vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 02:47:54 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.257 0.399 0.261- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.259 0.492 0.268- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.616 0.573 0.455- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.646 0.421 0.451- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.272 0.525 0.170- 33 0.98 7 1.65 18 0.299 0.512 0.339- 9 1.65 7 1.65 19 0.183 0.563 0.135- 40 0.97 8 1.68 20 0.123 0.598 0.256- 41 0.97 8 1.67 21 0.613 0.582 0.345- 54 0.98 12 1.65 22 0.635 0.499 0.479- 14 1.64 12 1.65 23 0.648 0.713 0.348- 61 0.97 13 1.68 24 0.700 0.765 0.474- 62 0.97 13 1.67 25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76 26 0.336 0.462 0.554- 48 1.02 49 1.02 11 1.73 27 0.462 0.556 0.351- 51 1.02 50 1.02 10 1.73 28 0.601 0.368 0.469- 14 1.74 15 1.75 16 1.76 29 0.611 0.384 0.663- 69 1.02 70 1.02 16 1.72 30 0.616 0.257 0.344- 71 1.02 72 1.02 15 1.73 31 0.193 0.500 0.368- 1 1.10 32 0.213 0.580 0.334- 1 1.10 33 0.246 0.545 0.139- 17 0.98 34 0.252 0.376 0.327- 2 1.10 35 0.289 0.380 0.234- 2 1.10 36 0.230 0.381 0.216- 2 1.10 37 0.100 0.464 0.161- 3 1.10 38 0.111 0.440 0.273- 3 1.10 39 0.149 0.418 0.187- 3 1.10 40 0.164 0.586 0.091- 19 0.97 41 0.095 0.586 0.282- 20 0.97 42 0.367 0.561 0.254- 9 1.49 43 0.349 0.600 0.405- 9 1.49 44 0.464 0.424 0.397- 10 1.50 45 0.442 0.459 0.248- 10 1.49 46 0.333 0.375 0.428- 11 1.49 47 0.404 0.390 0.508- 11 1.49 48 0.304 0.478 0.543- 26 1.02 49 0.352 0.492 0.598- 26 1.02 50 0.485 0.571 0.305- 27 1.02 51 0.467 0.578 0.411- 27 1.02 52 0.651 0.639 0.576- 4 1.10 53 0.689 0.618 0.490- 4 1.10 54 0.626 0.624 0.323- 21 0.98 55 0.559 0.569 0.576- 5 1.10 56 0.537 0.542 0.472- 5 1.10 57 0.544 0.629 0.493- 5 1.10 58 0.604 0.825 0.473- 6 1.10 59 0.607 0.780 0.576- 6 1.10 60 0.573 0.750 0.488- 6 1.10 61 0.656 0.750 0.310- 23 0.97 62 0.701 0.800 0.518- 24 0.97 63 0.657 0.416 0.355- 14 1.50 64 0.685 0.400 0.506- 14 1.49 65 0.539 0.287 0.414- 15 1.49 66 0.573 0.362 0.301- 15 1.49 67 0.539 0.415 0.582- 16 1.49 68 0.559 0.296 0.588- 16 1.49 69 0.618 0.432 0.678- 29 1.02 70 0.638 0.355 0.676- 29 1.02 71 0.641 0.268 0.299- 30 1.02 72 0.626 0.219 0.385- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.205085480 0.528736000 0.309826240 0.257052110 0.398557810 0.261036010 0.126846140 0.457478020 0.211105390 0.655110050 0.637114200 0.502814300 0.558543080 0.579411990 0.504126730 0.605161180 0.774232170 0.502732890 0.259023380 0.491741720 0.268059280 0.158371980 0.537203960 0.228871700 0.350501020 0.540922390 0.344105760 0.439656260 0.476426470 0.344808790 0.364876930 0.423836590 0.468519330 0.615618280 0.573273420 0.454967150 0.652720230 0.723757090 0.457973830 0.645957500 0.420674910 0.451325490 0.581065190 0.319263720 0.380879840 0.575916060 0.365118100 0.575865370 0.271621050 0.524820860 0.170241790 0.299019940 0.511979050 0.338964380 0.182860540 0.562964030 0.134541490 0.123049290 0.598372440 0.255816480 0.613264570 0.581576460 0.345330060 0.635354240 0.498540110 0.479211780 0.648419730 0.713005760 0.347513010 0.700345660 0.765161230 0.473583380 0.385244470 0.478035930 0.385744020 0.335711650 0.461587760 0.553934800 0.461632980 0.556132570 0.350958660 0.600625470 0.368450190 0.469385230 0.611174590 0.383935330 0.662728760 0.616027450 0.256524650 0.343530910 0.193481660 0.500109240 0.368307570 0.212943760 0.579571460 0.333986230 0.246108090 0.544942010 0.139457720 0.251895730 0.375538540 0.326852810 0.288769540 0.379523310 0.234270630 0.230281820 0.381468440 0.216321560 0.100338560 0.463691280 0.161036370 0.111305660 0.439742320 0.273285320 0.149261130 0.417682140 0.187486080 0.164382950 0.586134030 0.091370270 0.094668890 0.585975790 0.281874190 0.366888700 0.560932160 0.254216970 0.349356550 0.599797790 0.405167700 0.463667970 0.424023690 0.397406000 0.441769760 0.459092540 0.248016100 0.333406290 0.374686050 0.428247810 0.404340000 0.389557400 0.507801350 0.304096290 0.478082040 0.542940820 0.351701750 0.492034030 0.597907590 0.484521190 0.571095080 0.305023810 0.467425000 0.578350850 0.410866790 0.650985530 0.638646870 0.575896700 0.689185230 0.618372030 0.490357600 0.625626310 0.623894920 0.323461620 0.558653720 0.569499540 0.576281180 0.536521090 0.542418840 0.472302320 0.544084520 0.629355400 0.493175540 0.604406890 0.824649810 0.473304470 0.607208760 0.779762000 0.575672860 0.573097070 0.750074170 0.487526630 0.656475460 0.750377890 0.309551980 0.700701470 0.800175520 0.518255620 0.657457360 0.415595540 0.354576440 0.685114240 0.400290150 0.506137140 0.539288820 0.287321710 0.413786830 0.572883240 0.362124280 0.301371360 0.538710140 0.414502980 0.582209220 0.558748610 0.295685120 0.587664530 0.617680950 0.432479720 0.677807670 0.638132880 0.354843420 0.676014010 0.640664830 0.267625060 0.299306810 0.625582910 0.218742870 0.384801090 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) 0.20508548 0.52873600 0.30982624 0.25705211 0.39855781 0.26103601 0.12684614 0.45747802 0.21110539 0.65511005 0.63711420 0.50281430 0.55854308 0.57941199 0.50412673 0.60516118 0.77423217 0.50273289 0.25902338 0.49174172 0.26805928 0.15837198 0.53720396 0.22887170 0.35050102 0.54092239 0.34410576 0.43965626 0.47642647 0.34480879 0.36487693 0.42383659 0.46851933 0.61561828 0.57327342 0.45496715 0.65272023 0.72375709 0.45797383 0.64595750 0.42067491 0.45132549 0.58106519 0.31926372 0.38087984 0.57591606 0.36511810 0.57586537 0.27162105 0.52482086 0.17024179 0.29901994 0.51197905 0.33896438 0.18286054 0.56296403 0.13454149 0.12304929 0.59837244 0.25581648 0.61326457 0.58157646 0.34533006 0.63535424 0.49854011 0.47921178 0.64841973 0.71300576 0.34751301 0.70034566 0.76516123 0.47358338 0.38524447 0.47803593 0.38574402 0.33571165 0.46158776 0.55393480 0.46163298 0.55613257 0.35095866 0.60062547 0.36845019 0.46938523 0.61117459 0.38393533 0.66272876 0.61602745 0.25652465 0.34353091 0.19348166 0.50010924 0.36830757 0.21294376 0.57957146 0.33398623 0.24610809 0.54494201 0.13945772 0.25189573 0.37553854 0.32685281 0.28876954 0.37952331 0.23427063 0.23028182 0.38146844 0.21632156 0.10033856 0.46369128 0.16103637 0.11130566 0.43974232 0.27328532 0.14926113 0.41768214 0.18748608 0.16438295 0.58613403 0.09137027 0.09466889 0.58597579 0.28187419 0.36688870 0.56093216 0.25421697 0.34935655 0.59979779 0.40516770 0.46366797 0.42402369 0.39740600 0.44176976 0.45909254 0.24801610 0.33340629 0.37468605 0.42824781 0.40434000 0.38955740 0.50780135 0.30409629 0.47808204 0.54294082 0.35170175 0.49203403 0.59790759 0.48452119 0.57109508 0.30502381 0.46742500 0.57835085 0.41086679 0.65098553 0.63864687 0.57589670 0.68918523 0.61837203 0.49035760 0.62562631 0.62389492 0.32346162 0.55865372 0.56949954 0.57628118 0.53652109 0.54241884 0.47230232 0.54408452 0.62935540 0.49317554 0.60440689 0.82464981 0.47330447 0.60720876 0.77976200 0.57567286 0.57309707 0.75007417 0.48752663 0.65647546 0.75037789 0.30955198 0.70070147 0.80017552 0.51825562 0.65745736 0.41559554 0.35457644 0.68511424 0.40029015 0.50613714 0.53928882 0.28732171 0.41378683 0.57288324 0.36212428 0.30137136 0.53871014 0.41450298 0.58220922 0.55874861 0.29568512 0.58766453 0.61768095 0.43247972 0.67780767 0.63813288 0.35484342 0.67601401 0.64066483 0.26762506 0.29930681 0.62558291 0.21874287 0.38480109 position of ions in cartesian coordinates (Angst): 6.15256440 10.57472000 4.64739360 7.71156330 7.97115620 3.91554015 3.80538420 9.14956040 3.16658085 19.65330150 12.74228400 7.54221450 16.75629240 11.58823980 7.56190095 18.15483540 15.48464340 7.54099335 7.77070140 9.83483440 4.02088920 4.75115940 10.74407920 3.43307550 10.51503060 10.81844780 5.16158640 13.18968780 9.52852940 5.17213185 10.94630790 8.47673180 7.02778995 18.46854840 11.46546840 6.82450725 19.58160690 14.47514180 6.86960745 19.37872500 8.41349820 6.76988235 17.43195570 6.38527440 5.71319760 17.27748180 7.30236200 8.63798055 8.14863150 10.49641720 2.55362685 8.97059820 10.23958100 5.08446570 5.48581620 11.25928060 2.01812235 3.69147870 11.96744880 3.83724720 18.39793710 11.63152920 5.17995090 19.06062720 9.97080220 7.18817670 19.45259190 14.26011520 5.21269515 21.01036980 15.30322460 7.10375070 11.55733410 9.56071860 5.78616030 10.07134950 9.23175520 8.30902200 13.84898940 11.12265140 5.26437990 18.01876410 7.36900380 7.04077845 18.33523770 7.67870660 9.94093140 18.48082350 5.13049300 5.15296365 5.80444980 10.00218480 5.52461355 6.38831280 11.59142920 5.00979345 7.38324270 10.89884020 2.09186580 7.55687190 7.51077080 4.90279215 8.66308620 7.59046620 3.51405945 6.90845460 7.62936880 3.24482340 3.01015680 9.27382560 2.41554555 3.33916980 8.79484640 4.09927980 4.47783390 8.35364280 2.81229120 4.93148850 11.72268060 1.37055405 2.84006670 11.71951580 4.22811285 11.00666100 11.21864320 3.81325455 10.48069650 11.99595580 6.07751550 13.91003910 8.48047380 5.96109000 13.25309280 9.18185080 3.72024150 10.00218870 7.49372100 6.42371715 12.13020000 7.79114800 7.61702025 9.12288870 9.56164080 8.14411230 10.55105250 9.84068060 8.96861385 14.53563570 11.42190160 4.57535715 14.02275000 11.56701700 6.16300185 19.52956590 12.77293740 8.63845050 20.67555690 12.36744060 7.35536400 18.76878930 12.47789840 4.85192430 16.75961160 11.38999080 8.64421770 16.09563270 10.84837680 7.08453480 16.32253560 12.58710800 7.39763310 18.13220670 16.49299620 7.09956705 18.21626280 15.59524000 8.63509290 17.19291210 15.00148340 7.31289945 19.69426380 15.00755780 4.64327970 21.02104410 16.00351040 7.77383430 19.72372080 8.31191080 5.31864660 20.55342720 8.00580300 7.59205710 16.17866460 5.74643420 6.20680245 17.18649720 7.24248560 4.52057040 16.16130420 8.29005960 8.73313830 16.76245830 5.91370240 8.81496795 18.53042850 8.64959440 10.16711505 19.14398640 7.09686840 10.14021015 19.21994490 5.35250120 4.48960215 18.76748730 4.37485740 5.77201635 -------------------------------------------------------------------------------------------------------- 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 563017. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7985. 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 2392 Maximum index for augmentation-charges 1426 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1448064E+04 (-0.4419328E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.95110459 -Hartree energ DENC = -19511.36492107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77924759 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00759726 eigenvalues EBANDS = -1103.15939981 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.06358074 eV energy without entropy = 1448.05598349 energy(sigma->0) = 1448.06104832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223604E+04 (-0.1146997E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.95110459 -Hartree energ DENC = -19511.36492107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77924759 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05653354 eigenvalues EBANDS = -2326.81226339 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.45965346 eV energy without entropy = 224.40311991 energy(sigma->0) = 224.44080894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5873122E+03 (-0.5841755E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.95110459 -Hartree energ DENC = -19511.36492107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77924759 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03478024 eigenvalues EBANDS = -2914.10269917 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.85253562 eV energy without entropy = -362.88731587 energy(sigma->0) = -362.86412904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7061057E+02 (-0.7037274E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.95110459 -Hartree energ DENC = -19511.36492107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77924759 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03925449 eigenvalues EBANDS = -2984.71774701 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.46310922 eV energy without entropy = -433.50236371 energy(sigma->0) = -433.47619405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1583904E+01 (-0.1581304E+01) number of electron 184.0000035 magnetization augmentation part 8.2861677 magnetization Broyden mixing: rms(total) = 0.42610E+01 rms(broyden)= 0.42586E+01 rms(prec ) = 0.44212E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.95110459 -Hartree energ DENC = -19511.36492107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77924759 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03943813 eigenvalues EBANDS = -2986.30183491 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.04701348 eV energy without entropy = -435.08645161 energy(sigma->0) = -435.06015952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4595868E+02 (-0.1480183E+02) number of electron 184.0000031 magnetization augmentation part 6.3921217 magnetization Broyden mixing: rms(total) = 0.20797E+01 rms(broyden)= 0.20789E+01 rms(prec ) = 0.21182E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1507 1.1507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.95110459 -Hartree energ DENC = -19940.07807016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.08832338 PAW double counting = 10122.47094051 -9976.97967786 entropy T*S EENTRO = 0.04981133 eigenvalues EBANDS = -2531.83246772 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08833033 eV energy without entropy = -389.13814166 energy(sigma->0) = -389.10493411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3465524E+01 (-0.1353984E+01) number of electron 184.0000030 magnetization augmentation part 6.1006863 magnetization Broyden mixing: rms(total) = 0.10401E+01 rms(broyden)= 0.10399E+01 rms(prec ) = 0.10653E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2882 1.2882 1.2882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.95110459 -Hartree energ DENC = -20082.89735318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.29729617 PAW double counting = 15014.68923577 -14869.91911579 entropy T*S EENTRO = 0.02817495 eigenvalues EBANDS = -2393.01385396 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62280585 eV energy without entropy = -385.65098080 energy(sigma->0) = -385.63219750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1478307E+01 (-0.2074761E+00) number of electron 184.0000032 magnetization augmentation part 6.1960757 magnetization Broyden mixing: rms(total) = 0.43229E+00 rms(broyden)= 0.43222E+00 rms(prec ) = 0.45178E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4737 2.2717 1.0747 1.0747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.95110459 -Hartree energ DENC = -20156.26752229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.29365306 PAW double counting = 17237.89488980 -17093.33588401 entropy T*S EENTRO = 0.04307791 eigenvalues EBANDS = -2321.96552399 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.14449933 eV energy without entropy = -384.18757724 energy(sigma->0) = -384.15885864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5387276E+00 (-0.1655275E+00) number of electron 184.0000030 magnetization augmentation part 6.1682648 magnetization Broyden mixing: rms(total) = 0.14016E+00 rms(broyden)= 0.13999E+00 rms(prec ) = 0.15910E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3072 2.2842 1.0975 0.9236 0.9236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.95110459 -Hartree energ DENC = -20238.87549449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.48370598 PAW double counting = 18920.61936810 -18776.36791890 entropy T*S EENTRO = 0.02700254 eigenvalues EBANDS = -2242.68524512 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60577170 eV energy without entropy = -383.63277424 energy(sigma->0) = -383.61477255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5972731E-01 (-0.4475757E-01) number of electron 184.0000030 magnetization augmentation part 6.1607421 magnetization Broyden mixing: rms(total) = 0.10027E+00 rms(broyden)= 0.10010E+00 rms(prec ) = 0.11692E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2007 2.3090 1.1108 1.0125 0.7855 0.7855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.95110459 -Hartree energ DENC = -20254.99808083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.89396435 PAW double counting = 18976.75770082 -18832.47539832 entropy T*S EENTRO = 0.02730195 eigenvalues EBANDS = -2226.94434257 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54604439 eV energy without entropy = -383.57334635 energy(sigma->0) = -383.55514504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3847651E-01 (-0.1185129E-01) number of electron 184.0000030 magnetization augmentation part 6.1561424 magnetization Broyden mixing: rms(total) = 0.82067E-01 rms(broyden)= 0.81961E-01 rms(prec ) = 0.98897E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2022 2.2453 1.3525 1.1157 1.1157 0.9046 0.4795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.95110459 -Hartree energ DENC = -20265.00595558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.12683298 PAW double counting = 19006.89526960 -18862.58806655 entropy T*S EENTRO = 0.04243163 eigenvalues EBANDS = -2217.17089017 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50756789 eV energy without entropy = -383.54999952 energy(sigma->0) = -383.52171176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1499865E-01 (-0.1480172E-01) number of electron 184.0000031 magnetization augmentation part 6.1586016 magnetization Broyden mixing: rms(total) = 0.94985E-01 rms(broyden)= 0.94738E-01 rms(prec ) = 0.10805E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1428 1.9882 1.9882 1.0634 1.0634 0.7568 0.7568 0.3828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.95110459 -Hartree energ DENC = -20280.95624122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.37604141 PAW double counting = 18990.14327596 -18845.77610911 entropy T*S EENTRO = 0.04474870 eigenvalues EBANDS = -2201.51709517 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49256924 eV energy without entropy = -383.53731794 energy(sigma->0) = -383.50748547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1627927E-01 (-0.1863010E-01) number of electron 184.0000030 magnetization augmentation part 6.1542643 magnetization Broyden mixing: rms(total) = 0.73180E-01 rms(broyden)= 0.72873E-01 rms(prec ) = 0.86136E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1106 2.1186 2.1186 1.0638 1.0638 0.8535 0.8535 0.4064 0.4064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.95110459 -Hartree energ DENC = -20289.92505272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53884504 PAW double counting = 18980.03936375 -18835.65120938 entropy T*S EENTRO = 0.04667793 eigenvalues EBANDS = -2192.71772479 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47628998 eV energy without entropy = -383.52296790 energy(sigma->0) = -383.49184929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1390405E-01 (-0.6767585E-02) number of electron 184.0000031 magnetization augmentation part 6.1525796 magnetization Broyden mixing: rms(total) = 0.34583E-01 rms(broyden)= 0.34381E-01 rms(prec ) = 0.45444E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2070 2.5737 2.5737 1.0900 1.0900 0.9459 0.9459 0.8489 0.3974 0.3974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.95110459 -Hartree energ DENC = -20300.27534742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.71074159 PAW double counting = 18973.14294425 -18828.73249776 entropy T*S EENTRO = 0.04522374 eigenvalues EBANDS = -2182.54626051 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46238593 eV energy without entropy = -383.50760967 energy(sigma->0) = -383.47746051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2131592E-02 (-0.2416266E-02) number of electron 184.0000030 magnetization augmentation part 6.1504365 magnetization Broyden mixing: rms(total) = 0.36203E-01 rms(broyden)= 0.36084E-01 rms(prec ) = 0.43149E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1913 2.7058 2.7058 1.1322 1.1322 1.0528 0.9045 0.9045 0.5291 0.4230 0.4230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.95110459 -Hartree energ DENC = -20318.19264015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.97090310 PAW double counting = 18949.68522258 -18805.23861606 entropy T*S EENTRO = 0.04797676 eigenvalues EBANDS = -2164.92591076 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46025433 eV energy without entropy = -383.50823109 energy(sigma->0) = -383.47624659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2840868E-02 (-0.1568526E-02) number of electron 184.0000031 magnetization augmentation part 6.1498705 magnetization Broyden mixing: rms(total) = 0.24007E-01 rms(broyden)= 0.23934E-01 rms(prec ) = 0.29861E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1835 3.0745 2.6017 1.1465 1.1465 0.9503 0.9503 0.9812 0.8060 0.4837 0.4386 0.4386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.95110459 -Hartree energ DENC = -20324.72935250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04609555 PAW double counting = 18939.72160528 -18795.26918845 entropy T*S EENTRO = 0.04980805 eigenvalues EBANDS = -2158.47487333 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46309520 eV energy without entropy = -383.51290326 energy(sigma->0) = -383.47969789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5338860E-02 (-0.3420936E-03) number of electron 184.0000030 magnetization augmentation part 6.1490750 magnetization Broyden mixing: rms(total) = 0.17702E-01 rms(broyden)= 0.17665E-01 rms(prec ) = 0.22325E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2297 3.3853 2.5688 1.0012 1.0012 1.2607 1.2428 1.2428 0.8690 0.8690 0.4336 0.4336 0.4487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.95110459 -Hartree energ DENC = -20330.71469463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09530654 PAW double counting = 18927.15864925 -18782.70061230 entropy T*S EENTRO = 0.05091898 eigenvalues EBANDS = -2152.55081208 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46843406 eV energy without entropy = -383.51935304 energy(sigma->0) = -383.48540705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.1147135E-01 (-0.9049019E-03) number of electron 184.0000030 magnetization augmentation part 6.1477912 magnetization Broyden mixing: rms(total) = 0.30199E-01 rms(broyden)= 0.30114E-01 rms(prec ) = 0.33254E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1570 3.5194 2.5222 1.2854 1.2854 1.0231 1.0231 1.0400 0.8197 0.8197 0.4338 0.4338 0.4177 0.4177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.95110459 -Hartree energ DENC = -20337.89718844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14694578 PAW double counting = 18918.47070631 -18774.01136643 entropy T*S EENTRO = 0.04884245 eigenvalues EBANDS = -2145.43065527 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47990541 eV energy without entropy = -383.52874786 energy(sigma->0) = -383.49618623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.8892380E-03 (-0.1739243E-03) number of electron 184.0000030 magnetization augmentation part 6.1485506 magnetization Broyden mixing: rms(total) = 0.14487E-01 rms(broyden)= 0.14465E-01 rms(prec ) = 0.16850E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1547 3.6605 2.5254 1.4384 1.4384 1.0348 1.0348 0.8834 0.8834 0.8003 0.8003 0.4184 0.4184 0.4146 0.4146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.95110459 -Hartree energ DENC = -20338.44999186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15155351 PAW double counting = 18918.15773590 -18773.69646162 entropy T*S EENTRO = 0.04972488 eigenvalues EBANDS = -2144.88438717 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47901617 eV energy without entropy = -383.52874105 energy(sigma->0) = -383.49559113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5866806E-02 (-0.8312361E-04) number of electron 184.0000030 magnetization augmentation part 6.1484789 magnetization Broyden mixing: rms(total) = 0.15440E-01 rms(broyden)= 0.15429E-01 rms(prec ) = 0.17546E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2531 4.4353 2.4583 2.2444 1.0908 1.0908 1.2709 0.9997 0.9997 0.8417 0.8417 0.8356 0.4306 0.4306 0.4133 0.4133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.95110459 -Hartree energ DENC = -20341.19127110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16398517 PAW double counting = 18918.95701345 -18774.49561428 entropy T*S EENTRO = 0.04976570 eigenvalues EBANDS = -2142.16157211 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48488298 eV energy without entropy = -383.53464868 energy(sigma->0) = -383.50147154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8117553E-02 (-0.1253013E-03) number of electron 184.0000030 magnetization augmentation part 6.1482588 magnetization Broyden mixing: rms(total) = 0.10305E-01 rms(broyden)= 0.10290E-01 rms(prec ) = 0.11751E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3017 5.1775 2.5700 2.1680 1.2861 1.2861 1.1716 1.1716 0.9637 0.9637 1.0342 0.6674 0.6674 0.4296 0.4296 0.4206 0.4206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.95110459 -Hartree energ DENC = -20345.49181044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18262485 PAW double counting = 18919.53622121 -18775.07403752 entropy T*S EENTRO = 0.04933795 eigenvalues EBANDS = -2137.88814678 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49300053 eV energy without entropy = -383.54233848 energy(sigma->0) = -383.50944651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5179203E-02 (-0.5578330E-04) number of electron 184.0000030 magnetization augmentation part 6.1481004 magnetization Broyden mixing: rms(total) = 0.52664E-02 rms(broyden)= 0.52462E-02 rms(prec ) = 0.61245E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3607 5.9072 2.5890 2.4816 1.3668 1.3668 1.2303 1.0603 1.0603 1.0802 1.0802 0.8044 0.7019 0.7019 0.4301 0.4301 0.4201 0.4201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.95110459 -Hartree energ DENC = -20347.48707559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18693539 PAW double counting = 18918.45644571 -18773.99250151 entropy T*S EENTRO = 0.04989208 eigenvalues EBANDS = -2135.90468601 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49817973 eV energy without entropy = -383.54807182 energy(sigma->0) = -383.51481043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4977201E-02 (-0.2601177E-04) number of electron 184.0000030 magnetization augmentation part 6.1482108 magnetization Broyden mixing: rms(total) = 0.36600E-02 rms(broyden)= 0.36440E-02 rms(prec ) = 0.42152E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4332 6.7694 3.0720 2.3698 1.9030 1.2540 1.2540 0.9561 0.9561 1.2146 1.0595 1.0595 0.9138 0.6582 0.6582 0.4300 0.4300 0.4196 0.4196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.95110459 -Hartree energ DENC = -20348.69435133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18428578 PAW double counting = 18920.50462647 -18776.03987823 entropy T*S EENTRO = 0.04994836 eigenvalues EBANDS = -2134.70059817 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50315693 eV energy without entropy = -383.55310529 energy(sigma->0) = -383.51980639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3563305E-02 (-0.2632532E-04) number of electron 184.0000030 magnetization augmentation part 6.1483227 magnetization Broyden mixing: rms(total) = 0.50249E-02 rms(broyden)= 0.50130E-02 rms(prec ) = 0.54976E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4358 7.0946 3.2267 2.3151 1.6896 1.3510 1.3510 1.2514 1.2514 1.0492 1.0492 0.8591 0.8591 0.8195 0.7074 0.7074 0.4299 0.4299 0.4197 0.4197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.95110459 -Hartree energ DENC = -20349.36338585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17930008 PAW double counting = 18921.93525620 -18777.46975654 entropy T*S EENTRO = 0.05012649 eigenvalues EBANDS = -2134.03107081 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50672024 eV energy without entropy = -383.55684673 energy(sigma->0) = -383.52342907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.1319053E-02 (-0.8406405E-05) number of electron 184.0000030 magnetization augmentation part 6.1482464 magnetization Broyden mixing: rms(total) = 0.16719E-02 rms(broyden)= 0.16560E-02 rms(prec ) = 0.19023E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4483 7.2545 3.3654 2.3480 1.8144 1.8144 1.2185 1.2185 1.0606 1.0606 1.1243 0.9519 0.9519 0.8638 0.8638 0.6782 0.6782 0.4299 0.4299 0.4198 0.4198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.95110459 -Hartree energ DENC = -20349.53657075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17671025 PAW double counting = 18921.65366809 -18777.18820868 entropy T*S EENTRO = 0.05002404 eigenvalues EBANDS = -2133.85647243 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50803929 eV energy without entropy = -383.55806333 energy(sigma->0) = -383.52471397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1192748E-02 (-0.5677988E-05) number of electron 184.0000030 magnetization augmentation part 6.1481361 magnetization Broyden mixing: rms(total) = 0.93982E-03 rms(broyden)= 0.93450E-03 rms(prec ) = 0.11345E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5141 7.6848 3.9467 2.3410 2.2552 2.2552 1.2368 1.2368 1.1529 1.0118 1.0118 1.0088 1.0088 0.8685 0.8685 0.8449 0.6823 0.6823 0.4299 0.4299 0.4197 0.4197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.95110459 -Hartree energ DENC = -20349.63946334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17517441 PAW double counting = 18922.10762769 -18777.64240282 entropy T*S EENTRO = 0.04999344 eigenvalues EBANDS = -2133.75297162 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50923204 eV energy without entropy = -383.55922548 energy(sigma->0) = -383.52589652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9614427E-03 (-0.4644946E-05) number of electron 184.0000030 magnetization augmentation part 6.1481044 magnetization Broyden mixing: rms(total) = 0.14190E-02 rms(broyden)= 0.14176E-02 rms(prec ) = 0.15488E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5300 7.9444 4.3022 2.4456 2.4456 1.6651 1.6651 1.2321 1.2321 1.0428 1.0428 1.0535 1.0535 0.9778 0.8722 0.8722 0.7521 0.6809 0.6809 0.4299 0.4299 0.4197 0.4197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.95110459 -Hartree energ DENC = -20349.75846730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17322717 PAW double counting = 18922.44963472 -18777.98451784 entropy T*S EENTRO = 0.04994307 eigenvalues EBANDS = -2133.63282349 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51019348 eV energy without entropy = -383.56013655 energy(sigma->0) = -383.52684117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3278056E-03 (-0.9629788E-06) number of electron 184.0000030 magnetization augmentation part 6.1481179 magnetization Broyden mixing: rms(total) = 0.70513E-03 rms(broyden)= 0.70246E-03 rms(prec ) = 0.76958E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5720 8.1475 4.7261 2.6421 2.6421 1.9192 1.9192 1.1533 1.1533 1.0471 1.0471 1.1094 1.1094 0.8875 0.8875 0.9810 0.8569 0.8569 0.6852 0.6852 0.4299 0.4299 0.4197 0.4197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.95110459 -Hartree energ DENC = -20349.78683594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17255422 PAW double counting = 18922.44699307 -18777.98183680 entropy T*S EENTRO = 0.04999422 eigenvalues EBANDS = -2133.60420025 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51052129 eV energy without entropy = -383.56051551 energy(sigma->0) = -383.52718603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2407673E-03 (-0.1306069E-05) number of electron 184.0000030 magnetization augmentation part 6.1481294 magnetization Broyden mixing: rms(total) = 0.34592E-03 rms(broyden)= 0.34384E-03 rms(prec ) = 0.39939E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5738 8.3430 5.2119 2.6138 2.6138 1.7785 1.7785 1.2534 1.2534 1.1377 1.1377 1.0315 1.0315 1.1094 0.9126 0.9126 0.9083 0.9083 0.7716 0.6821 0.6821 0.4299 0.4299 0.4197 0.4197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.95110459 -Hartree energ DENC = -20349.81487827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17225085 PAW double counting = 18922.32954752 -18777.86441650 entropy T*S EENTRO = 0.04998348 eigenvalues EBANDS = -2133.57605933 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51076206 eV energy without entropy = -383.56074554 energy(sigma->0) = -383.52742322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7294375E-04 (-0.2233184E-06) number of electron 184.0000030 magnetization augmentation part 6.1481211 magnetization Broyden mixing: rms(total) = 0.21362E-03 rms(broyden)= 0.21311E-03 rms(prec ) = 0.25421E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5921 8.5090 5.4088 2.6762 2.6762 1.8837 1.8837 1.6839 1.1419 1.1419 1.0184 1.0184 1.1282 1.1282 0.8944 0.8944 0.9842 0.9842 0.8474 0.8322 0.6843 0.6843 0.4299 0.4299 0.4197 0.4197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.95110459 -Hartree energ DENC = -20349.81993906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17225770 PAW double counting = 18922.43248075 -18777.96740670 entropy T*S EENTRO = 0.04997616 eigenvalues EBANDS = -2133.57101404 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51083500 eV energy without entropy = -383.56081116 energy(sigma->0) = -383.52749372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.7966366E-04 (-0.2233958E-06) number of electron 184.0000030 magnetization augmentation part 6.1481190 magnetization Broyden mixing: rms(total) = 0.16197E-03 rms(broyden)= 0.16173E-03 rms(prec ) = 0.18798E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6220 8.6246 5.8005 3.1169 2.5582 2.1633 2.1633 1.4102 1.4102 1.1016 1.1016 1.0275 1.0275 1.1006 1.0775 1.0775 0.8984 0.8984 0.8797 0.8797 0.7894 0.6836 0.6836 0.4299 0.4299 0.4197 0.4197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.95110459 -Hartree energ DENC = -20349.83278554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17231271 PAW double counting = 18922.31485998 -18777.84977478 entropy T*S EENTRO = 0.04997238 eigenvalues EBANDS = -2133.55830960 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51091466 eV energy without entropy = -383.56088704 energy(sigma->0) = -383.52757212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4150954E-04 (-0.1668192E-06) number of electron 184.0000030 magnetization augmentation part 6.1481223 magnetization Broyden mixing: rms(total) = 0.16718E-03 rms(broyden)= 0.16669E-03 rms(prec ) = 0.18218E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6711 8.6913 6.2087 3.6544 2.6476 2.1267 2.0027 2.0027 1.4229 1.4229 1.1415 1.1415 1.0320 1.0320 1.1343 1.1343 0.8969 0.8969 0.9094 0.9094 0.8790 0.7662 0.6839 0.6839 0.4299 0.4299 0.4197 0.4197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.95110459 -Hartree energ DENC = -20349.83650245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17226369 PAW double counting = 18922.27074683 -18777.80564404 entropy T*S EENTRO = 0.04998689 eigenvalues EBANDS = -2133.55461728 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51095617 eV energy without entropy = -383.56094306 energy(sigma->0) = -383.52761847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2793218E-04 (-0.1101613E-06) number of electron 184.0000030 magnetization augmentation part 6.1481258 magnetization Broyden mixing: rms(total) = 0.15916E-03 rms(broyden)= 0.15910E-03 rms(prec ) = 0.16830E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6814 8.8138 6.5388 4.0240 2.6478 2.4613 2.0217 2.0217 1.2937 1.2937 1.2262 1.2262 1.0197 1.0197 1.0895 1.0895 0.8998 0.8998 0.9737 0.9353 0.9353 0.7915 0.7915 0.6835 0.6835 0.4299 0.4299 0.4197 0.4197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.95110459 -Hartree energ DENC = -20349.84344395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17228903 PAW double counting = 18922.19657952 -18777.73147299 entropy T*S EENTRO = 0.04998697 eigenvalues EBANDS = -2133.54773288 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51098411 eV energy without entropy = -383.56097107 energy(sigma->0) = -383.52764643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5602878E-05 (-0.3935526E-07) number of electron 184.0000030 magnetization augmentation part 6.1481258 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.95110459 -Hartree energ DENC = -20349.84629201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17231515 PAW double counting = 18922.19938739 -18777.73428503 entropy T*S EENTRO = 0.04998588 eigenvalues EBANDS = -2133.54491129 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51098971 eV energy without entropy = -383.56097559 energy(sigma->0) = -383.52765167 -------------------------------------------------------------------------------------------------------- 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 -57.5889 2 -57.4259 3 -57.9697 4 -57.6520 5 -57.5693 6 -58.0262 7 -93.0714 8 -93.5254 9 -93.0572 10 -92.7924 11 -92.7772 12 -93.1776 13 -93.5789 14 -93.1358 15 -92.8238 16 -92.7998 17 -79.3729 18 -79.7181 19 -80.4320 20 -80.2491 21 -79.5047 22 -79.8123 23 -80.5037 24 -80.2960 25 -71.9818 26 -72.2303 27 -72.2524 28 -71.9417 29 -72.1601 30 -72.3360 31 -41.7039 32 -41.6102 33 -43.4166 34 -41.2225 35 -41.1778 36 -41.2826 37 -41.7670 38 -41.8014 39 -41.7372 40 -44.7551 41 -44.6907 42 -39.7594 43 -39.7321 44 -39.7010 45 -39.7668 46 -39.7250 47 -39.8063 48 -42.9220 49 -42.9387 50 -42.9174 51 -42.9674 52 -41.7692 53 -41.6813 54 -43.5410 55 -41.3779 56 -41.3160 57 -41.4586 58 -41.8209 59 -41.8511 60 -41.8008 61 -44.8282 62 -44.7361 63 -39.9193 64 -39.8487 65 -39.8470 66 -39.8341 67 -39.7467 68 -39.8059 69 -42.9264 70 -42.9327 71 -43.0378 72 -43.0538 E-fermi : -5.1892 XC(G=0): -1.0363 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0650 2.00000 2 -25.0081 2.00000 3 -24.5138 2.00000 4 -24.4529 2.00000 5 -24.1583 2.00000 6 -24.0678 2.00000 7 -23.6490 2.00000 8 -23.5354 2.00000 9 -20.5224 2.00000 10 -20.5109 2.00000 11 -20.3412 2.00000 12 -20.3223 2.00000 13 -19.5539 2.00000 14 -19.5410 2.00000 15 -17.2988 2.00000 16 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0.031 -0.006 -3.069 1.327 -0.076 -0.160 0.035 -0.008 -0.018 0.004 0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.202 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.036 0.035 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5044.43873 3706.65682 5241.84270 607.23939 -453.31527 1367.42032 Hartree 7035.92994 5836.63199 7477.28566 508.48704 -380.57110 1321.87644 E(xc) -723.82471 -724.06163 -723.87306 0.27924 -0.29753 -0.10173 Local -14072.15839-11532.29693-14686.16182 -1107.74547 812.21382 -2691.13103 n-local -65.31777 -63.00090 -64.63440 -0.01964 -0.28724 -1.23851 augment 10.97074 10.21052 10.07214 -0.36463 1.46677 -0.05757 Kinetic 2746.07412 2742.07008 2721.50823 -7.68613 20.72535 3.31093 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.1245975 -11.0273041 -11.1978201 0.1897851 -0.0652158 0.0788431 in kB -1.9803975 -1.9630774 -1.9934326 0.0337855 -0.0116097 0.0140356 external PRESSURE = -1.9789692 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 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0.327E-12 0.156E-12 -.135E-12 -.393E+02 0.587E+02 0.320E+02 -.294E-03 0.231E-02 -.382E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15256 10.57472 4.64739 0.004956 0.001144 0.001869 7.71156 7.97116 3.91554 -0.002988 -0.000573 0.002848 3.80538 9.14956 3.16658 -0.001650 0.000750 0.000395 19.65330 12.74228 7.54221 0.002791 0.001234 -0.002933 16.75629 11.58824 7.56190 -0.001719 -0.000724 0.011959 18.15484 15.48464 7.54099 -0.000779 0.004373 0.000675 7.77070 9.83483 4.02089 -0.013979 -0.004874 -0.005884 4.75116 10.74408 3.43308 -0.000189 0.003793 -0.001119 10.51503 10.81845 5.16159 -0.001813 0.018705 0.003404 13.18969 9.52853 5.17213 -0.000598 -0.004557 -0.012564 10.94631 8.47673 7.02779 0.008211 -0.004006 0.011498 18.46855 11.46547 6.82451 0.004886 -0.004162 0.009938 19.58161 14.47514 6.86961 0.013898 0.009324 0.014038 19.37873 8.41350 6.76988 -0.010702 -0.000525 0.003479 17.43196 6.38527 5.71320 -0.004334 0.007193 0.004018 17.27748 7.30236 8.63798 0.035286 0.004059 0.002510 8.14863 10.49642 2.55363 0.003692 -0.007142 -0.004723 8.97060 10.23958 5.08447 0.007306 0.000909 0.003882 5.48582 11.25928 2.01812 -0.004414 -0.002170 -0.000986 3.69148 11.96745 3.83725 0.001748 -0.003253 0.004124 18.39794 11.63153 5.17995 -0.008271 0.003528 0.001368 19.06063 9.97080 7.18818 0.003558 0.003113 -0.002880 19.45259 14.26012 5.21270 -0.003124 -0.004020 -0.007822 21.01037 15.30322 7.10375 -0.008652 0.004457 -0.002031 11.55733 9.56072 5.78616 0.006812 0.003013 -0.003118 10.07135 9.23176 8.30902 -0.001630 0.002750 0.001312 13.84899 11.12265 5.26438 -0.001802 -0.004355 -0.004052 18.01876 7.36900 7.04078 -0.006020 0.004265 0.017396 18.33524 7.67871 9.94093 -0.049801 -0.012144 -0.019376 18.48082 5.13049 5.15296 0.011251 -0.013381 -0.003012 5.80445 10.00218 5.52461 0.000901 0.004998 -0.003081 6.38831 11.59143 5.00979 -0.000578 -0.000872 -0.003822 7.38324 10.89884 2.09187 -0.000886 -0.000338 -0.002219 7.55687 7.51077 4.90279 -0.003366 -0.003534 0.002803 8.66309 7.59047 3.51406 0.000560 -0.002366 0.000783 6.90845 7.62937 3.24482 -0.001253 0.002144 0.000683 3.01016 9.27383 2.41555 -0.000657 0.001376 -0.000662 3.33917 8.79485 4.09928 -0.003924 0.000018 -0.000027 4.47783 8.35364 2.81229 -0.002471 -0.001118 0.000289 4.93149 11.72268 1.37055 -0.004826 0.001232 0.000307 2.84007 11.71952 4.22811 -0.001095 -0.002406 0.002750 11.00666 11.21864 3.81325 0.001116 0.000396 0.006002 10.48070 11.99596 6.07752 -0.000038 -0.006822 -0.003373 13.91004 8.48047 5.96109 -0.000904 -0.003205 -0.003026 13.25309 9.18185 3.72024 -0.003699 -0.002925 0.003841 10.00219 7.49372 6.42372 -0.000664 -0.003021 -0.004745 12.13020 7.79115 7.61702 -0.000622 0.002165 -0.002440 9.12289 9.56164 8.14411 0.000359 -0.004700 -0.002918 10.55105 9.84068 8.96861 -0.005583 -0.000721 -0.003150 14.53564 11.42190 4.57536 0.003530 -0.003127 -0.004384 14.02275 11.56702 6.16300 -0.005630 0.001388 -0.004307 19.52957 12.77294 8.63845 0.003018 0.001020 0.000736 20.67556 12.36744 7.35536 0.002138 0.005795 -0.002291 18.76879 12.47790 4.85192 -0.002735 -0.002668 0.001295 16.75961 11.38999 8.64422 0.000891 0.004449 0.002645 16.09563 10.84838 7.08453 0.009052 -0.002876 0.010249 16.32254 12.58711 7.39763 0.001409 -0.004448 0.002827 18.13221 16.49300 7.09957 0.000529 0.000956 0.000567 18.21626 15.59524 8.63509 0.000817 0.002428 -0.000329 17.19291 15.00148 7.31290 -0.004003 0.001125 0.001656 19.69426 15.00756 4.64328 0.002598 0.001657 -0.002778 21.02104 16.00351 7.77383 -0.001496 -0.002832 -0.004481 19.72372 8.31191 5.31865 0.004207 0.001839 -0.002600 20.55343 8.00580 7.59206 0.010611 -0.001809 0.005463 16.17866 5.74643 6.20680 -0.003645 0.000676 -0.000213 17.18650 7.24249 4.52057 -0.000332 0.006924 -0.011183 16.16130 8.29006 8.73314 -0.000445 -0.008474 -0.003018 16.76246 5.91370 8.81497 0.003238 -0.006159 -0.003928 18.53043 8.64959 10.16712 0.005125 0.036632 0.005399 19.14399 7.09687 10.14021 0.034617 -0.022957 0.008589 19.21994 5.35250 4.48960 -0.010285 -0.005430 0.003345 18.76749 4.37486 5.77202 -0.007510 0.008865 -0.015464 ----------------------------------------------------------------------------------- total drift: -0.015014 -0.013798 0.021797 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5109897082 eV energy without entropy= -383.5609755912 energy(sigma->0) = -383.52765167 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.672 1.505 0.017 2.194 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.317 1.947 9 0.677 0.961 0.266 1.904 10 0.678 0.983 0.238 1.900 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.961 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.915 15 0.679 0.982 0.236 1.897 16 0.679 0.979 0.236 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.194 0.006 3.174 26 0.964 2.234 0.014 3.211 27 0.964 2.235 0.014 3.213 28 0.975 2.195 0.006 3.176 29 0.961 2.242 0.014 3.217 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.166 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563017. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7985. 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): 732.049 User time (sec): 661.634 System time (sec): 70.415 Elapsed time (sec): 733.526 Maximum memory used (kb): 1304744. Average memory used (kb): N/A Minor page faults: 391394 Major page faults: 0 Voluntary context switches: 12582