284650 0.381476180 0.216347150 0.100337450 0.463711200 0.161026040 0.111298770 0.439749980 0.273298570 0.149263300 0.417675750 0.187488860 0.164375270 0.586133180 0.091391850 0.094673140 0.585963220 0.281892450 0.366886420 0.560937210 0.254274920 0.349361360 0.599783530 0.405151440 0.463659220 0.424035070 0.397366940 0.441770670 0.459079470 0.248029240 0.333428860 0.374710960 0.428258970 0.404351940 0.389543870 0.507795580 0.304094580 0.478082190 0.542941630 0.351677770 0.492037890 0.597884790 0.484520800 0.571094950 0.305078680 0.467421810 0.578366270 0.410784730 0.650994660 0.638645090 0.575874750 0.689191670 0.618408360 0.490349510 0.625622890 0.623896040 0.323447630 0.558634720 0.569520620 0.576354540 0.536561590 0.542407450 0.472344860 0.544081390 0.629343240 0.493190750 0.604400940 0.824657310 0.473285690 0.607200510 0.779774210 0.575699360 0.573100680 0.750093830 0.487533290 0.656478070 0.750374360 0.309536970 0.700699960 0.800190270 0.518253380 0.657449620 0.415595670 0.354559120 0.685111310 0.400301040 0.506143670 0.539304790 0.287360010 0.413767900 0.572884110 0.362120410 0.301394580 0.538688010 0.414496860 0.582251520 0.558755730 0.295636240 0.587678360 0.617682370 0.432493190 0.677802330 0.638158680 0.354843810 0.676050910 0.640644190 0.267635870 0.299279500 0.625555570 0.218748860 0.384757370 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) 0.20507089 0.52875907 0.30981198 0.25705360 0.39858842 0.26104675 0.12684026 0.45746625 0.21110672 0.65510371 0.63710247 0.50279511 0.55855417 0.57941959 0.50419409 0.60516291 0.77424842 0.50275006 0.25900596 0.49176339 0.26809887 0.15835899 0.53719485 0.22886024 0.35050505 0.54093684 0.34411821 0.43964376 0.47638367 0.34477756 0.36489807 0.42384177 0.46852008 0.61562006 0.57324962 0.45498779 0.65271311 0.72374215 0.45797214 0.64597699 0.42069673 0.45139050 0.58108512 0.31930991 0.38093125 0.57595834 0.36514242 0.57599022 0.27159784 0.52476494 0.17025825 0.29906503 0.51197573 0.33894529 0.18285101 0.56294343 0.13453034 0.12305359 0.59836683 0.25585890 0.61323639 0.58158819 0.34534243 0.63537689 0.49855929 0.47920804 0.64842437 0.71300567 0.34750147 0.70032935 0.76518146 0.47354828 0.38525266 0.47805961 0.38574693 0.33570841 0.46156023 0.55394486 0.46162471 0.55607911 0.35091929 0.60063514 0.36840650 0.46923809 0.61110567 0.38390718 0.66256274 0.61602683 0.25648067 0.34349687 0.19348722 0.50010322 0.36827767 0.21296498 0.57958361 0.33395689 0.24612270 0.54495159 0.13942643 0.25189742 0.37551647 0.32681629 0.28875924 0.37950000 0.23430970 0.23028465 0.38147618 0.21634715 0.10033745 0.46371120 0.16102604 0.11129877 0.43974998 0.27329857 0.14926330 0.41767575 0.18748886 0.16437527 0.58613318 0.09139185 0.09467314 0.58596322 0.28189245 0.36688642 0.56093721 0.25427492 0.34936136 0.59978353 0.40515144 0.46365922 0.42403507 0.39736694 0.44177067 0.45907947 0.24802924 0.33342886 0.37471096 0.42825897 0.40435194 0.38954387 0.50779558 0.30409458 0.47808219 0.54294163 0.35167777 0.49203789 0.59788479 0.48452080 0.57109495 0.30507868 0.46742181 0.57836627 0.41078473 0.65099466 0.63864509 0.57587475 0.68919167 0.61840836 0.49034951 0.62562289 0.62389604 0.32344763 0.55863472 0.56952062 0.57635454 0.53656159 0.54240745 0.47234486 0.54408139 0.62934324 0.49319075 0.60440094 0.82465731 0.47328569 0.60720051 0.77977421 0.57569936 0.57310068 0.75009383 0.48753329 0.65647807 0.75037436 0.30953697 0.70069996 0.80019027 0.51825338 0.65744962 0.41559567 0.35455912 0.68511131 0.40030104 0.50614367 0.53930479 0.28736001 0.41376790 0.57288411 0.36212041 0.30139458 0.53868801 0.41449686 0.58225152 0.55875573 0.29563624 0.58767836 0.61768237 0.43249319 0.67780233 0.63815868 0.35484381 0.67605091 0.64064419 0.26763587 0.29927950 0.62555557 0.21874886 0.38475737 position of ions in cartesian coordinates (Angst): 6.15212670 10.57518140 4.64717970 7.71160800 7.97176840 3.91570125 3.80520780 9.14932500 3.16660080 19.65311130 12.74204940 7.54192665 16.75662510 11.58839180 7.56291135 18.15488730 15.48496840 7.54125090 7.77017880 9.83526780 4.02148305 4.75076970 10.74389700 3.43290360 10.51515150 10.81873680 5.16177315 13.18931280 9.52767340 5.17166340 10.94694210 8.47683540 7.02780120 18.46860180 11.46499240 6.82481685 19.58139330 14.47484300 6.86958210 19.37930970 8.41393460 6.77085750 17.43255360 6.38619820 5.71396875 17.27875020 7.30284840 8.63985330 8.14793520 10.49529880 2.55387375 8.97195090 10.23951460 5.08417935 5.48553030 11.25886860 2.01795510 3.69160770 11.96733660 3.83788350 18.39709170 11.63176380 5.18013645 19.06130670 9.97118580 7.18812060 19.45273110 14.26011340 5.21252205 21.00988050 15.30362920 7.10322420 11.55757980 9.56119220 5.78620395 10.07125230 9.23120460 8.30917290 13.84874130 11.12158220 5.26378935 18.01905420 7.36813000 7.03857135 18.33317010 7.67814360 9.93844110 18.48080490 5.12961340 5.15245305 5.80461660 10.00206440 5.52416505 6.38894940 11.59167220 5.00935335 7.38368100 10.89903180 2.09139645 7.55692260 7.51032940 4.90224435 8.66277720 7.59000000 3.51464550 6.90853950 7.62952360 3.24520725 3.01012350 9.27422400 2.41539060 3.33896310 8.79499960 4.09947855 4.47789900 8.35351500 2.81233290 4.93125810 11.72266360 1.37087775 2.84019420 11.71926440 4.22838675 11.00659260 11.21874420 3.81412380 10.48084080 11.99567060 6.07727160 13.90977660 8.48070140 5.96050410 13.25312010 9.18158940 3.72043860 10.00286580 7.49421920 6.42388455 12.13055820 7.79087740 7.61693370 9.12283740 9.56164380 8.14412445 10.55033310 9.84075780 8.96827185 14.53562400 11.42189900 4.57618020 14.02265430 11.56732540 6.16177095 19.52983980 12.77290180 8.63812125 20.67575010 12.36816720 7.35524265 18.76868670 12.47792080 4.85171445 16.75904160 11.39041240 8.64531810 16.09684770 10.84814900 7.08517290 16.32244170 12.58686480 7.39786125 18.13202820 16.49314620 7.09928535 18.21601530 15.59548420 8.63549040 17.19302040 15.00187660 7.31299935 19.69434210 15.00748720 4.64305455 21.02099880 16.00380540 7.77380070 19.72348860 8.31191340 5.31838680 20.55333930 8.00602080 7.59215505 16.17914370 5.74720020 6.20651850 17.18652330 7.24240820 4.52091870 16.16064030 8.28993720 8.73377280 16.76267190 5.91272480 8.81517540 18.53047110 8.64986380 10.16703495 19.14476040 7.09687620 10.14076365 19.21932570 5.35271740 4.48919250 18.76666710 4.37497720 5.77136055 -------------------------------------------------------------------------------------------------------- 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 563019. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7987. 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 2393 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) : 0.1448142E+04 (-0.4419413E+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 = 13993.77089104 -Hartree energ DENC = -19512.03317883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78755000 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00761161 eigenvalues EBANDS = -1103.24126006 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.14156594 eV energy without entropy = 1448.13395434 energy(sigma->0) = 1448.13902874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223655E+04 (-0.1147041E+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 = 13993.77089104 -Hartree energ DENC = -19512.03317883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78755000 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05592113 eigenvalues EBANDS = -2326.94453804 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.48659748 eV energy without entropy = 224.43067635 energy(sigma->0) = 224.46795710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5873435E+03 (-0.5841981E+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 = 13993.77089104 -Hartree energ DENC = -19512.03317883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78755000 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03462036 eigenvalues EBANDS = -2914.26675862 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.85692388 eV energy without entropy = -362.89154423 energy(sigma->0) = -362.86846399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7061239E+02 (-0.7037477E+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 = 13993.77089104 -Hartree energ DENC = -19512.03317883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78755000 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03914508 eigenvalues EBANDS = -2984.88367005 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.46931058 eV energy without entropy = -433.50845566 energy(sigma->0) = -433.48235894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1583799E+01 (-0.1581192E+01) number of electron 184.0000040 magnetization augmentation part 8.2861919 magnetization Broyden mixing: rms(total) = 0.42619E+01 rms(broyden)= 0.42594E+01 rms(prec ) = 0.44220E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.77089104 -Hartree energ DENC = -19512.03317883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78755000 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03935824 eigenvalues EBANDS = -2986.46768176 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.05310913 eV energy without entropy = -435.09246737 energy(sigma->0) = -435.06622854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4596378E+02 (-0.1480347E+02) number of electron 184.0000035 magnetization augmentation part 6.3921846 magnetization Broyden mixing: rms(total) = 0.20797E+01 rms(broyden)= 0.20790E+01 rms(prec ) = 0.21182E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1509 1.1509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.77089104 -Hartree energ DENC = -19940.81328186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.09746624 PAW double counting = 10125.00492856 -9979.51517556 entropy T*S EENTRO = 0.04792667 eigenvalues EBANDS = -2531.92379193 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08933124 eV energy without entropy = -389.13725791 energy(sigma->0) = -389.10530680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3468936E+01 (-0.1350814E+01) number of electron 184.0000035 magnetization augmentation part 6.1007630 magnetization Broyden mixing: rms(total) = 0.10403E+01 rms(broyden)= 0.10400E+01 rms(prec ) = 0.10654E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2890 1.2890 1.2890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.77089104 -Hartree energ DENC = -20083.68498957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.31032830 PAW double counting = 15020.47345595 -14875.70594644 entropy T*S EENTRO = 0.02679994 eigenvalues EBANDS = -2393.05264003 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62039523 eV energy without entropy = -385.64719517 energy(sigma->0) = -385.62932854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1478332E+01 (-0.2079074E+00) number of electron 184.0000036 magnetization augmentation part 6.1965642 magnetization Broyden mixing: rms(total) = 0.43133E+00 rms(broyden)= 0.43126E+00 rms(prec ) = 0.45080E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4754 2.2751 1.0755 1.0755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.77089104 -Hartree energ DENC = -20157.12435615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.30932021 PAW double counting = 17248.55349254 -17103.99720526 entropy T*S EENTRO = 0.04040307 eigenvalues EBANDS = -2321.93631462 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.14206357 eV energy without entropy = -384.18246664 energy(sigma->0) = -384.15553126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5388218E+00 (-0.1650630E+00) number of electron 184.0000035 magnetization augmentation part 6.1680550 magnetization Broyden mixing: rms(total) = 0.13901E+00 rms(broyden)= 0.13884E+00 rms(prec ) = 0.15785E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3070 2.2859 1.0939 0.9240 0.9240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.77089104 -Hartree energ DENC = -20239.91701448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.50776077 PAW double counting = 18934.54773858 -18790.30022338 entropy T*S EENTRO = 0.02579840 eigenvalues EBANDS = -2242.47989831 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60324179 eV energy without entropy = -383.62904018 energy(sigma->0) = -383.61184125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6106483E-01 (-0.4076885E-01) number of electron 184.0000034 magnetization augmentation part 6.1606928 magnetization Broyden mixing: rms(total) = 0.10209E+00 rms(broyden)= 0.10191E+00 rms(prec ) = 0.11884E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1946 2.3088 1.1063 1.0144 0.7717 0.7717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.77089104 -Hartree energ DENC = -20255.85865510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.90938395 PAW double counting = 18987.31984973 -18843.04050653 entropy T*S EENTRO = 0.02926946 eigenvalues EBANDS = -2226.91411510 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54217695 eV energy without entropy = -383.57144641 energy(sigma->0) = -383.55193344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3417480E-01 (-0.1544178E-01) number of electron 184.0000035 magnetization augmentation part 6.1561098 magnetization Broyden mixing: rms(total) = 0.89109E-01 rms(broyden)= 0.88964E-01 rms(prec ) = 0.10629E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1918 2.2466 1.3415 1.1117 1.1117 0.9107 0.4287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.77089104 -Hartree energ DENC = -20265.45931828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.13240714 PAW double counting = 19015.63409062 -18871.33058373 entropy T*S EENTRO = 0.04036074 eigenvalues EBANDS = -2217.53755528 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50800215 eV energy without entropy = -383.54836290 energy(sigma->0) = -383.52145573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1717404E-01 (-0.2144644E-01) number of electron 184.0000035 magnetization augmentation part 6.1587223 magnetization Broyden mixing: rms(total) = 0.88910E-01 rms(broyden)= 0.88671E-01 rms(prec ) = 0.10190E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1375 2.0551 1.9014 1.0629 1.0629 0.7573 0.7573 0.3659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.77089104 -Hartree energ DENC = -20281.04367665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.37424104 PAW double counting = 18999.43216887 -18855.06936179 entropy T*S EENTRO = 0.04136284 eigenvalues EBANDS = -2202.23815906 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49082812 eV energy without entropy = -383.53219096 energy(sigma->0) = -383.50461573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1512226E-01 (-0.1725245E-01) number of electron 184.0000034 magnetization augmentation part 6.1543841 magnetization Broyden mixing: rms(total) = 0.72156E-01 rms(broyden)= 0.71876E-01 rms(prec ) = 0.84975E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1101 2.1196 2.1196 1.0779 1.0779 0.8201 0.8201 0.4227 0.4227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.77089104 -Hartree energ DENC = -20290.39552369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.54451402 PAW double counting = 18989.38531642 -18845.00083104 entropy T*S EENTRO = 0.04340886 eigenvalues EBANDS = -2193.06518705 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47570586 eV energy without entropy = -383.51911472 energy(sigma->0) = -383.49017548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1403235E-01 (-0.6799589E-02) number of electron 184.0000035 magnetization augmentation part 6.1530849 magnetization Broyden mixing: rms(total) = 0.42416E-01 rms(broyden)= 0.42270E-01 rms(prec ) = 0.52850E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2059 2.5633 2.5633 1.0891 1.0891 0.9574 0.9574 0.8172 0.4081 0.4081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.77089104 -Hartree energ DENC = -20301.36120007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.72577431 PAW double counting = 18983.06059489 -18838.65229571 entropy T*S EENTRO = 0.04144856 eigenvalues EBANDS = -2182.28859211 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46167351 eV energy without entropy = -383.50312207 energy(sigma->0) = -383.47548970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2414312E-02 (-0.1524487E-02) number of electron 184.0000035 magnetization augmentation part 6.1506157 magnetization Broyden mixing: rms(total) = 0.37588E-01 rms(broyden)= 0.37431E-01 rms(prec ) = 0.44760E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2007 2.8773 2.6247 0.9273 0.9273 1.1214 1.1214 1.0386 0.4582 0.4582 0.4525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.77089104 -Hartree energ DENC = -20319.12652411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.98373322 PAW double counting = 18961.89719184 -18817.45285754 entropy T*S EENTRO = 0.04073765 eigenvalues EBANDS = -2164.81413689 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45925920 eV energy without entropy = -383.49999685 energy(sigma->0) = -383.47283841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3012309E-02 (-0.1786362E-02) number of electron 184.0000035 magnetization augmentation part 6.1503473 magnetization Broyden mixing: rms(total) = 0.23244E-01 rms(broyden)= 0.23179E-01 rms(prec ) = 0.28550E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2040 3.3100 2.5235 0.9794 0.9794 1.1254 1.1254 1.0489 0.6178 0.6178 0.4582 0.4582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.77089104 -Hartree energ DENC = -20326.39241727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06796652 PAW double counting = 18949.15709005 -18804.70463412 entropy T*S EENTRO = 0.04081139 eigenvalues EBANDS = -2157.64368470 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46227151 eV energy without entropy = -383.50308289 energy(sigma->0) = -383.47587530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.7087018E-02 (-0.2549190E-03) number of electron 184.0000035 magnetization augmentation part 6.1491071 magnetization Broyden mixing: rms(total) = 0.15546E-01 rms(broyden)= 0.15527E-01 rms(prec ) = 0.19821E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2698 3.8229 2.4659 1.4642 1.0222 1.0222 1.1574 1.1574 0.8718 0.8718 0.4750 0.4750 0.4319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.77089104 -Hartree energ DENC = -20333.42806395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13069433 PAW double counting = 18935.53312669 -18791.07500996 entropy T*S EENTRO = 0.04061325 eigenvalues EBANDS = -2150.68331552 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46935852 eV energy without entropy = -383.50997178 energy(sigma->0) = -383.48289627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1107242E-01 (-0.2962663E-03) number of electron 184.0000035 magnetization augmentation part 6.1483834 magnetization Broyden mixing: rms(total) = 0.82885E-02 rms(broyden)= 0.82236E-02 rms(prec ) = 0.11056E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3740 4.6196 2.4816 2.2667 1.2351 1.0315 1.0315 0.9335 0.9335 0.9753 0.9753 0.4740 0.4740 0.4304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.77089104 -Hartree energ DENC = -20341.11089003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18416679 PAW double counting = 18925.86108159 -18781.40158038 entropy T*S EENTRO = 0.04068969 eigenvalues EBANDS = -2143.06649524 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48043094 eV energy without entropy = -383.52112063 energy(sigma->0) = -383.49399417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1176647E-01 (-0.1808957E-03) number of electron 184.0000035 magnetization augmentation part 6.1489049 magnetization Broyden mixing: rms(total) = 0.60325E-02 rms(broyden)= 0.60188E-02 rms(prec ) = 0.73190E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4339 5.3727 2.7127 2.3933 1.3402 1.0466 1.0466 1.1137 1.1137 0.9079 0.9079 0.7375 0.4753 0.4753 0.4320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.77089104 -Hartree energ DENC = -20346.90660282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19879469 PAW double counting = 18919.50003160 -18775.03888917 entropy T*S EENTRO = 0.04075617 eigenvalues EBANDS = -2137.29888452 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49219741 eV energy without entropy = -383.53295358 energy(sigma->0) = -383.50578280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6213517E-02 (-0.7360377E-04) number of electron 184.0000035 magnetization augmentation part 6.1489122 magnetization Broyden mixing: rms(total) = 0.59530E-02 rms(broyden)= 0.59456E-02 rms(prec ) = 0.67646E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4400 5.8880 2.7540 2.5019 1.0748 1.0748 1.1987 1.1492 1.1492 0.9040 0.9040 0.8119 0.8119 0.4731 0.4731 0.4306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.77089104 -Hartree energ DENC = -20348.88748545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20096205 PAW double counting = 18921.57680075 -18777.11558054 entropy T*S EENTRO = 0.04082202 eigenvalues EBANDS = -2135.32652638 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49841093 eV energy without entropy = -383.53923294 energy(sigma->0) = -383.51201827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3115469E-02 (-0.1326743E-04) number of electron 184.0000035 magnetization augmentation part 6.1485493 magnetization Broyden mixing: rms(total) = 0.56775E-02 rms(broyden)= 0.56753E-02 rms(prec ) = 0.63846E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5302 6.5853 3.1731 2.4427 1.6306 1.3832 1.3832 1.0158 1.0158 0.9754 0.9754 0.8860 0.8860 0.7512 0.4741 0.4741 0.4312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.77089104 -Hartree energ DENC = -20349.66892302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20222737 PAW double counting = 18925.82452034 -18781.36336301 entropy T*S EENTRO = 0.04076136 eigenvalues EBANDS = -2134.54934605 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50152640 eV energy without entropy = -383.54228775 energy(sigma->0) = -383.51511351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5861721E-02 (-0.4265729E-04) number of electron 184.0000035 magnetization augmentation part 6.1485447 magnetization Broyden mixing: rms(total) = 0.21542E-02 rms(broyden)= 0.21471E-02 rms(prec ) = 0.25286E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5751 7.1906 3.4841 2.3934 2.3934 1.1579 1.1579 1.0755 1.0755 0.9893 0.9893 0.8854 0.8854 0.8751 0.8444 0.4740 0.4740 0.4311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.77089104 -Hartree energ DENC = -20350.42462932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19209132 PAW double counting = 18933.46760211 -18789.00536994 entropy T*S EENTRO = 0.04065631 eigenvalues EBANDS = -2133.79033522 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50738812 eV energy without entropy = -383.54804443 energy(sigma->0) = -383.52094022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1965902E-02 (-0.1091176E-04) number of electron 184.0000035 magnetization augmentation part 6.1484732 magnetization Broyden mixing: rms(total) = 0.21258E-02 rms(broyden)= 0.21151E-02 rms(prec ) = 0.23473E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5708 7.3281 3.5131 2.3866 2.3866 1.3253 1.3253 1.1682 1.1682 0.9966 0.9966 0.9128 0.9128 0.8670 0.8038 0.8038 0.4740 0.4740 0.4311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.77089104 -Hartree energ DENC = -20350.70228898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18977334 PAW double counting = 18934.49554248 -18790.03288011 entropy T*S EENTRO = 0.04065760 eigenvalues EBANDS = -2133.51275498 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50935402 eV energy without entropy = -383.55001162 energy(sigma->0) = -383.52290655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9343398E-03 (-0.4414725E-05) number of electron 184.0000035 magnetization augmentation part 6.1483798 magnetization Broyden mixing: rms(total) = 0.15290E-02 rms(broyden)= 0.15273E-02 rms(prec ) = 0.17450E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5766 7.5536 3.6638 2.3197 2.3197 1.4775 1.4775 1.2042 1.1122 1.1122 0.9657 0.9657 0.9214 0.9214 0.8901 0.8901 0.7821 0.4740 0.4740 0.4311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.77089104 -Hartree energ DENC = -20350.75045381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18774858 PAW double counting = 18932.54356815 -18788.08091854 entropy T*S EENTRO = 0.04068965 eigenvalues EBANDS = -2133.46351901 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51028836 eV energy without entropy = -383.55097801 energy(sigma->0) = -383.52385158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6567575E-03 (-0.1489711E-05) number of electron 184.0000035 magnetization augmentation part 6.1484022 magnetization Broyden mixing: rms(total) = 0.84758E-03 rms(broyden)= 0.84705E-03 rms(prec ) = 0.10023E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6495 8.0425 4.4552 2.5715 2.5715 1.5515 1.5515 1.0074 1.0074 1.1219 1.1219 0.9193 0.9193 1.1198 0.9992 0.9992 0.8256 0.8256 0.4740 0.4740 0.4311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.77089104 -Hartree energ DENC = -20350.82603465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18699090 PAW double counting = 18932.08830066 -18787.62571670 entropy T*S EENTRO = 0.04069022 eigenvalues EBANDS = -2133.38777218 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51094512 eV energy without entropy = -383.55163534 energy(sigma->0) = -383.52450852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.6989271E-03 (-0.3802041E-05) number of electron 184.0000035 magnetization augmentation part 6.1484410 magnetization Broyden mixing: rms(total) = 0.58340E-03 rms(broyden)= 0.58236E-03 rms(prec ) = 0.66297E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6548 8.1514 4.7249 2.6193 2.6193 1.6179 1.3288 1.3288 0.9975 0.9975 1.2037 1.2037 1.2633 0.9140 0.9140 1.0599 0.4740 0.4740 0.4311 0.8376 0.8376 0.7517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.77089104 -Hartree energ DENC = -20350.88421848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18549958 PAW double counting = 18932.30762397 -18787.84504842 entropy T*S EENTRO = 0.04068521 eigenvalues EBANDS = -2133.32878254 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51164404 eV energy without entropy = -383.55232926 energy(sigma->0) = -383.52520578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1893927E-03 (-0.5003450E-06) number of electron 184.0000035 magnetization augmentation part 6.1484123 magnetization Broyden mixing: rms(total) = 0.29333E-03 rms(broyden)= 0.29292E-03 rms(prec ) = 0.35605E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7048 8.5270 5.3036 2.9256 2.5710 1.8634 1.4621 1.4621 1.2000 1.2000 1.0049 1.0049 1.1529 1.1529 0.9179 0.9179 0.4740 0.4740 0.4311 0.9085 0.9085 0.8220 0.8220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.77089104 -Hartree energ DENC = -20350.90557880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18563079 PAW double counting = 18932.33494830 -18787.87249102 entropy T*S EENTRO = 0.04067717 eigenvalues EBANDS = -2133.30761651 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51183344 eV energy without entropy = -383.55251061 energy(sigma->0) = -383.52539249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1444240E-03 (-0.5303533E-06) number of electron 184.0000035 magnetization augmentation part 6.1484127 magnetization Broyden mixing: rms(total) = 0.19069E-03 rms(broyden)= 0.18970E-03 rms(prec ) = 0.22558E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7024 8.5309 5.5510 2.8424 2.4405 1.9670 1.9670 1.3103 1.3103 1.3065 0.9897 0.9897 1.1571 1.1571 0.9232 0.9232 0.4740 0.4740 0.4311 0.9573 0.9573 0.8564 0.8564 0.7822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.77089104 -Hartree energ DENC = -20350.92640533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18556835 PAW double counting = 18932.05507690 -18787.59263962 entropy T*S EENTRO = 0.04067157 eigenvalues EBANDS = -2133.28684637 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51197786 eV energy without entropy = -383.55264943 energy(sigma->0) = -383.52553505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5062671E-04 (-0.1399247E-06) number of electron 184.0000035 magnetization augmentation part 6.1484114 magnetization Broyden mixing: rms(total) = 0.13865E-03 rms(broyden)= 0.13847E-03 rms(prec ) = 0.16928E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7743 8.6119 6.1733 3.5431 2.6826 2.3495 2.1084 1.3973 1.3973 0.9956 0.9956 1.1656 1.1656 1.2143 1.2143 0.9213 0.9213 0.4740 0.4740 0.4311 0.9342 0.9342 0.8443 0.8443 0.7911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.77089104 -Hartree energ DENC = -20350.93384723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18563253 PAW double counting = 18932.08133353 -18787.61897114 entropy T*S EENTRO = 0.04066884 eigenvalues EBANDS = -2133.27944164 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51202849 eV energy without entropy = -383.55269733 energy(sigma->0) = -383.52558477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.6353880E-04 (-0.3048369E-06) number of electron 184.0000035 magnetization augmentation part 6.1484133 magnetization Broyden mixing: rms(total) = 0.18651E-03 rms(broyden)= 0.18647E-03 rms(prec ) = 0.19698E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7464 8.6475 6.2514 3.6380 2.5546 2.4082 1.8921 1.3051 1.3051 1.4481 1.4481 1.1467 1.1467 0.9889 0.9889 0.9191 0.9191 0.4740 0.4740 0.4311 0.9821 0.9821 0.8565 0.8565 0.7980 0.7980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.77089104 -Hartree energ DENC = -20350.94396811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18557782 PAW double counting = 18931.82423081 -18787.36187889 entropy T*S EENTRO = 0.04066170 eigenvalues EBANDS = -2133.26931198 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51209203 eV energy without entropy = -383.55275372 energy(sigma->0) = -383.52564593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5881649E-05 (-0.7266470E-07) number of electron 184.0000035 magnetization augmentation part 6.1484133 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.77089104 -Hartree energ DENC = -20350.94681808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18558321 PAW double counting = 18931.94436258 -18787.48198671 entropy T*S EENTRO = 0.04065794 eigenvalues EBANDS = -2133.26649348 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51209791 eV energy without entropy = -383.55275584 energy(sigma->0) = -383.52565055 -------------------------------------------------------------------------------------------------------- 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 -57.5749 2 -57.4052 3 -57.9618 4 -57.6627 5 -57.5776 6 -58.0306 7 -93.0522 8 -93.5144 9 -93.0179 10 -92.7497 11 -92.7385 12 -93.1895 13 -93.5860 14 -93.1549 15 -92.7977 16 -92.8847 17 -79.3548 18 -79.6894 19 -80.4209 20 -80.2408 21 -79.5114 22 -79.8375 23 -80.5091 24 -80.3012 25 -71.9314 26 -72.1819 27 -72.2033 28 -71.9445 29 -72.4090 30 -72.2576 31 -41.6910 32 -41.5974 33 -43.4005 34 -41.2030 35 -41.1579 36 -41.2638 37 -41.7591 38 -41.7934 39 -41.7282 40 -44.7465 41 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0.643E-04 -.226E-04 0.385E+02 -.317E+01 -.269E+02 -.408E+02 0.515E+01 0.271E+02 0.232E+01 -.201E+01 -.186E+00 0.548E-05 0.502E-05 0.451E-04 0.191E+02 0.565E+02 -.247E+02 -.202E+02 -.594E+02 0.251E+02 0.110E+01 0.286E+01 -.378E+00 0.153E-04 0.370E-04 0.160E-04 -.277E+02 -.579E+02 -.550E+02 0.290E+02 0.647E+02 0.567E+02 -.133E+01 -.686E+01 -.169E+01 -.105E-04 -.951E-05 0.385E-05 -.751E+02 0.569E+02 -.449E+02 0.807E+02 -.610E+02 0.464E+02 -.566E+01 0.412E+01 -.150E+01 -.221E-04 0.303E-04 -.149E-04 -.698E+02 0.114E+02 0.646E+02 0.750E+02 -.981E+01 -.694E+02 -.514E+01 -.155E+01 0.477E+01 0.921E-04 0.723E-04 -.521E-04 -.347E+02 0.830E+02 -.332E+02 0.366E+02 -.884E+02 0.375E+02 -.195E+01 0.539E+01 -.432E+01 0.288E-04 -.310E-04 0.103E-03 ----------------------------------------------------------------------------------------------- 0.392E+02 -.588E+02 -.327E+02 -.547E-12 -.384E-12 -.220E-12 -.392E+02 0.588E+02 0.328E+02 0.160E-03 -.185E-02 0.393E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15213 10.57518 4.64718 0.007494 -0.002606 0.003288 7.71161 7.97177 3.91570 -0.008169 -0.011128 0.003725 3.80521 9.14933 3.16660 -0.003036 0.002876 -0.000609 19.65311 12.74205 7.54193 0.009531 0.000951 -0.001210 16.75663 11.58839 7.56291 0.004420 -0.008449 0.009828 18.15489 15.48497 7.54125 -0.000244 0.000305 -0.000641 7.77018 9.83527 4.02148 0.018753 -0.008686 0.005500 4.75077 10.74390 3.43290 0.009737 0.003777 0.003000 10.51515 10.81874 5.16177 0.032745 0.004146 0.009119 13.18931 9.52767 5.17166 -0.006382 0.020974 -0.003046 10.94694 8.47684 7.02780 -0.000596 0.022197 0.010964 18.46860 11.46499 6.82482 -0.007092 0.032768 -0.007191 19.58139 14.47484 6.86958 0.011228 0.023798 0.007340 19.37931 8.41393 6.77086 -0.048930 -0.026978 -0.079264 17.43255 6.38620 5.71397 0.033131 -0.117548 -0.079046 17.27875 7.30285 8.63985 -0.181035 -0.081385 -0.348282 8.14794 10.49530 2.55387 0.004512 0.001892 -0.017194 8.97195 10.23951 5.08418 -0.051259 -0.011258 -0.011265 5.48553 11.25887 2.01796 -0.004027 -0.003879 0.003056 3.69161 11.96734 3.83788 0.001312 -0.000607 0.000716 18.39709 11.63176 5.18014 -0.002499 0.006070 0.008459 19.06131 9.97119 7.18812 0.012151 -0.012945 0.021975 19.45273 14.26011 5.21252 -0.004490 -0.008397 -0.003527 21.00988 15.30363 7.10322 -0.005679 0.010421 0.008121 11.55758 9.56119 5.78620 0.006492 -0.007120 0.004626 10.07125 9.23120 8.30917 -0.010453 -0.005515 -0.003648 13.84874 11.12158 5.26379 -0.004484 0.010828 0.010173 18.01905 7.36813 7.03857 0.027578 0.090212 0.239089 18.33317 7.67814 9.93844 0.235257 0.058185 0.162533 18.48080 5.12961 5.15245 -0.055988 0.064081 -0.013600 5.80462 10.00206 5.52417 -0.001140 0.007699 0.000965 6.38895 11.59167 5.00935 -0.005204 0.000281 -0.001641 7.38368 10.89903 2.09140 0.000632 -0.003374 0.002142 7.55692 7.51033 4.90224 -0.005229 -0.002789 0.011974 8.66278 7.59000 3.51465 0.004438 0.003330 -0.002500 6.90854 7.62952 3.24521 -0.003006 0.004163 -0.002374 3.01012 9.27422 2.41539 0.000638 -0.001682 0.001462 3.33896 8.79500 4.09948 -0.003861 -0.000805 -0.002404 4.47790 8.35352 2.81233 -0.005092 0.000413 0.001128 4.93126 11.72266 1.37088 -0.009050 0.005590 -0.006402 2.84019 11.71926 4.22839 -0.005939 -0.002985 0.004854 11.00659 11.21874 3.81412 0.003759 0.006317 -0.005915 10.48084 11.99567 6.07727 -0.002460 0.004996 0.004748 13.90978 8.48070 5.96050 0.003132 -0.017960 0.003347 13.25312 9.18159 3.72044 -0.000771 -0.007844 -0.009709 10.00287 7.49422 6.42388 -0.004522 -0.010741 -0.006412 12.13056 7.79088 7.61693 0.002986 0.000675 -0.001392 9.12284 9.56164 8.14412 0.007776 -0.009366 -0.006469 10.55033 9.84076 8.96827 0.001799 0.004520 0.002297 14.53562 11.42190 4.57618 0.014688 -0.006059 -0.024559 14.02265 11.56733 6.16177 -0.013543 -0.008340 -0.002025 19.52984 12.77290 8.63812 0.001418 0.002278 0.004294 20.67575 12.36817 7.35524 0.002292 0.004212 -0.003830 18.76869 12.47792 4.85171 -0.007121 -0.010784 0.007211 16.75904 11.39041 8.64532 0.002303 0.006356 0.002112 16.09685 10.84815 7.08517 0.001887 -0.003859 0.008808 16.32244 12.58686 7.39786 0.001995 -0.003932 0.002868 18.13203 16.49315 7.09929 0.002667 -0.000452 0.003343 18.21602 15.59548 8.63549 0.001579 0.003660 -0.004703 17.19302 15.00188 7.31300 -0.006374 0.000066 0.002132 19.69434 15.00749 4.64305 0.002896 0.003546 -0.002337 21.02100 16.00381 7.77380 -0.003197 -0.013137 -0.013949 19.72349 8.31191 5.31839 0.009006 0.006457 0.020039 20.55334 8.00602 7.59216 0.022593 -0.001862 0.025933 16.17914 5.74720 6.20652 -0.010652 0.005082 0.011754 17.18652 7.24241 4.52092 -0.000132 0.015191 -0.011151 16.16064 8.28994 8.73377 0.026643 -0.018183 0.018476 16.76267 5.91272 8.81518 0.021386 0.021511 0.017874 18.53047 8.64986 10.16703 -0.024745 -0.013353 0.003474 19.14476 7.09688 10.14076 -0.047593 0.013483 -0.003774 19.21933 5.35272 4.48919 -0.003575 -0.007720 0.003987 18.76667 4.37498 5.77136 0.006717 -0.021582 0.003334 ----------------------------------------------------------------------------------- total drift: -0.016812 -0.021978 0.017696 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5120979075 eV energy without entropy= -383.5527558435 energy(sigma->0) = -383.52565055 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 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 0.959 0.333 1.960 8 0.672 0.958 0.317 1.948 9 0.677 0.962 0.266 1.905 10 0.678 0.984 0.239 1.901 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.336 1.962 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.915 15 0.679 0.982 0.237 1.898 16 0.680 0.980 0.237 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 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 2.978 0.005 4.217 23 1.242 2.953 0.010 4.204 24 1.245 2.943 0.010 4.199 25 0.974 2.195 0.006 3.174 26 0.964 2.234 0.014 3.211 27 0.964 2.236 0.014 3.213 28 0.974 2.195 0.006 3.176 29 0.963 2.239 0.014 3.216 30 0.964 2.233 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 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 0.165 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 0.153 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 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.10 55.78 3.03 91.91 total amount of memory used by VASP MPI-rank0 563019. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7987. 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): 687.562 User time (sec): 622.121 System time (sec): 65.441 Elapsed time (sec): 687.404 Maximum memory used (kb): 1291544. Average memory used (kb): N/A Minor page faults: 450733 Major page faults: 0 Voluntary context switches: 11593