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 09:11:16 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 0.398 0.262- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.127 0.457 0.211- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.655 0.637 0.503- 53 1.10 52 1.10 13 1.86 12 1.88 5 0.559 0.579 0.505- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.605 0.775 0.503- 58 1.10 60 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 1.67 1 1.86 3 1.87 9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.66 25 1.75 10 0.440 0.476 0.344- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.365 0.424 0.469- 46 1.49 47 1.49 26 1.73 25 1.76 12 0.616 0.573 0.456- 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 1.73 15 0.581 0.319 0.380- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.576 0.365 0.575- 68 1.49 67 1.49 28 1.75 29 1.75 17 0.272 0.524 0.170- 33 0.98 7 1.65 18 0.299 0.512 0.339- 7 1.65 9 1.66 19 0.183 0.563 0.134- 40 0.97 8 1.67 20 0.123 0.598 0.257- 41 0.97 8 1.67 21 0.613 0.582 0.346- 54 0.98 12 1.65 22 0.636 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 0.766 0.473- 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 0.461 0.554- 48 1.02 49 1.02 11 1.73 27 0.462 0.556 0.350- 51 1.02 50 1.02 10 1.73 28 0.601 0.369 0.469- 14 1.73 16 1.75 15 1.76 29 0.612 0.384 0.663- 70 0.99 69 1.00 16 1.75 30 0.615 0.257 0.342- 71 1.02 72 1.03 15 1.72 31 0.194 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 0.379 0.235- 2 1.10 36 0.230 0.382 0.217- 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 0.188- 3 1.10 40 0.164 0.586 0.092- 19 0.97 41 0.095 0.586 0.282- 20 0.97 42 0.367 0.561 0.255- 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 0.334 0.375 0.428- 11 1.49 47 0.405 0.390 0.508- 11 1.49 48 0.304 0.478 0.542- 26 1.02 49 0.351 0.492 0.598- 26 1.02 50 0.485 0.571 0.305- 27 1.02 51 0.467 0.578 0.410- 27 1.02 52 0.651 0.639 0.576- 4 1.10 53 0.689 0.619 0.490- 4 1.10 54 0.625 0.624 0.324- 21 0.98 55 0.559 0.570 0.578- 5 1.10 56 0.537 0.542 0.474- 5 1.10 57 0.544 0.629 0.494- 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 0.657 0.750 0.309- 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 0.288 0.414- 15 1.49 66 0.573 0.363 0.301- 15 1.49 67 0.539 0.414 0.583- 16 1.49 68 0.559 0.295 0.588- 16 1.49 69 0.617 0.432 0.678- 29 1.00 70 0.638 0.355 0.676- 29 0.99 71 0.640 0.267 0.298- 30 1.02 72 0.625 0.218 0.384- 30 1.03 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) 0.205192380 0.528922560 0.309601320 0.256968030 0.398435010 0.261530150 0.126761350 0.457482030 0.211273550 0.655263490 0.637343430 0.502610090 0.558792790 0.579318630 0.505492400 0.605067550 0.774513140 0.502774850 0.259130630 0.491634770 0.268277770 0.158357520 0.537146090 0.228936040 0.350682680 0.541112520 0.344413620 0.439636730 0.476114120 0.344348720 0.365135440 0.423959040 0.468703960 0.615672240 0.573479910 0.455520200 0.652604210 0.724012990 0.457771410 0.646099690 0.420755810 0.451460670 0.581189040 0.319340940 0.380442550 0.575752660 0.364575050 0.574795980 0.271542980 0.523823580 0.169762160 0.299138250 0.511938700 0.338619820 0.182598860 0.562729300 0.134326250 0.123139110 0.598202860 0.256749690 0.612531420 0.581854100 0.346047150 0.635772050 0.498754920 0.479328060 0.648336600 0.713026010 0.347370860 0.700155050 0.765805340 0.472859160 0.385423400 0.478340180 0.386073260 0.335649160 0.461258380 0.554111720 0.461637100 0.555709780 0.350156490 0.600865650 0.368559870 0.469409670 0.611993350 0.384361300 0.662710340 0.615416110 0.256535340 0.342474300 0.193578130 0.500452310 0.368159710 0.213128990 0.579789750 0.333514600 0.246325180 0.544818720 0.139197940 0.251726160 0.375113150 0.327108600 0.288692260 0.379292410 0.234787170 0.230230110 0.381648440 0.216590210 0.100369130 0.463919680 0.161037350 0.111080460 0.439810560 0.273348820 0.149122510 0.417590570 0.187686740 0.164049200 0.586269670 0.091570020 0.094694890 0.585636010 0.282440200 0.367091060 0.561286270 0.254866020 0.349392390 0.599841280 0.405498390 0.463614170 0.423645630 0.396758050 0.441649130 0.458524150 0.247705480 0.333786620 0.374763750 0.428137440 0.404650580 0.389539630 0.507816260 0.304074460 0.477619200 0.542482340 0.351385900 0.492280070 0.597862940 0.484843870 0.570676300 0.304715910 0.466994750 0.578389340 0.409820880 0.651227070 0.638766070 0.575740380 0.689391170 0.619079440 0.489875150 0.625328000 0.623650880 0.323578960 0.558562210 0.570038630 0.577707960 0.537108470 0.541865120 0.473717200 0.544041160 0.629018990 0.493534310 0.604342670 0.824876240 0.473178810 0.607137180 0.780161390 0.575726320 0.572946830 0.750395430 0.487729680 0.656539950 0.750265300 0.309276100 0.700583170 0.800402170 0.518000450 0.657481160 0.415729870 0.354740150 0.685300640 0.400484290 0.506440080 0.539290080 0.287982550 0.413853360 0.572992730 0.362507470 0.301313010 0.538529460 0.413708290 0.582691450 0.559143280 0.295181750 0.587690860 0.617303080 0.432339150 0.677609230 0.637965510 0.355180330 0.676221600 0.640354640 0.267484810 0.298453480 0.625123950 0.218232160 0.383672370 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) 0.20519238 0.52892256 0.30960132 0.25696803 0.39843501 0.26153015 0.12676135 0.45748203 0.21127355 0.65526349 0.63734343 0.50261009 0.55879279 0.57931863 0.50549240 0.60506755 0.77451314 0.50277485 0.25913063 0.49163477 0.26827777 0.15835752 0.53714609 0.22893604 0.35068268 0.54111252 0.34441362 0.43963673 0.47611412 0.34434872 0.36513544 0.42395904 0.46870396 0.61567224 0.57347991 0.45552020 0.65260421 0.72401299 0.45777141 0.64609969 0.42075581 0.45146067 0.58118904 0.31934094 0.38044255 0.57575266 0.36457505 0.57479598 0.27154298 0.52382358 0.16976216 0.29913825 0.51193870 0.33861982 0.18259886 0.56272930 0.13432625 0.12313911 0.59820286 0.25674969 0.61253142 0.58185410 0.34604715 0.63577205 0.49875492 0.47932806 0.64833660 0.71302601 0.34737086 0.70015505 0.76580534 0.47285916 0.38542340 0.47834018 0.38607326 0.33564916 0.46125838 0.55411172 0.46163710 0.55570978 0.35015649 0.60086565 0.36855987 0.46940967 0.61199335 0.38436130 0.66271034 0.61541611 0.25653534 0.34247430 0.19357813 0.50045231 0.36815971 0.21312899 0.57978975 0.33351460 0.24632518 0.54481872 0.13919794 0.25172616 0.37511315 0.32710860 0.28869226 0.37929241 0.23478717 0.23023011 0.38164844 0.21659021 0.10036913 0.46391968 0.16103735 0.11108046 0.43981056 0.27334882 0.14912251 0.41759057 0.18768674 0.16404920 0.58626967 0.09157002 0.09469489 0.58563601 0.28244020 0.36709106 0.56128627 0.25486602 0.34939239 0.59984128 0.40549839 0.46361417 0.42364563 0.39675805 0.44164913 0.45852415 0.24770548 0.33378662 0.37476375 0.42813744 0.40465058 0.38953963 0.50781626 0.30407446 0.47761920 0.54248234 0.35138590 0.49228007 0.59786294 0.48484387 0.57067630 0.30471591 0.46699475 0.57838934 0.40982088 0.65122707 0.63876607 0.57574038 0.68939117 0.61907944 0.48987515 0.62532800 0.62365088 0.32357896 0.55856221 0.57003863 0.57770796 0.53710847 0.54186512 0.47371720 0.54404116 0.62901899 0.49353431 0.60434267 0.82487624 0.47317881 0.60713718 0.78016139 0.57572632 0.57294683 0.75039543 0.48772968 0.65653995 0.75026530 0.30927610 0.70058317 0.80040217 0.51800045 0.65748116 0.41572987 0.35474015 0.68530064 0.40048429 0.50644008 0.53929008 0.28798255 0.41385336 0.57299273 0.36250747 0.30131301 0.53852946 0.41370829 0.58269145 0.55914328 0.29518175 0.58769086 0.61730308 0.43233915 0.67760923 0.63796551 0.35518033 0.67622160 0.64035464 0.26748481 0.29845348 0.62512395 0.21823216 0.38367237 position of ions in cartesian coordinates (Angst): 6.15577140 10.57845120 4.64401980 7.70904090 7.96870020 3.92295225 3.80284050 9.14964060 3.16910325 19.65790470 12.74686860 7.53915135 16.76378370 11.58637260 7.58238600 18.15202650 15.49026280 7.54162275 7.77391890 9.83269540 4.02416655 4.75072560 10.74292180 3.43404060 10.52048040 10.82225040 5.16620430 13.18910190 9.52228240 5.16523080 10.95406320 8.47918080 7.03055940 18.47016720 11.46959820 6.83280300 19.57812630 14.48025980 6.86657115 19.38299070 8.41511620 6.77191005 17.43567120 6.38681880 5.70663825 17.27257980 7.29150100 8.62193970 8.14628940 10.47647160 2.54643240 8.97414750 10.23877400 5.07929730 5.47796580 11.25458600 2.01489375 3.69417330 11.96405720 3.85124535 18.37594260 11.63708200 5.19070725 19.07316150 9.97509840 7.18992090 19.45009800 14.26052020 5.21056290 21.00465150 15.31610680 7.09288740 11.56270200 9.56680360 5.79109890 10.06947480 9.22516760 8.31167580 13.84911300 11.11419560 5.25234735 18.02596950 7.37119740 7.04114505 18.35980050 7.68722600 9.94065510 18.46248330 5.13070680 5.13711450 5.80734390 10.00904620 5.52239565 6.39386970 11.59579500 5.00271900 7.38975540 10.89637440 2.08796910 7.55178480 7.50226300 4.90662900 8.66076780 7.58584820 3.52180755 6.90690330 7.63296880 3.24885315 3.01107390 9.27839360 2.41556025 3.33241380 8.79621120 4.10023230 4.47367530 8.35181140 2.81530110 4.92147600 11.72539340 1.37355030 2.84084670 11.71272020 4.23660300 11.01273180 11.22572540 3.82299030 10.48177170 11.99682560 6.08247585 13.90842510 8.47291260 5.95137075 13.24947390 9.17048300 3.71558220 10.01359860 7.49527500 6.42206160 12.13951740 7.79079260 7.61724390 9.12223380 9.55238400 8.13723510 10.54157700 9.84560140 8.96794410 14.54531610 11.41352600 4.57073865 14.00984250 11.56778680 6.14731320 19.53681210 12.77532140 8.63610570 20.68173510 12.38158880 7.34812725 18.75984000 12.47301760 4.85368440 16.75686630 11.40077260 8.66561940 16.11325410 10.83730240 7.10575800 16.32123480 12.58037980 7.40301465 18.13028010 16.49752480 7.09768215 18.21411540 15.60322780 8.63589480 17.18840490 15.00790860 7.31594520 19.69619850 15.00530600 4.63914150 21.01749510 16.00804340 7.77000675 19.72443480 8.31459740 5.32110225 20.55901920 8.00968580 7.59660120 16.17870240 5.75965100 6.20780040 17.18978190 7.25014940 4.51969515 16.15588380 8.27416580 8.74037175 16.77429840 5.90363500 8.81536290 18.51909240 8.64678300 10.16413845 19.13896530 7.10360660 10.14332400 19.21063920 5.34969620 4.47680220 18.75371850 4.36464320 5.75508555 -------------------------------------------------------------------------------------------------------- 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 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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 2385 Maximum index for augmentation-charges 1427 (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) : 0.1448527E+04 (-0.4419518E+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 = 13985.68507322 -Hartree energ DENC = -19503.42224380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78644505 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00950959 eigenvalues EBANDS = -1103.38136392 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.52737232 eV energy without entropy = 1448.51786273 energy(sigma->0) = 1448.52420246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224064E+04 (-0.1147094E+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 = 13985.68507322 -Hartree energ DENC = -19503.42224380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78644505 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05658047 eigenvalues EBANDS = -2327.49195819 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.46384894 eV energy without entropy = 224.40726847 energy(sigma->0) = 224.44498878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5874764E+03 (-0.5843576E+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 = 13985.68507322 -Hartree energ DENC = -19503.42224380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78644505 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03402657 eigenvalues EBANDS = -2914.94583067 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.01257745 eV energy without entropy = -363.04660402 energy(sigma->0) = -363.02391964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7050809E+02 (-0.7027562E+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 = 13985.68507322 -Hartree energ DENC = -19503.42224380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78644505 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03963508 eigenvalues EBANDS = -2985.45953207 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.52067033 eV energy without entropy = -433.56030541 energy(sigma->0) = -433.53388203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1581604E+01 (-0.1578987E+01) number of electron 184.0000006 magnetization augmentation part 8.2923592 magnetization Broyden mixing: rms(total) = 0.42633E+01 rms(broyden)= 0.42609E+01 rms(prec ) = 0.44236E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.68507322 -Hartree energ DENC = -19503.42224380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78644505 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03972921 eigenvalues EBANDS = -2987.04123044 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.10227457 eV energy without entropy = -435.14200378 energy(sigma->0) = -435.11551764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4604834E+02 (-0.1482440E+02) number of electron 184.0000010 magnetization augmentation part 6.3962796 magnetization Broyden mixing: rms(total) = 0.20805E+01 rms(broyden)= 0.20797E+01 rms(prec ) = 0.21189E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1503 1.1503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.68507322 -Hartree energ DENC = -19932.39693702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.12553646 PAW double counting = 10120.40401249 -9974.91740348 entropy T*S EENTRO = 0.05416545 eigenvalues EBANDS = -2532.25008447 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.05393176 eV energy without entropy = -389.10809721 energy(sigma->0) = -389.07198691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3476434E+01 (-0.1332316E+01) number of electron 184.0000012 magnetization augmentation part 6.1049777 magnetization Broyden mixing: rms(total) = 0.10408E+01 rms(broyden)= 0.10406E+01 rms(prec ) = 0.10660E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2876 1.2876 1.2876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.68507322 -Hartree energ DENC = -20075.25682640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.34108276 PAW double counting = 15010.44407334 -14865.68172577 entropy T*S EENTRO = 0.03746285 eigenvalues EBANDS = -2393.38834349 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.57749789 eV energy without entropy = -385.61496075 energy(sigma->0) = -385.58998551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1455890E+01 (-0.2067502E+00) number of electron 184.0000013 magnetization augmentation part 6.1970679 magnetization Broyden mixing: rms(total) = 0.43958E+00 rms(broyden)= 0.43948E+00 rms(prec ) = 0.46004E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4480 2.2126 1.0657 1.0657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.68507322 -Hartree energ DENC = -20148.47137929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.34719778 PAW double counting = 17228.23716830 -17083.68766952 entropy T*S EENTRO = 0.04463657 eigenvalues EBANDS = -2322.51834065 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.12160799 eV energy without entropy = -384.16624456 energy(sigma->0) = -384.13648684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.5352423E+00 (-0.2128139E+00) number of electron 184.0000012 magnetization augmentation part 6.1797867 magnetization Broyden mixing: rms(total) = 0.15334E+00 rms(broyden)= 0.15309E+00 rms(prec ) = 0.17236E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2921 2.3158 1.0611 1.0611 0.7304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.68507322 -Hartree energ DENC = -20228.01737578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.32023695 PAW double counting = 18825.41969281 -18681.15641981 entropy T*S EENTRO = 0.04115133 eigenvalues EBANDS = -2246.12043004 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58636573 eV energy without entropy = -383.62751706 energy(sigma->0) = -383.60008284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.8079797E-01 (-0.4580295E-01) number of electron 184.0000012 magnetization augmentation part 6.1621502 magnetization Broyden mixing: rms(total) = 0.10786E+00 rms(broyden)= 0.10767E+00 rms(prec ) = 0.12360E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1618 2.2988 1.1376 0.9207 0.7259 0.7259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.68507322 -Hartree energ DENC = -20247.74382617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.99824938 PAW double counting = 18996.57823673 -18852.31460918 entropy T*S EENTRO = 0.03546854 eigenvalues EBANDS = -2226.98586587 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50556776 eV energy without entropy = -383.54103630 energy(sigma->0) = -383.51739061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3363457E-01 (-0.5857705E-02) number of electron 184.0000012 magnetization augmentation part 6.1607668 magnetization Broyden mixing: rms(total) = 0.68634E-01 rms(broyden)= 0.68599E-01 rms(prec ) = 0.85180E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1960 2.2369 1.4138 1.0492 1.0492 0.8378 0.5891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.68507322 -Hartree energ DENC = -20256.20246272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.14346695 PAW double counting = 18992.35804911 -18848.06089104 entropy T*S EENTRO = 0.04366234 eigenvalues EBANDS = -2218.68053666 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47193320 eV energy without entropy = -383.51559553 energy(sigma->0) = -383.48648731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3231825E-01 (-0.5384015E-02) number of electron 184.0000012 magnetization augmentation part 6.1612713 magnetization Broyden mixing: rms(total) = 0.56151E-01 rms(broyden)= 0.56087E-01 rms(prec ) = 0.70493E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1669 2.0147 2.0147 1.1125 1.1125 0.7057 0.6040 0.6040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.68507322 -Hartree energ DENC = -20273.21359946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.43493469 PAW double counting = 18976.14200829 -18831.78427318 entropy T*S EENTRO = 0.05017582 eigenvalues EBANDS = -2201.99563992 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43961495 eV energy without entropy = -383.48979077 energy(sigma->0) = -383.45634022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.7428805E-02 (-0.4028915E-02) number of electron 184.0000012 magnetization augmentation part 6.1588756 magnetization Broyden mixing: rms(total) = 0.79593E-01 rms(broyden)= 0.79385E-01 rms(prec ) = 0.90252E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1266 2.1582 2.1582 1.0690 1.0690 0.8595 0.8595 0.5089 0.3306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.68507322 -Hartree energ DENC = -20285.48011718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.63266518 PAW double counting = 18959.57833103 -18815.18745913 entropy T*S EENTRO = 0.05047283 eigenvalues EBANDS = -2189.95285769 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43218614 eV energy without entropy = -383.48265897 energy(sigma->0) = -383.44901042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.9030561E-02 (-0.3656734E-02) number of electron 184.0000012 magnetization augmentation part 6.1559287 magnetization Broyden mixing: rms(total) = 0.53958E-01 rms(broyden)= 0.53753E-01 rms(prec ) = 0.65010E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0570 2.2093 2.2093 1.0868 1.0868 0.8124 0.8124 0.6081 0.3438 0.3438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.68507322 -Hartree energ DENC = -20293.16272652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.77141261 PAW double counting = 18960.81165197 -18816.40997918 entropy T*S EENTRO = 0.05246856 eigenvalues EBANDS = -2182.41276184 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42315558 eV energy without entropy = -383.47562414 energy(sigma->0) = -383.44064510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1470066E-02 (-0.2554861E-02) number of electron 184.0000013 magnetization augmentation part 6.1546976 magnetization Broyden mixing: rms(total) = 0.53076E-01 rms(broyden)= 0.52882E-01 rms(prec ) = 0.62158E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1176 2.5518 2.5518 1.0502 1.0502 1.0643 1.0643 0.5976 0.5976 0.3242 0.3242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.68507322 -Hartree energ DENC = -20298.24000745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.84955559 PAW double counting = 18956.23245324 -18811.82230575 entropy T*S EENTRO = 0.04871851 eigenvalues EBANDS = -2177.41687847 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42168551 eV energy without entropy = -383.47040402 energy(sigma->0) = -383.43792502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1781835E-02 (-0.1819309E-02) number of electron 184.0000012 magnetization augmentation part 6.1544036 magnetization Broyden mixing: rms(total) = 0.14645E-01 rms(broyden)= 0.14400E-01 rms(prec ) = 0.23251E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1847 3.2594 2.5030 1.0792 1.0792 1.1275 1.1275 1.0208 0.5992 0.5992 0.3182 0.3182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.68507322 -Hartree energ DENC = -20311.56926616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02877270 PAW double counting = 18936.18270105 -18791.74709685 entropy T*S EENTRO = 0.04912114 eigenvalues EBANDS = -2164.29091436 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41990368 eV energy without entropy = -383.46902481 energy(sigma->0) = -383.43627739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7741642E-02 (-0.6281491E-03) number of electron 184.0000012 magnetization augmentation part 6.1528514 magnetization Broyden mixing: rms(total) = 0.17513E-01 rms(broyden)= 0.17488E-01 rms(prec ) = 0.22261E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2280 3.6092 2.4729 1.3280 1.3280 1.0911 1.0911 1.0494 0.9239 0.6026 0.6026 0.3187 0.3187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.68507322 -Hartree energ DENC = -20323.35535052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16459928 PAW double counting = 18920.84877828 -18776.40156350 entropy T*S EENTRO = 0.04834567 eigenvalues EBANDS = -2152.65923335 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42764532 eV energy without entropy = -383.47599099 energy(sigma->0) = -383.44376054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1350741E-01 (-0.3810816E-03) number of electron 184.0000012 magnetization augmentation part 6.1528729 magnetization Broyden mixing: rms(total) = 0.22802E-01 rms(broyden)= 0.22746E-01 rms(prec ) = 0.25550E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2469 4.0477 2.4899 1.3344 1.3344 1.2070 1.2070 1.0859 0.8788 0.8788 0.5548 0.5548 0.3184 0.3184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.68507322 -Hartree energ DENC = -20331.63503927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21402792 PAW double counting = 18907.79567330 -18763.34577039 entropy T*S EENTRO = 0.04915098 eigenvalues EBANDS = -2144.44597410 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44115273 eV energy without entropy = -383.49030372 energy(sigma->0) = -383.45753639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.6139830E-02 (-0.1866870E-03) number of electron 184.0000012 magnetization augmentation part 6.1526097 magnetization Broyden mixing: rms(total) = 0.23310E-01 rms(broyden)= 0.23251E-01 rms(prec ) = 0.26457E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3195 5.0286 2.4401 2.2769 1.1744 1.1744 1.0599 1.0599 0.9065 0.8113 0.8113 0.5457 0.5457 0.3188 0.3188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.68507322 -Hartree energ DENC = -20335.45398200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22886401 PAW double counting = 18902.11743885 -18757.66381237 entropy T*S EENTRO = 0.04838001 eigenvalues EBANDS = -2140.65095988 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44729256 eV energy without entropy = -383.49567257 energy(sigma->0) = -383.46341923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5778860E-02 (-0.1101484E-03) number of electron 184.0000012 magnetization augmentation part 6.1525833 magnetization Broyden mixing: rms(total) = 0.77535E-02 rms(broyden)= 0.76142E-02 rms(prec ) = 0.88585E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3447 5.4438 2.5032 2.4007 1.3000 1.3000 1.0695 1.0367 1.0367 0.8697 0.8697 0.6367 0.5334 0.5334 0.3189 0.3189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.68507322 -Hartree energ DENC = -20339.02905555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24943685 PAW double counting = 18902.79786345 -18758.34416455 entropy T*S EENTRO = 0.04928047 eigenvalues EBANDS = -2137.10321091 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45307142 eV energy without entropy = -383.50235189 energy(sigma->0) = -383.46949825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5545297E-02 (-0.5051972E-04) number of electron 184.0000012 magnetization augmentation part 6.1519885 magnetization Broyden mixing: rms(total) = 0.78761E-02 rms(broyden)= 0.78493E-02 rms(prec ) = 0.88535E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4072 6.0356 2.7553 2.5581 1.4568 1.4568 1.2086 0.9787 0.9787 0.8727 0.8727 0.8945 0.7422 0.5331 0.5331 0.3188 0.3188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.68507322 -Hartree energ DENC = -20340.37574612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25032605 PAW double counting = 18906.73108363 -18762.27750589 entropy T*S EENTRO = 0.04915933 eigenvalues EBANDS = -2135.76271253 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45861672 eV energy without entropy = -383.50777604 energy(sigma->0) = -383.47500316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5923467E-02 (-0.4300942E-04) number of electron 184.0000012 magnetization augmentation part 6.1523001 magnetization Broyden mixing: rms(total) = 0.30110E-02 rms(broyden)= 0.29876E-02 rms(prec ) = 0.35677E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4452 6.5704 3.2201 2.4369 1.4677 1.4677 1.3188 1.0316 1.0316 0.8936 0.8936 0.9539 0.9539 0.6067 0.5419 0.5419 0.3188 0.3188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.68507322 -Hartree energ DENC = -20341.25891973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23965526 PAW double counting = 18912.30413589 -18767.84970050 entropy T*S EENTRO = 0.04888513 eigenvalues EBANDS = -2134.87537505 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46454019 eV energy without entropy = -383.51342531 energy(sigma->0) = -383.48083523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3064873E-02 (-0.1635793E-04) number of electron 184.0000012 magnetization augmentation part 6.1523043 magnetization Broyden mixing: rms(total) = 0.24495E-02 rms(broyden)= 0.24490E-02 rms(prec ) = 0.28346E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4503 6.9793 3.2818 2.3112 1.8444 1.3806 1.3806 1.1043 1.1043 0.9224 0.9224 0.8790 0.8790 0.7042 0.7042 0.5346 0.5346 0.3188 0.3188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.68507322 -Hartree energ DENC = -20341.73809143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23461028 PAW double counting = 18914.26747339 -18769.81251689 entropy T*S EENTRO = 0.04894722 eigenvalues EBANDS = -2134.39480644 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46760506 eV energy without entropy = -383.51655228 energy(sigma->0) = -383.48392080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1191376E-02 (-0.3755302E-05) number of electron 184.0000012 magnetization augmentation part 6.1522495 magnetization Broyden mixing: rms(total) = 0.15959E-02 rms(broyden)= 0.15932E-02 rms(prec ) = 0.19052E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4913 7.2831 3.4488 2.1090 2.1090 1.6213 1.6213 1.1172 1.1172 1.0113 1.0113 0.9053 0.9053 0.8497 0.8497 0.6668 0.5358 0.5358 0.3188 0.3188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.68507322 -Hartree energ DENC = -20341.92843249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23277090 PAW double counting = 18913.79980721 -18769.34448434 entropy T*S EENTRO = 0.04894012 eigenvalues EBANDS = -2134.20417665 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46879644 eV energy without entropy = -383.51773655 energy(sigma->0) = -383.48510981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1708061E-02 (-0.7528051E-05) number of electron 184.0000012 magnetization augmentation part 6.1520689 magnetization Broyden mixing: rms(total) = 0.17126E-02 rms(broyden)= 0.17100E-02 rms(prec ) = 0.19379E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5363 7.6158 4.1387 2.3268 2.3268 1.5784 1.3267 1.3267 1.1680 1.1680 0.9276 0.9276 0.8906 0.8906 0.9687 0.7685 0.3188 0.3188 0.6649 0.5365 0.5365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.68507322 -Hartree energ DENC = -20342.09191163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23086160 PAW double counting = 18913.99282843 -18769.53773896 entropy T*S EENTRO = 0.04893907 eigenvalues EBANDS = -2134.04026183 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47050450 eV energy without entropy = -383.51944356 energy(sigma->0) = -383.48681752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.8966416E-03 (-0.3089326E-05) number of electron 184.0000012 magnetization augmentation part 6.1520395 magnetization Broyden mixing: rms(total) = 0.53669E-03 rms(broyden)= 0.52980E-03 rms(prec ) = 0.65164E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5707 7.9945 4.4530 2.4943 2.4943 1.5317 1.5317 1.3394 1.3394 0.9115 0.9115 0.9848 0.9848 1.0403 0.9242 0.9242 0.3188 0.3188 0.7506 0.6634 0.5365 0.5365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.68507322 -Hartree energ DENC = -20342.19549639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22933003 PAW double counting = 18914.40489038 -18769.94997132 entropy T*S EENTRO = 0.04888583 eigenvalues EBANDS = -2133.93581849 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47140114 eV energy without entropy = -383.52028697 energy(sigma->0) = -383.48769641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.3630494E-03 (-0.1532944E-05) number of electron 184.0000012 magnetization augmentation part 6.1520817 magnetization Broyden mixing: rms(total) = 0.76578E-03 rms(broyden)= 0.76255E-03 rms(prec ) = 0.86149E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6162 8.1488 4.9643 2.5857 2.5857 1.8132 1.8132 1.3060 1.3060 0.9311 0.9311 0.9541 0.9541 1.1017 1.1017 1.0564 0.8162 0.8162 0.3188 0.3188 0.6605 0.5364 0.5364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.68507322 -Hartree energ DENC = -20342.23113873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22824759 PAW double counting = 18913.94361183 -18769.48850014 entropy T*S EENTRO = 0.04887020 eigenvalues EBANDS = -2133.89963375 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47176419 eV energy without entropy = -383.52063439 energy(sigma->0) = -383.48805425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2782884E-03 (-0.8773056E-06) number of electron 184.0000012 magnetization augmentation part 6.1520715 magnetization Broyden mixing: rms(total) = 0.56840E-03 rms(broyden)= 0.56699E-03 rms(prec ) = 0.64249E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6430 8.5110 5.2386 3.0617 2.6133 1.7210 1.7210 1.3976 1.3976 1.1889 1.1889 0.9274 0.9274 0.9738 0.9738 0.9438 0.9438 0.9559 0.3188 0.3188 0.7163 0.6779 0.5364 0.5364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.68507322 -Hartree energ DENC = -20342.25013397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22801830 PAW double counting = 18913.53057784 -18769.07548850 entropy T*S EENTRO = 0.04887952 eigenvalues EBANDS = -2133.88067448 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47204248 eV energy without entropy = -383.52092199 energy(sigma->0) = -383.48833565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1186624E-03 (-0.4948300E-06) number of electron 184.0000012 magnetization augmentation part 6.1520847 magnetization Broyden mixing: rms(total) = 0.40690E-03 rms(broyden)= 0.40673E-03 rms(prec ) = 0.45379E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6590 8.5543 5.7108 3.1076 2.5344 1.6427 1.6427 1.4822 1.4822 1.4596 1.2185 1.2185 0.9370 0.9370 0.9400 0.9400 0.9692 0.9692 0.9173 0.3188 0.3188 0.7750 0.6664 0.5364 0.5364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.68507322 -Hartree energ DENC = -20342.27228480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22815824 PAW double counting = 18913.09248495 -18768.63739081 entropy T*S EENTRO = 0.04888942 eigenvalues EBANDS = -2133.85879695 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47216114 eV energy without entropy = -383.52105056 energy(sigma->0) = -383.48845761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5095414E-04 (-0.2190594E-06) number of electron 184.0000012 magnetization augmentation part 6.1520934 magnetization Broyden mixing: rms(total) = 0.14556E-03 rms(broyden)= 0.14340E-03 rms(prec ) = 0.16645E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6912 8.6329 6.0795 3.4510 2.5618 2.2128 1.9988 1.5367 1.3092 1.3092 1.2446 1.2446 0.9293 0.9293 0.9379 0.9379 0.9927 0.9927 0.9989 0.3188 0.3188 0.8017 0.8017 0.6667 0.5364 0.5364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.68507322 -Hartree energ DENC = -20342.27719835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22814245 PAW double counting = 18913.30525818 -18768.85023745 entropy T*S EENTRO = 0.04889915 eigenvalues EBANDS = -2133.85385489 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47221209 eV energy without entropy = -383.52111124 energy(sigma->0) = -383.48851181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.3681190E-04 (-0.1708713E-06) number of electron 184.0000012 magnetization augmentation part 6.1520867 magnetization Broyden mixing: rms(total) = 0.17342E-03 rms(broyden)= 0.17281E-03 rms(prec ) = 0.19400E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6656 8.6785 6.0853 3.5421 2.4149 2.4149 1.6680 1.6680 1.3413 1.3413 1.1600 1.1600 1.1065 1.1065 0.9356 0.9356 0.9562 0.9562 0.9861 0.8679 0.8679 0.3188 0.3188 0.7341 0.6688 0.5364 0.5364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.68507322 -Hartree energ DENC = -20342.28969480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22830206 PAW double counting = 18913.37182378 -18768.91684627 entropy T*S EENTRO = 0.04890225 eigenvalues EBANDS = -2133.84151475 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47224890 eV energy without entropy = -383.52115115 energy(sigma->0) = -383.48854965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7695849E-05 (-0.5920174E-07) number of electron 184.0000012 magnetization augmentation part 6.1520867 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.68507322 -Hartree energ DENC = -20342.29366438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22835940 PAW double counting = 18913.34874138 -18768.89376521 entropy T*S EENTRO = 0.04889859 eigenvalues EBANDS = -2133.83760519 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47225660 eV energy without entropy = -383.52115519 energy(sigma->0) = -383.48855613 -------------------------------------------------------------------------------------------------------- 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 -57.5698 2 -57.4032 3 -57.9575 4 -57.6518 5 -57.5770 6 -58.0302 7 -93.0518 8 -93.5071 9 -93.0714 10 -92.7964 11 -92.7808 12 -93.1778 13 -93.5820 14 -93.1256 15 -92.8266 16 -92.8743 17 -79.3587 18 -79.7235 19 -80.4144 20 -80.2378 21 -79.5188 22 -79.7884 23 -80.5021 24 -80.2928 25 -71.9924 26 -72.2266 27 -72.2669 28 -71.9518 29 -72.1821 30 -72.3306 31 -41.6930 32 -41.5979 33 -43.4219 34 -41.2024 35 -41.1517 36 -41.2645 37 -41.7601 38 -41.7887 39 -41.7219 40 -44.7331 41 -44.6773 42 -39.7849 43 -39.7626 44 -39.7086 45 -39.7792 46 -39.7132 47 -39.8056 48 -42.9227 49 -42.9224 50 -42.9120 51 -42.9926 52 -41.7677 53 -41.6897 54 -43.5654 55 -41.3968 56 -41.3262 57 -41.4518 58 -41.8212 59 -41.8507 60 -41.7956 61 -44.8226 62 -44.7458 63 -39.9191 64 -39.8177 65 -39.8511 66 -39.8393 67 -39.8032 68 -39.9019 69 -43.1229 70 -43.1741 71 -42.9980 72 -42.9711 E-fermi : -5.2001 XC(G=0): -1.0381 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0649 2.00000 2 -24.9903 2.00000 3 -24.5129 2.00000 4 -24.4400 2.00000 5 -24.1534 2.00000 6 -24.0621 2.00000 7 -23.6421 2.00000 8 -23.5295 2.00000 9 -20.5311 2.00000 10 -20.5245 2.00000 11 -20.3719 2.00000 12 -20.3274 2.00000 13 -19.5876 2.00000 14 -19.5552 2.00000 15 -17.2974 2.00000 16 -17.2153 2.00000 17 -16.8095 2.00000 18 -16.6878 2.00000 19 -16.4059 2.00000 20 -16.2607 2.00000 21 -13.7093 2.00000 22 -13.5859 2.00000 23 -13.3681 2.00000 24 -13.2401 2.00000 25 -12.8162 2.00000 26 -12.7818 2.00000 27 -12.5648 2.00000 28 -12.4970 2.00000 29 -12.2879 2.00000 30 -12.1498 2.00000 31 -11.7162 2.00000 32 -11.6355 2.00000 33 -11.5461 2.00000 34 -11.3817 2.00000 35 -11.3498 2.00000 36 -11.2995 2.00000 37 -10.5528 2.00000 38 -10.5257 2.00000 39 -10.2418 2.00000 40 -10.1691 2.00000 41 -10.0108 2.00000 42 -9.9149 2.00000 43 -9.8552 2.00000 44 -9.7767 2.00000 45 -9.6659 2.00000 46 -9.6341 2.00000 47 -9.5434 2.00000 48 -9.5011 2.00000 49 -9.4622 2.00000 50 -9.3759 2.00000 51 -9.2808 2.00000 52 -9.1659 2.00000 53 -9.1425 2.00000 54 -9.0889 2.00000 55 -9.0724 2.00000 56 -8.9446 2.00000 57 -8.7972 2.00000 58 -8.7157 2.00000 59 -8.6387 2.00000 60 -8.6232 2.00000 61 -8.4817 2.00000 62 -8.4525 2.00000 63 -8.2420 2.00000 64 -8.1956 2.00000 65 -8.1117 2.00000 66 -8.0706 2.00000 67 -7.9354 2.00000 68 -7.9196 2.00000 69 -7.8596 2.00000 70 -7.7836 2.00000 71 -7.5725 2.00000 72 -7.4712 2.00000 73 -7.4435 2.00000 74 -7.3439 2.00000 75 -7.2213 2.00000 76 -7.1098 2.00000 77 -7.0785 2.00000 78 -7.0204 2.00000 79 -6.8759 2.00000 80 -6.8578 2.00000 81 -6.7767 2.00000 82 -6.7293 2.00000 83 -6.6999 2.00000 84 -6.5632 2.00000 85 -6.1035 2.00000 86 -6.0491 2.00000 87 -5.9507 2.00000 88 -5.9003 2.00001 89 -5.4078 2.05739 90 -5.3806 2.02360 91 -5.3711 2.00572 92 -5.3383 1.91328 93 -0.8334 -0.00000 94 -0.7589 -0.00000 95 -0.3749 -0.00000 96 -0.3419 -0.00000 97 -0.2038 -0.00000 98 -0.1096 -0.00000 99 -0.0538 -0.00000 100 -0.0347 -0.00000 101 0.1487 0.00000 102 0.2407 0.00000 103 0.2853 0.00000 104 0.3347 0.00000 105 0.3743 0.00000 106 0.4030 0.00000 107 0.5085 0.00000 108 0.5200 0.00000 109 0.5454 0.00000 110 0.6045 0.00000 111 0.6323 0.00000 112 0.6550 0.00000 113 0.6685 0.00000 114 0.7012 0.00000 115 0.7468 0.00000 116 0.7606 0.00000 117 0.8026 0.00000 118 0.8133 0.00000 119 0.8320 0.00000 120 0.8417 0.00000 121 0.9027 0.00000 122 0.9188 0.00000 123 0.9229 0.00000 124 1.0396 0.00000 125 1.0479 0.00000 126 1.0761 0.00000 127 1.0924 0.00000 128 1.1136 0.00000 129 1.1482 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.535 17.998 0.002 0.004 -0.001 -0.006 -0.014 0.005 0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005 0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002 -0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433 -0.004 -0.006 8.445 -0.003 0.005 -18.660 0.005 -0.010 -0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.651 0.003 0.003 0.005 0.005 -0.002 8.433 -0.010 0.003 -18.638 total augmentation occupancy for first ion, spin component: 1 7.250 -3.072 0.100 0.204 -0.037 0.015 0.032 -0.006 -3.072 1.329 -0.076 -0.161 0.035 -0.008 -0.018 0.004 0.100 -0.076 1.591 -0.000 -0.005 0.137 -0.003 0.006 0.204 -0.161 -0.000 1.587 0.001 -0.003 0.131 -0.002 -0.037 0.035 -0.005 0.001 1.599 0.006 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5033.74625 3711.30854 5240.61753 606.01458 -446.83745 1359.53483 Hartree 7028.11951 5837.02487 7477.14621 509.67981 -375.95242 1320.23801 E(xc) -723.89095 -724.11900 -723.93246 0.28295 -0.28764 -0.08732 Local -14053.73476-11536.18509-14685.19254 -1108.47737 801.38799 -2682.59441 n-local -65.83981 -63.23673 -64.84850 -0.22985 -0.40342 -2.06180 augment 11.00301 10.21676 10.07607 -0.33175 1.46786 0.01449 Kinetic 2746.87014 2742.14068 2721.77529 -7.15506 20.62249 4.66442 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.9638491 -10.0872235 -11.5956512 -0.2166917 -0.0025936 -0.2917757 in kB -1.9517812 -1.7957245 -2.0642544 -0.0385754 -0.0004617 -0.0519418 external PRESSURE = -1.9372534 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.941E+02 -.318E+02 -.106E+03 -.930E+02 0.304E+02 0.103E+03 -.111E+01 0.136E+01 0.334E+01 0.206E-03 -.565E-04 0.158E-03 0.539E+02 0.182E+03 0.263E+02 -.536E+02 -.179E+03 -.260E+02 -.290E+00 -.307E+01 -.310E+00 0.269E-03 0.285E-04 0.781E-04 0.151E+03 0.112E+03 0.245E+02 -.149E+03 -.109E+03 -.242E+02 -.167E+01 -.256E+01 -.269E+00 0.145E-03 0.337E-04 0.341E-04 -.126E+03 -.287E+02 -.104E+03 0.123E+03 0.288E+02 0.101E+03 0.266E+01 -.100E+00 0.260E+01 -.176E-03 0.123E-03 -.583E-04 0.830E+02 -.545E+02 -.905E+02 -.801E+02 0.540E+02 0.894E+02 -.294E+01 0.572E+00 0.112E+01 -.648E-03 0.222E-03 -.216E-03 0.551E+02 -.148E+03 -.634E+02 -.529E+02 0.146E+03 0.621E+02 -.222E+01 0.166E+01 0.123E+01 -.188E-03 -.180E-03 0.883E-04 0.804E+02 0.537E+02 -.200E+01 -.826E+02 -.555E+02 0.457E+00 0.207E+01 0.183E+01 0.142E+01 0.378E-03 -.107E-04 0.129E-03 0.113E+03 0.229E+02 -.215E+02 -.113E+03 -.257E+02 0.231E+02 0.129E+00 0.284E+01 -.162E+01 0.143E-03 -.508E-04 0.642E-04 -.276E+02 -.160E+03 0.255E+02 0.294E+02 0.162E+03 -.267E+02 -.192E+01 -.255E+01 0.124E+01 0.672E-03 -.146E-03 0.142E-03 -.563E+02 0.955E+02 0.751E+02 0.579E+02 -.964E+02 -.759E+02 -.162E+01 0.938E+00 0.836E+00 0.213E-03 0.119E-02 0.106E-03 0.109E+02 0.161E+03 -.752E+02 -.112E+02 -.163E+03 0.765E+02 0.277E+00 0.220E+01 -.127E+01 0.100E-03 0.466E-03 -.505E-04 -.283E+02 -.480E+02 -.480E+02 0.266E+02 0.508E+02 0.484E+02 0.176E+01 -.289E+01 -.373E+00 -.287E-03 0.229E-03 -.201E-03 -.384E+02 -.874E+02 -.568E+02 0.364E+02 0.870E+02 0.594E+02 0.203E+01 0.443E+00 -.256E+01 -.195E-03 -.978E-04 -.257E-04 -.204E+03 0.101E+03 0.502E+02 0.206E+03 -.103E+03 -.517E+02 -.193E+01 0.226E+01 0.153E+01 0.472E-03 0.640E-03 -.384E-03 0.568E+02 0.954E+02 0.854E+02 -.586E+02 -.959E+02 -.873E+02 0.171E+01 0.708E+00 0.195E+01 -.936E-03 0.373E-03 -.323E-03 0.797E+02 0.109E+03 -.102E+03 -.812E+02 -.109E+03 0.104E+03 0.209E+01 0.571E+00 -.831E+00 -.102E-02 -.227E-04 -.148E-03 -.901E+02 -.614E+02 0.261E+03 0.126E+03 0.575E+02 -.272E+03 -.356E+02 0.386E+01 0.106E+02 0.512E-03 -.141E-03 0.601E-04 0.675E+02 -.562E+02 -.103E+03 -.739E+02 0.534E+02 0.120E+03 0.660E+01 0.293E+01 -.174E+02 0.820E-03 -.115E-03 0.327E-03 0.601E+02 -.110E+03 0.243E+03 -.264E+02 0.101E+03 -.242E+03 -.338E+02 0.924E+01 -.124E+01 0.272E-03 -.219E-03 -.158E-04 0.228E+03 -.228E+03 -.535E+02 -.212E+03 0.262E+03 0.455E+02 -.160E+02 -.333E+02 0.802E+01 0.234E-03 -.204E-03 0.201E-03 -.202E+02 0.235E+02 0.288E+03 0.395E+01 -.520E+02 -.307E+03 0.163E+02 0.284E+02 0.182E+02 -.548E-03 0.169E-03 -.441E-03 -.199E+03 0.452E+02 -.824E+02 0.205E+03 -.433E+02 0.970E+02 -.577E+01 -.189E+01 -.146E+02 -.172E-04 0.820E-03 -.374E-03 -.806E+02 -.116E+03 0.249E+03 0.697E+02 0.833E+02 -.255E+03 0.109E+02 0.327E+02 0.553E+01 -.221E-03 -.192E-03 -.210E-03 -.305E+03 -.172E+03 -.263E+02 0.331E+03 0.158E+03 0.237E+01 -.261E+02 0.135E+02 0.239E+02 -.322E-03 -.199E-03 -.923E-05 -.139E+02 0.475E+02 -.735E+01 0.139E+02 -.490E+02 0.790E+01 0.432E-01 0.147E+01 -.549E+00 0.712E-03 0.455E-03 0.413E-04 0.924E+02 0.420E+02 -.201E+03 -.912E+02 -.575E+02 0.204E+03 -.114E+01 0.156E+02 -.348E+01 0.258E-03 0.774E-04 -.318E-03 -.621E+01 -.120E+03 0.644E+02 -.730E+01 0.120E+03 -.693E+02 0.136E+02 0.431E-01 0.484E+01 -.120E-02 0.187E-03 -.389E-03 -.333E+02 0.126E+03 0.585E+00 0.325E+02 -.126E+03 -.534E+00 0.734E+00 0.665E+00 -.169E+00 -.462E-03 0.418E-03 -.425E-03 -.624E+02 0.774E+02 -.205E+03 0.487E+02 -.828E+02 0.209E+03 0.122E+02 0.495E+01 -.500E+01 0.185E-03 0.305E-03 -.114E-04 -.685E+02 0.181E+03 0.999E+02 0.547E+02 -.183E+03 -.106E+03 0.142E+02 0.127E+01 0.620E+01 0.910E-04 0.781E-04 -.175E-04 0.430E+02 0.275E+02 -.720E+02 -.447E+02 -.302E+02 0.762E+02 0.163E+01 0.269E+01 -.422E+01 0.446E-04 0.353E-05 0.505E-04 0.795E+01 -.739E+02 -.424E+02 -.681E+01 0.788E+02 0.441E+02 -.115E+01 -.485E+01 -.176E+01 0.491E-04 -.286E-04 0.486E-04 0.443E+02 -.479E+02 0.772E+02 -.505E+02 0.514E+02 -.811E+02 0.610E+01 -.350E+01 0.395E+01 0.897E-04 -.335E-04 -.125E-06 0.258E+02 0.632E+02 -.495E+02 -.265E+02 -.656E+02 0.543E+02 0.729E+00 0.233E+01 -.480E+01 0.691E-04 0.174E-04 0.188E-04 -.371E+02 0.599E+02 0.335E+02 0.417E+02 -.618E+02 -.355E+02 -.464E+01 0.190E+01 0.196E+01 0.654E-04 0.135E-04 0.190E-04 0.486E+02 0.580E+02 0.412E+02 -.525E+02 -.597E+02 -.445E+02 0.386E+01 0.169E+01 0.329E+01 0.658E-04 -.693E-05 0.710E-06 0.710E+02 0.141E+02 0.470E+02 -.748E+02 -.136E+02 -.507E+02 0.387E+01 -.575E+00 0.369E+01 0.433E-04 0.408E-05 0.628E-05 0.560E+02 0.405E+02 -.474E+02 -.583E+02 -.422E+02 0.519E+02 0.229E+01 0.178E+01 -.450E+01 0.333E-04 0.180E-04 0.224E-04 0.225E+01 0.677E+02 0.276E+02 0.985E+00 -.717E+02 -.293E+02 -.325E+01 0.393E+01 0.175E+01 0.335E-04 0.185E-04 0.147E-05 0.636E+02 -.609E+02 0.925E+02 -.682E+02 0.650E+02 -.980E+02 0.457E+01 -.407E+01 0.558E+01 0.469E-04 -.311E-04 -.217E-04 0.112E+03 0.661E+00 -.446E+02 -.120E+03 -.256E+01 0.479E+02 0.736E+01 0.190E+01 -.331E+01 0.292E-04 -.150E-04 0.456E-04 -.133E+02 -.346E+02 0.482E+02 0.144E+02 0.355E+02 -.511E+02 -.103E+01 -.880E+00 0.287E+01 0.171E-03 -.504E-04 0.116E-03 0.713E+01 -.625E+02 -.271E+02 -.721E+01 0.650E+02 0.290E+02 0.691E-01 -.245E+01 -.190E+01 0.136E-03 -.115E-03 -.147E-04 -.154E+02 0.412E+02 -.840E+01 0.169E+02 -.433E+02 0.100E+02 -.149E+01 0.215E+01 -.159E+01 -.184E-03 0.235E-03 -.993E-04 -.797E+01 0.228E+02 0.556E+02 0.807E+01 -.236E+02 -.586E+02 -.115E+00 0.741E+00 0.299E+01 -.754E-05 0.188E-03 0.184E-03 0.250E+02 0.597E+02 -.133E+01 -.269E+02 -.618E+02 0.748E-01 0.194E+01 0.205E+01 0.126E+01 0.849E-04 0.117E-03 0.733E-05 -.179E+02 0.435E+02 -.310E+02 0.204E+02 -.450E+02 0.323E+02 -.246E+01 0.146E+01 -.123E+01 -.487E-04 0.150E-03 -.112E-03 0.853E+02 -.189E+02 -.253E+02 -.921E+02 0.211E+02 0.241E+02 0.674E+01 -.223E+01 0.119E+01 0.234E-03 -.444E-04 -.107E-05 -.186E+02 -.439E+02 -.779E+02 0.219E+02 0.482E+02 0.825E+02 -.330E+01 -.427E+01 -.468E+01 -.528E-04 -.959E-04 -.198E-03 -.441E+02 -.384E+02 0.672E+02 0.489E+02 0.405E+02 -.721E+02 -.483E+01 -.215E+01 0.484E+01 -.585E-03 -.211E-03 0.419E-03 -.295E+01 -.548E+02 -.594E+02 0.402E+01 0.581E+02 0.658E+02 -.107E+01 -.328E+01 -.634E+01 -.233E-03 -.333E-03 -.647E-03 -.202E+02 -.101E+02 -.856E+02 0.197E+02 0.102E+02 0.908E+02 0.537E+00 -.903E-01 -.523E+01 -.523E-04 0.406E-04 0.111E-04 -.933E+02 0.159E+02 -.739E+01 0.982E+02 -.177E+02 0.652E+01 -.492E+01 0.177E+01 0.868E+00 -.450E-04 0.288E-04 -.238E-04 -.366E+02 -.617E+02 0.750E+02 0.397E+02 0.686E+02 -.780E+02 -.310E+01 -.682E+01 0.297E+01 -.727E-04 -.786E-05 -.657E-04 0.157E+02 -.419E+01 -.808E+02 -.157E+02 0.324E+01 0.861E+02 0.887E-01 0.933E+00 -.532E+01 -.136E-03 0.764E-04 0.133E-05 0.442E+02 0.257E+02 0.616E+01 -.474E+02 -.294E+02 -.848E+01 0.320E+01 0.369E+01 0.233E+01 -.257E-03 0.668E-04 -.127E-03 0.418E+02 -.638E+02 -.930E+01 -.440E+02 0.685E+02 0.846E+01 0.217E+01 -.476E+01 0.851E+00 -.154E-03 -.105E-04 -.520E-04 0.113E+02 -.816E+02 0.141E+02 -.114E+02 0.866E+02 -.162E+02 0.162E+00 -.492E+01 0.215E+01 -.422E-04 -.815E-04 0.300E-04 0.442E+01 -.352E+02 -.734E+02 -.418E+01 0.357E+02 0.787E+02 -.230E+00 -.569E+00 -.532E+01 -.467E-04 -.342E-04 0.413E-04 0.624E+02 -.143E+02 -.536E+00 -.671E+02 0.120E+02 -.552E+00 0.474E+01 0.231E+01 0.109E+01 -.506E-04 -.437E-04 0.122E-04 -.357E+02 -.883E+02 0.869E+02 0.378E+02 0.945E+02 -.920E+02 -.210E+01 -.624E+01 0.506E+01 -.292E-04 -.426E-04 -.612E-04 -.371E+02 -.896E+02 -.718E+02 0.374E+02 0.956E+02 0.776E+02 -.359E+00 -.600E+01 -.577E+01 -.334E-04 -.206E-04 0.402E-04 -.458E+02 0.149E+02 0.512E+02 0.465E+02 -.150E+02 -.542E+02 -.718E+00 0.154E+00 0.299E+01 0.652E-04 0.116E-03 -.104E-03 -.706E+02 0.255E+02 -.191E+02 0.731E+02 -.263E+02 0.208E+02 -.243E+01 0.831E+00 -.171E+01 0.134E-03 0.499E-04 -.525E-04 0.380E+02 0.427E+02 -.567E+00 -.406E+02 -.440E+02 0.156E+01 0.263E+01 0.131E+01 -.991E+00 -.254E-03 0.207E-04 -.159E-04 0.756E+01 0.575E+00 0.517E+02 -.810E+01 0.125E+01 -.542E+02 0.544E+00 -.181E+01 0.249E+01 -.173E-03 0.163E-03 -.126E-03 0.384E+02 -.293E+01 -.273E+02 -.407E+02 0.493E+01 0.275E+02 0.232E+01 -.201E+01 -.253E+00 -.283E-03 0.126E-03 -.521E-04 0.186E+02 0.566E+02 -.251E+02 -.197E+02 -.595E+02 0.255E+02 0.107E+01 0.289E+01 -.435E+00 -.174E-03 -.930E-04 -.199E-04 -.255E+02 -.597E+02 -.553E+02 0.268E+02 0.678E+02 0.573E+02 -.113E+01 -.735E+01 -.178E+01 0.443E-04 0.474E-03 0.125E-03 -.756E+02 0.590E+02 -.456E+02 0.824E+02 -.641E+02 0.475E+02 -.599E+01 0.460E+01 -.165E+01 0.340E-03 -.219E-03 0.102E-03 -.699E+02 0.117E+02 0.641E+02 0.749E+02 -.102E+02 -.687E+02 -.513E+01 -.148E+01 0.467E+01 0.269E-03 0.104E-03 -.249E-03 -.345E+02 0.826E+02 -.323E+02 0.362E+02 -.876E+02 0.362E+02 -.191E+01 0.526E+01 -.414E+01 0.918E-04 -.261E-03 0.201E-03 ----------------------------------------------------------------------------------------------- 0.396E+02 -.597E+02 -.348E+02 -.227E-12 0.369E-12 0.568E-13 -.396E+02 0.597E+02 0.348E+02 -.131E-02 0.443E-02 -.272E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15577 10.57845 4.64402 0.036227 -0.012219 -0.003144 7.70904 7.96870 3.92295 0.035315 -0.009437 -0.001177 3.80284 9.14964 3.16910 0.009209 -0.004126 0.006281 19.65790 12.74687 7.53915 -0.015455 0.064063 0.031597 16.76378 11.58637 7.58239 -0.048377 0.051628 -0.049590 18.15203 15.49026 7.54162 -0.015008 -0.017398 -0.007199 7.77392 9.83270 4.02417 -0.116684 -0.048125 -0.123950 4.75073 10.74292 3.43404 0.017099 -0.009567 0.016009 10.52048 10.82225 5.16620 -0.122827 -0.045811 0.000389 13.18910 9.52228 5.16523 0.004209 -0.010041 -0.000089 10.95406 8.47918 7.03056 -0.015719 -0.036646 0.022819 18.47017 11.46960 6.83280 0.054873 -0.090340 0.063348 19.57813 14.48026 6.86657 0.025016 0.019763 0.027617 19.38299 8.41512 6.77191 0.061872 0.064810 0.062640 17.43567 6.38682 5.70664 -0.100193 0.167156 0.119517 17.27258 7.29150 8.62194 0.511968 0.246748 0.616221 8.14629 10.47647 2.54643 0.044958 -0.009118 0.025997 8.97415 10.23877 5.07930 0.179493 0.078402 0.093620 5.47797 11.25459 2.01489 -0.016284 0.041318 -0.030995 3.69417 11.96406 3.85125 -0.027448 0.005019 0.002916 18.37594 11.63708 5.19071 -0.014715 -0.021961 -0.026766 19.07316 9.97510 7.18992 -0.038799 0.041747 -0.022044 19.45010 14.26052 5.21056 -0.008280 0.008522 -0.020355 21.00465 15.31611 7.09289 -0.022284 -0.052946 -0.036923 11.56270 9.56680 5.79110 -0.002372 -0.025690 0.007105 10.06947 9.22517 8.31168 0.061172 0.038458 0.020684 13.84911 11.11420 5.25235 0.080915 0.056214 -0.092347 18.02597 7.37120 7.04115 -0.077261 -0.101925 -0.118877 18.35980 7.68723 9.94066 -1.518294 -0.418024 -0.991725 18.46248 5.13071 5.13711 0.378847 -0.380638 0.045300 5.80734 10.00905 5.52240 -0.002884 0.001469 0.022214 6.39387 11.59580 5.00272 -0.012512 0.004512 -0.000313 7.38976 10.89637 2.08797 -0.032552 -0.006340 -0.001999 7.55178 7.50226 4.90663 -0.008805 0.009283 0.014965 8.66077 7.58585 3.52181 -0.019321 0.006177 0.001866 6.90690 7.63297 3.24885 -0.011721 -0.008558 -0.010543 3.01107 9.27839 2.41556 -0.011805 -0.004212 -0.006031 3.33241 8.79621 4.10023 -0.001398 0.000318 -0.004074 4.47368 8.35181 2.81530 -0.007500 0.005645 0.004092 4.92148 11.72539 1.37355 0.015794 -0.015641 0.018368 2.84085 11.71272 4.23660 0.014451 0.004315 -0.008073 11.01273 11.22573 3.82299 0.018199 0.014840 -0.047594 10.48177 11.99683 6.08248 -0.011385 0.015708 0.020811 13.90843 8.47291 5.95137 0.009643 -0.015491 0.010533 13.24947 9.17048 3.71558 -0.013570 -0.004559 -0.016069 10.01360 7.49527 6.42206 -0.000411 -0.005929 -0.004239 12.13952 7.79079 7.61724 -0.019633 0.026554 -0.005098 9.12223 9.55238 8.13724 -0.029496 -0.003645 -0.009743 10.54158 9.84560 8.96794 -0.016470 -0.034310 -0.031111 14.54532 11.41353 4.57074 -0.043742 -0.037294 0.022651 14.00984 11.56779 6.14731 -0.003309 0.015923 0.059264 19.53681 12.77532 8.63611 0.014715 0.008047 -0.007256 20.68174 12.38159 7.34813 0.020725 -0.024007 -0.007151 18.75984 12.47302 4.85368 0.002070 0.028189 -0.003108 16.75687 11.40077 8.66562 0.034064 -0.010695 0.027529 16.11325 10.83730 7.10576 -0.020415 -0.006736 0.015812 16.32123 12.58038 7.40301 0.016148 -0.040499 0.008997 18.13028 16.49752 7.09768 -0.001764 0.003179 0.002802 18.21412 15.60323 8.63589 0.009270 -0.001360 -0.016864 17.18840 15.00791 7.31595 0.013710 0.007930 0.003299 19.69620 15.00531 4.63914 -0.001010 -0.005143 0.005590 21.01750 16.00804 7.77001 0.001795 0.037675 0.035075 19.72443 8.31460 5.32110 0.012119 -0.006765 -0.023537 20.55902 8.00969 7.59660 -0.011205 -0.004744 -0.024549 16.17870 5.75965 6.20780 -0.000398 0.001139 0.001142 17.18978 7.25015 4.51970 -0.002954 0.023151 -0.019212 16.15588 8.27417 8.74037 -0.012984 -0.006486 -0.018672 16.77430 5.90363 8.81536 -0.019358 -0.063327 -0.003912 18.51909 8.64678 10.16414 0.225384 0.752437 0.228990 19.13897 7.10361 10.14332 0.840702 -0.496340 0.240314 19.21064 5.34970 4.47680 -0.139366 -0.015904 0.092308 18.75372 4.36464 5.75509 -0.133993 0.261654 -0.204347 ----------------------------------------------------------------------------------- total drift: -0.033120 -0.029489 0.034201 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4722566004 eV energy without entropy= -383.5211551886 energy(sigma->0) = -383.48855613 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.177 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 0.671 1.504 0.017 2.192 7 0.667 0.961 0.335 1.963 8 0.672 0.958 0.318 1.949 9 0.677 0.961 0.265 1.903 10 0.679 0.985 0.239 1.903 11 0.679 0.981 0.234 1.894 12 0.666 0.960 0.335 1.962 13 0.672 0.958 0.317 1.948 14 0.674 0.966 0.275 1.915 15 0.679 0.983 0.237 1.899 16 0.679 0.971 0.229 1.878 17 1.243 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.204 20 1.245 2.944 0.010 4.199 21 1.244 2.950 0.010 4.204 22 1.234 2.976 0.005 4.215 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.195 0.006 3.175 26 0.964 2.232 0.014 3.210 27 0.964 2.236 0.014 3.213 28 0.974 2.197 0.006 3.178 29 0.961 2.252 0.015 3.227 30 0.964 2.229 0.014 3.207 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 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 0.152 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 0.151 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 0.166 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 0.155 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 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.166 0.004 0.000 0.171 70 0.167 0.004 0.000 0.172 71 0.160 0.004 0.000 0.164 72 0.159 0.004 0.000 0.163 -------------------------------------------------- tot 33.11 55.78 3.03 91.91 total amount of memory used by VASP MPI-rank0 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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): 688.717 User time (sec): 617.836 System time (sec): 70.881 Elapsed time (sec): 690.786 Maximum memory used (kb): 1304492. Average memory used (kb): N/A Minor page faults: 389587 Major page faults: 0 Voluntary context switches: 12760