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 12:00:42 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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.260 0.397 0.266- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.653 0.639 0.498- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.557 0.580 0.504- 56 1.10 57 1.10 55 1.10 12 1.87 6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.262 0.490 0.272- 17 1.65 18 1.66 2 1.87 1 1.88 8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.353 0.541 0.349- 43 1.49 42 1.49 18 1.65 25 1.75 10 0.442 0.475 0.347- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.368 0.423 0.473- 47 1.48 46 1.49 26 1.72 25 1.76 12 0.614 0.574 0.452- 22 1.64 21 1.66 5 1.87 4 1.88 13 0.651 0.725 0.453- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.644 0.422 0.448- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.578 0.321 0.377- 65 1.49 66 1.50 28 1.73 30 1.73 16 0.573 0.366 0.573- 67 1.50 68 1.50 29 1.70 28 1.79 17 0.274 0.522 0.173- 33 0.98 7 1.65 18 0.302 0.512 0.342- 9 1.65 7 1.66 19 0.186 0.563 0.139- 40 0.97 8 1.68 20 0.126 0.598 0.261- 41 0.97 8 1.67 21 0.609 0.583 0.343- 54 0.98 12 1.66 22 0.634 0.500 0.475- 14 1.64 12 1.64 23 0.647 0.713 0.343- 61 0.97 13 1.68 24 0.698 0.767 0.469- 62 0.97 13 1.67 25 0.388 0.477 0.390- 10 1.74 9 1.75 11 1.76 26 0.338 0.461 0.558- 49 1.02 48 1.02 11 1.72 27 0.462 0.556 0.350- 51 1.02 50 1.02 10 1.73 28 0.598 0.369 0.464- 15 1.73 14 1.74 16 1.79 29 0.609 0.385 0.658- 69 0.99 70 1.00 16 1.70 30 0.612 0.257 0.338- 72 1.02 71 1.03 15 1.73 31 0.196 0.500 0.373- 1 1.10 32 0.216 0.579 0.337- 1 1.10 33 0.249 0.544 0.143- 17 0.98 34 0.254 0.374 0.332- 2 1.10 35 0.291 0.378 0.239- 2 1.10 36 0.233 0.381 0.221- 2 1.10 37 0.103 0.464 0.165- 3 1.10 38 0.114 0.440 0.277- 3 1.10 39 0.152 0.417 0.192- 3 1.10 40 0.167 0.586 0.096- 19 0.97 41 0.098 0.585 0.287- 20 0.97 42 0.370 0.561 0.259- 9 1.49 43 0.352 0.599 0.411- 9 1.49 44 0.467 0.424 0.400- 10 1.50 45 0.443 0.456 0.251- 10 1.49 46 0.336 0.374 0.433- 11 1.49 47 0.407 0.389 0.512- 11 1.48 48 0.307 0.477 0.547- 26 1.02 49 0.354 0.492 0.602- 26 1.02 50 0.487 0.569 0.308- 27 1.02 51 0.466 0.579 0.411- 27 1.02 52 0.649 0.640 0.572- 4 1.10 53 0.688 0.620 0.486- 4 1.10 54 0.622 0.624 0.319- 21 0.98 55 0.558 0.572 0.576- 5 1.10 56 0.536 0.541 0.474- 5 1.10 57 0.542 0.629 0.490- 5 1.10 58 0.602 0.825 0.468- 6 1.10 59 0.605 0.781 0.571- 6 1.10 60 0.571 0.751 0.483- 6 1.10 61 0.654 0.751 0.305- 23 0.97 62 0.698 0.802 0.515- 24 0.97 63 0.655 0.416 0.351- 14 1.50 64 0.683 0.401 0.502- 14 1.49 65 0.536 0.289 0.410- 15 1.49 66 0.570 0.363 0.297- 15 1.50 67 0.535 0.414 0.579- 16 1.50 68 0.556 0.295 0.584- 16 1.50 69 0.614 0.432 0.673- 29 0.99 70 0.635 0.356 0.672- 29 1.00 71 0.637 0.268 0.294- 30 1.03 72 0.622 0.219 0.379- 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) 0.208174410 0.528146320 0.313788300 0.259542320 0.397353790 0.266151130 0.129490960 0.457207990 0.215248160 0.653483230 0.638536090 0.498456410 0.557273270 0.579809100 0.503702690 0.602637400 0.775006390 0.497709800 0.261688540 0.490485920 0.271972870 0.161326280 0.536668700 0.233135060 0.353145140 0.540841840 0.348775750 0.441651000 0.475203900 0.346770760 0.367518040 0.422846290 0.473105950 0.613809230 0.574206500 0.452220880 0.650566210 0.724939840 0.453309000 0.643526090 0.421503790 0.447991670 0.578165350 0.320509870 0.377278220 0.573493870 0.365580020 0.573018250 0.274035940 0.521815130 0.172996410 0.301760690 0.511688080 0.342338330 0.185625830 0.562841570 0.138833300 0.126142700 0.597559010 0.261421800 0.609184140 0.582861880 0.342695290 0.633840490 0.499588570 0.475090100 0.646942090 0.713440510 0.342818250 0.697827170 0.766928070 0.469336760 0.387708070 0.477417500 0.390171630 0.338276640 0.460748420 0.558200620 0.462419300 0.555849040 0.350492760 0.597822970 0.369107600 0.464302290 0.608687600 0.384971530 0.657988180 0.612442540 0.257107470 0.338404700 0.196460870 0.499926010 0.372533240 0.216042670 0.579107620 0.337431630 0.248850680 0.543830420 0.143301400 0.254144500 0.374280010 0.331772510 0.291147940 0.378050920 0.239341290 0.232740450 0.380823830 0.221176880 0.103059040 0.463827510 0.165028620 0.113725790 0.439846700 0.277430470 0.151591470 0.416942140 0.191817760 0.166948080 0.586000760 0.095934320 0.097618210 0.584793350 0.286557390 0.369919430 0.561343180 0.259215630 0.351867120 0.599103110 0.410529070 0.466500570 0.423723330 0.400092200 0.443409340 0.456054380 0.250635430 0.336230610 0.374000240 0.432508220 0.407015370 0.388988830 0.511848450 0.306564420 0.476970670 0.546636120 0.353951900 0.491675870 0.601787410 0.487225940 0.569274010 0.307651000 0.466416580 0.578827140 0.410519370 0.649243140 0.639847900 0.571508560 0.687669670 0.620277350 0.486033840 0.622431750 0.624066720 0.319352950 0.557749550 0.571636450 0.576209450 0.536158400 0.540941620 0.473594850 0.541779830 0.628652470 0.490490210 0.601667460 0.825483830 0.468443820 0.604828800 0.780602740 0.570642180 0.570555330 0.750788000 0.482974180 0.654060280 0.750932540 0.304599610 0.697966060 0.801847730 0.514550330 0.654732840 0.416197590 0.350581830 0.682563560 0.400807110 0.502276540 0.536392060 0.288737780 0.410209490 0.569961300 0.363496210 0.297275870 0.535378140 0.413834650 0.578895230 0.556389620 0.295492990 0.583590820 0.614394530 0.432350090 0.673358170 0.634977210 0.356258180 0.671696840 0.637252430 0.268268330 0.293539550 0.621887510 0.218621720 0.378510030 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) 0.20817441 0.52814632 0.31378830 0.25954232 0.39735379 0.26615113 0.12949096 0.45720799 0.21524816 0.65348323 0.63853609 0.49845641 0.55727327 0.57980910 0.50370269 0.60263740 0.77500639 0.49770980 0.26168854 0.49048592 0.27197287 0.16132628 0.53666870 0.23313506 0.35314514 0.54084184 0.34877575 0.44165100 0.47520390 0.34677076 0.36751804 0.42284629 0.47310595 0.61380923 0.57420650 0.45222088 0.65056621 0.72493984 0.45330900 0.64352609 0.42150379 0.44799167 0.57816535 0.32050987 0.37727822 0.57349387 0.36558002 0.57301825 0.27403594 0.52181513 0.17299641 0.30176069 0.51168808 0.34233833 0.18562583 0.56284157 0.13883330 0.12614270 0.59755901 0.26142180 0.60918414 0.58286188 0.34269529 0.63384049 0.49958857 0.47509010 0.64694209 0.71344051 0.34281825 0.69782717 0.76692807 0.46933676 0.38770807 0.47741750 0.39017163 0.33827664 0.46074842 0.55820062 0.46241930 0.55584904 0.35049276 0.59782297 0.36910760 0.46430229 0.60868760 0.38497153 0.65798818 0.61244254 0.25710747 0.33840470 0.19646087 0.49992601 0.37253324 0.21604267 0.57910762 0.33743163 0.24885068 0.54383042 0.14330140 0.25414450 0.37428001 0.33177251 0.29114794 0.37805092 0.23934129 0.23274045 0.38082383 0.22117688 0.10305904 0.46382751 0.16502862 0.11372579 0.43984670 0.27743047 0.15159147 0.41694214 0.19181776 0.16694808 0.58600076 0.09593432 0.09761821 0.58479335 0.28655739 0.36991943 0.56134318 0.25921563 0.35186712 0.59910311 0.41052907 0.46650057 0.42372333 0.40009220 0.44340934 0.45605438 0.25063543 0.33623061 0.37400024 0.43250822 0.40701537 0.38898883 0.51184845 0.30656442 0.47697067 0.54663612 0.35395190 0.49167587 0.60178741 0.48722594 0.56927401 0.30765100 0.46641658 0.57882714 0.41051937 0.64924314 0.63984790 0.57150856 0.68766967 0.62027735 0.48603384 0.62243175 0.62406672 0.31935295 0.55774955 0.57163645 0.57620945 0.53615840 0.54094162 0.47359485 0.54177983 0.62865247 0.49049021 0.60166746 0.82548383 0.46844382 0.60482880 0.78060274 0.57064218 0.57055533 0.75078800 0.48297418 0.65406028 0.75093254 0.30459961 0.69796606 0.80184773 0.51455033 0.65473284 0.41619759 0.35058183 0.68256356 0.40080711 0.50227654 0.53639206 0.28873778 0.41020949 0.56996130 0.36349621 0.29727587 0.53537814 0.41383465 0.57889523 0.55638962 0.29549299 0.58359082 0.61439453 0.43235009 0.67335817 0.63497721 0.35625818 0.67169684 0.63725243 0.26826833 0.29353955 0.62188751 0.21862172 0.37851003 position of ions in cartesian coordinates (Angst): 6.24523230 10.56292640 4.70682450 7.78626960 7.94707580 3.99226695 3.88472880 9.14415980 3.22872240 19.60449690 12.77072180 7.47684615 16.71819810 11.59618200 7.55554035 18.07912200 15.50012780 7.46564700 7.85065620 9.80971840 4.07959305 4.83978840 10.73337400 3.49702590 10.59435420 10.81683680 5.23163625 13.24953000 9.50407800 5.20156140 11.02554120 8.45692580 7.09658925 18.41427690 11.48413000 6.78331320 19.51698630 14.49879680 6.79963500 19.30578270 8.43007580 6.71987505 17.34496050 6.41019740 5.65917330 17.20481610 7.31160040 8.59527375 8.22107820 10.43630260 2.59494615 9.05282070 10.23376160 5.13507495 5.56877490 11.25683140 2.08249950 3.78428100 11.95118020 3.92132700 18.27552420 11.65723760 5.14042935 19.01521470 9.99177140 7.12635150 19.40826270 14.26881020 5.14227375 20.93481510 15.33856140 7.04005140 11.63124210 9.54835000 5.85257445 10.14829920 9.21496840 8.37300930 13.87257900 11.11698080 5.25739140 17.93468910 7.38215200 6.96453435 18.26062800 7.69943060 9.86982270 18.37327620 5.14214940 5.07607050 5.89382610 9.99852020 5.58799860 6.48128010 11.58215240 5.06147445 7.46552040 10.87660840 2.14952100 7.62433500 7.48560020 4.97658765 8.73443820 7.56101840 3.59011935 6.98221350 7.61647660 3.31765320 3.09177120 9.27655020 2.47542930 3.41177370 8.79693400 4.16145705 4.54774410 8.33884280 2.87726640 5.00844240 11.72001520 1.43901480 2.92854630 11.69586700 4.29836085 11.09758290 11.22686360 3.88823445 10.55601360 11.98206220 6.15793605 13.99501710 8.47446660 6.00138300 13.30228020 9.12108760 3.75953145 10.08691830 7.48000480 6.48762330 12.21046110 7.77977660 7.67772675 9.19693260 9.53941340 8.19954180 10.61855700 9.83351740 9.02681115 14.61677820 11.38548020 4.61476500 13.99249740 11.57654280 6.15779055 19.47729420 12.79695800 8.57262840 20.63009010 12.40554700 7.29050760 18.67295250 12.48133440 4.79029425 16.73248650 11.43272900 8.64314175 16.08475200 10.81883240 7.10392275 16.25339490 12.57304940 7.35735315 18.05002380 16.50967660 7.02665730 18.14486400 15.61205480 8.55963270 17.11665990 15.01576000 7.24461270 19.62180840 15.01865080 4.56899415 20.93898180 16.03695460 7.71825495 19.64198520 8.32395180 5.25872745 20.47690680 8.01614220 7.53414810 16.09176180 5.77475560 6.15314235 17.09883900 7.26992420 4.45913805 16.06134420 8.27669300 8.68342845 16.69168860 5.90985980 8.75386230 18.43183590 8.64700180 10.10037255 19.04931630 7.12516360 10.07545260 19.11757290 5.36536660 4.40309325 18.65662530 4.37243440 5.67765045 -------------------------------------------------------------------------------------------------------- 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 563028. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7996. 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 2400 Maximum index for augmentation-charges 1422 (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) : 0.1449403E+04 (-0.4420050E+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 = 14171.27098666 -Hartree energ DENC = -19688.12929238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85703323 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00470484 eigenvalues EBANDS = -1103.44092818 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.40304667 eV energy without entropy = 1449.40775151 energy(sigma->0) = 1449.40461495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224725E+04 (-0.1148948E+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 = 14171.27098666 -Hartree energ DENC = -19688.12929238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85703323 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03609348 eigenvalues EBANDS = -2328.20634405 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.67842911 eV energy without entropy = 224.64233564 energy(sigma->0) = 224.66639796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872586E+03 (-0.5837039E+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 = 14171.27098666 -Hartree energ DENC = -19688.12929238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85703323 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02314768 eigenvalues EBANDS = -2915.45203745 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.58021008 eV energy without entropy = -362.60335776 energy(sigma->0) = -362.58792597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7093068E+02 (-0.7068352E+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 = 14171.27098666 -Hartree energ DENC = -19688.12929238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85703323 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03865019 eigenvalues EBANDS = -2986.39822477 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.51089489 eV energy without entropy = -433.54954508 energy(sigma->0) = -433.52377828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1586722E+01 (-0.1584331E+01) number of electron 183.9999963 magnetization augmentation part 8.2931689 magnetization Broyden mixing: rms(total) = 0.42660E+01 rms(broyden)= 0.42636E+01 rms(prec ) = 0.44262E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.27098666 -Hartree energ DENC = -19688.12929238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85703323 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03896074 eigenvalues EBANDS = -2987.98525705 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.09761662 eV energy without entropy = -435.13657736 energy(sigma->0) = -435.11060353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4605893E+02 (-0.1483370E+02) number of electron 183.9999974 magnetization augmentation part 6.3977459 magnetization Broyden mixing: rms(total) = 0.20816E+01 rms(broyden)= 0.20808E+01 rms(prec ) = 0.21200E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1513 1.1513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.27098666 -Hartree energ DENC = -20117.28266984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.19252962 PAW double counting = 10127.68405908 -9982.20110813 entropy T*S EENTRO = 0.03800900 eigenvalues EBANDS = -2532.98220030 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.03868832 eV energy without entropy = -389.07669732 energy(sigma->0) = -389.05135798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3481598E+01 (-0.1339220E+01) number of electron 183.9999974 magnetization augmentation part 6.1047346 magnetization Broyden mixing: rms(total) = 0.10420E+01 rms(broyden)= 0.10418E+01 rms(prec ) = 0.10672E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2878 1.2878 1.2878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.27098666 -Hartree energ DENC = -20260.45450071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.42249744 PAW double counting = 15030.53606994 -14885.77947734 entropy T*S EENTRO = 0.02537980 eigenvalues EBANDS = -2393.81975208 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.55709069 eV energy without entropy = -385.58247050 energy(sigma->0) = -385.56555063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1475381E+01 (-0.2125553E+00) number of electron 183.9999974 magnetization augmentation part 6.1998683 magnetization Broyden mixing: rms(total) = 0.42953E+00 rms(broyden)= 0.42947E+00 rms(prec ) = 0.44853E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4753 2.2751 1.0754 1.0754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.27098666 -Hartree energ DENC = -20333.74800908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.40207867 PAW double counting = 17246.63805309 -17102.09352526 entropy T*S EENTRO = 0.03320686 eigenvalues EBANDS = -2322.82620673 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.08171019 eV energy without entropy = -384.11491705 energy(sigma->0) = -384.09277914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5642957E+00 (-0.9439671E-01) number of electron 183.9999974 magnetization augmentation part 6.1718768 magnetization Broyden mixing: rms(total) = 0.11734E+00 rms(broyden)= 0.11723E+00 rms(prec ) = 0.13751E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3458 2.2827 1.1551 0.9726 0.9726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.27098666 -Hartree energ DENC = -20417.17094627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.60689357 PAW double counting = 18932.75712007 -18788.52045559 entropy T*S EENTRO = 0.02911362 eigenvalues EBANDS = -2242.73183216 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51741450 eV energy without entropy = -383.54652813 energy(sigma->0) = -383.52711904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.4610942E-01 (-0.4795741E-01) number of electron 183.9999973 magnetization augmentation part 6.1639321 magnetization Broyden mixing: rms(total) = 0.94858E-01 rms(broyden)= 0.94687E-01 rms(prec ) = 0.11131E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2077 2.3071 1.1611 0.9286 0.8208 0.8208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.27098666 -Hartree energ DENC = -20435.90025334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.07138906 PAW double counting = 18987.68340573 -18843.40933455 entropy T*S EENTRO = 0.03097096 eigenvalues EBANDS = -2224.46017521 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47130508 eV energy without entropy = -383.50227605 energy(sigma->0) = -383.48162874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3756707E-01 (-0.7899680E-02) number of electron 183.9999973 magnetization augmentation part 6.1612897 magnetization Broyden mixing: rms(total) = 0.59935E-01 rms(broyden)= 0.59893E-01 rms(prec ) = 0.76698E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2472 2.1783 1.6820 1.0605 1.0605 0.7510 0.7510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.27098666 -Hartree energ DENC = -20444.74085415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.27045296 PAW double counting = 19016.12707457 -18871.83022514 entropy T*S EENTRO = 0.03823308 eigenvalues EBANDS = -2215.81111160 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43373802 eV energy without entropy = -383.47197110 energy(sigma->0) = -383.44648238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2523671E-01 (-0.3633174E-02) number of electron 183.9999973 magnetization augmentation part 6.1591533 magnetization Broyden mixing: rms(total) = 0.40406E-01 rms(broyden)= 0.40363E-01 rms(prec ) = 0.55608E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3134 2.3551 2.3551 1.1207 1.1207 0.9179 0.6619 0.6619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.27098666 -Hartree energ DENC = -20463.40400920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.58017912 PAW double counting = 19003.27827968 -18858.91677351 entropy T*S EENTRO = 0.03678780 eigenvalues EBANDS = -2197.49565746 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40850131 eV energy without entropy = -383.44528911 energy(sigma->0) = -383.42076391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1173187E-01 (-0.1770153E-02) number of electron 183.9999973 magnetization augmentation part 6.1582997 magnetization Broyden mixing: rms(total) = 0.56638E-01 rms(broyden)= 0.56511E-01 rms(prec ) = 0.65923E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1926 2.3759 2.3759 1.0983 1.0983 0.8327 0.7205 0.7205 0.3188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.27098666 -Hartree energ DENC = -20482.81008784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.89551956 PAW double counting = 18993.76328493 -18849.35340761 entropy T*S EENTRO = 0.03941763 eigenvalues EBANDS = -2178.44418836 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39676944 eV energy without entropy = -383.43618706 energy(sigma->0) = -383.40990865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3165182E-02 (-0.1039893E-02) number of electron 183.9999973 magnetization augmentation part 6.1562074 magnetization Broyden mixing: rms(total) = 0.24434E-01 rms(broyden)= 0.24292E-01 rms(prec ) = 0.35281E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2367 2.6874 2.6874 1.0955 1.0955 0.9341 0.9341 0.6606 0.6606 0.3754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.27098666 -Hartree energ DENC = -20485.65328205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.93592959 PAW double counting = 18988.28967181 -18843.87814824 entropy T*S EENTRO = 0.03799445 eigenvalues EBANDS = -2175.63846209 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39360426 eV energy without entropy = -383.43159871 energy(sigma->0) = -383.40626908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3071740E-02 (-0.3078314E-02) number of electron 183.9999974 magnetization augmentation part 6.1533343 magnetization Broyden mixing: rms(total) = 0.40585E-01 rms(broyden)= 0.40462E-01 rms(prec ) = 0.47770E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2152 3.1505 2.5578 1.1265 1.1265 0.9443 0.9443 0.7332 0.7332 0.4177 0.4177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.27098666 -Hartree energ DENC = -20500.32362244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13455595 PAW double counting = 18967.05182326 -18822.61565453 entropy T*S EENTRO = 0.03752279 eigenvalues EBANDS = -2161.19399329 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39667600 eV energy without entropy = -383.43419879 energy(sigma->0) = -383.40918359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2516535E-02 (-0.2796249E-02) number of electron 183.9999973 magnetization augmentation part 6.1537768 magnetization Broyden mixing: rms(total) = 0.15462E-01 rms(broyden)= 0.15287E-01 rms(prec ) = 0.20964E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2394 3.4872 2.4828 1.2273 1.2273 1.1020 0.9547 0.9547 0.7157 0.7157 0.3832 0.3832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.27098666 -Hartree energ DENC = -20506.95677064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20225364 PAW double counting = 18956.32324760 -18811.88003596 entropy T*S EENTRO = 0.03816389 eigenvalues EBANDS = -2154.63874332 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39919253 eV energy without entropy = -383.43735642 energy(sigma->0) = -383.41191383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9342730E-02 (-0.3044325E-03) number of electron 183.9999973 magnetization augmentation part 6.1530474 magnetization Broyden mixing: rms(total) = 0.92241E-02 rms(broyden)= 0.92111E-02 rms(prec ) = 0.13547E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3429 4.2674 2.4216 2.1199 1.1140 1.1140 0.9907 0.9907 0.8921 0.7206 0.7206 0.3817 0.3817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.27098666 -Hartree energ DENC = -20513.90384613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25807143 PAW double counting = 18946.86023574 -18802.41552515 entropy T*S EENTRO = 0.03739709 eigenvalues EBANDS = -2147.75756050 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40853526 eV energy without entropy = -383.44593236 energy(sigma->0) = -383.42100096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1305052E-01 (-0.3266888E-03) number of electron 183.9999973 magnetization augmentation part 6.1526159 magnetization Broyden mixing: rms(total) = 0.71439E-02 rms(broyden)= 0.71313E-02 rms(prec ) = 0.91019E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4556 5.4871 2.6187 2.4626 1.2075 1.0171 1.0171 1.0674 1.0674 0.7264 0.7264 0.7599 0.3824 0.3824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.27098666 -Hartree energ DENC = -20522.52802346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30214814 PAW double counting = 18933.90869091 -18789.46246107 entropy T*S EENTRO = 0.03744987 eigenvalues EBANDS = -2139.19208243 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42158578 eV energy without entropy = -383.45903566 energy(sigma->0) = -383.43406907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8233740E-02 (-0.1330963E-03) number of electron 183.9999973 magnetization augmentation part 6.1532314 magnetization Broyden mixing: rms(total) = 0.45966E-02 rms(broyden)= 0.45906E-02 rms(prec ) = 0.56455E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4373 5.8015 2.6001 2.5064 1.1728 1.1728 1.1580 1.0306 1.0306 0.7291 0.7291 0.7639 0.6624 0.3824 0.3824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.27098666 -Hartree energ DENC = -20526.22817575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30948313 PAW double counting = 18930.95468457 -18786.50663943 entropy T*S EENTRO = 0.03758291 eigenvalues EBANDS = -2135.50944722 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42981952 eV energy without entropy = -383.46740243 energy(sigma->0) = -383.44234716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4793556E-02 (-0.3699020E-04) number of electron 183.9999973 magnetization augmentation part 6.1529143 magnetization Broyden mixing: rms(total) = 0.37400E-02 rms(broyden)= 0.37359E-02 rms(prec ) = 0.45187E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5004 6.2218 2.9623 2.4547 1.4195 1.4195 1.2729 0.9376 0.9376 0.9358 0.9358 0.7304 0.7304 0.7825 0.3824 0.3824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.27098666 -Hartree energ DENC = -20526.98052466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30659242 PAW double counting = 18935.88240930 -18791.43404625 entropy T*S EENTRO = 0.03767994 eigenvalues EBANDS = -2134.75941609 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43461308 eV energy without entropy = -383.47229302 energy(sigma->0) = -383.44717306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5952721E-02 (-0.3197099E-04) number of electron 183.9999973 magnetization augmentation part 6.1528629 magnetization Broyden mixing: rms(total) = 0.36048E-02 rms(broyden)= 0.36007E-02 rms(prec ) = 0.42058E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5666 7.0189 3.3625 2.2794 2.2794 0.9953 0.9953 1.1533 1.1533 0.7280 0.7280 0.9589 0.9589 0.8448 0.8448 0.3824 0.3824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.27098666 -Hartree energ DENC = -20527.84848245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29791199 PAW double counting = 18943.01548409 -18798.56651780 entropy T*S EENTRO = 0.03777219 eigenvalues EBANDS = -2133.88942607 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44056580 eV energy without entropy = -383.47833799 energy(sigma->0) = -383.45315653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3729531E-02 (-0.2314085E-04) number of electron 183.9999973 magnetization augmentation part 6.1527198 magnetization Broyden mixing: rms(total) = 0.10560E-02 rms(broyden)= 0.10469E-02 rms(prec ) = 0.14394E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6353 7.4712 3.8412 2.4554 2.4554 1.3343 1.3343 0.9730 0.9730 1.0657 1.0657 0.7288 0.7288 0.9131 0.9131 0.7830 0.3824 0.3824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.27098666 -Hartree energ DENC = -20528.30012486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29126534 PAW double counting = 18946.04494526 -18801.59534960 entropy T*S EENTRO = 0.03761968 eigenvalues EBANDS = -2133.43534340 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44429533 eV energy without entropy = -383.48191502 energy(sigma->0) = -383.45683523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2166695E-02 (-0.1251965E-04) number of electron 183.9999973 magnetization augmentation part 6.1526273 magnetization Broyden mixing: rms(total) = 0.13902E-02 rms(broyden)= 0.13869E-02 rms(prec ) = 0.15669E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6442 7.7476 4.0496 2.4564 2.4564 1.6354 1.3649 1.0176 1.0176 1.0662 0.9989 0.9989 0.7295 0.7295 0.8852 0.8852 0.7918 0.3824 0.3824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.27098666 -Hartree energ DENC = -20528.46699597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28770402 PAW double counting = 18946.58002925 -18802.13039622 entropy T*S EENTRO = 0.03757709 eigenvalues EBANDS = -2133.26707246 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44646203 eV energy without entropy = -383.48403912 energy(sigma->0) = -383.45898772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.6773027E-03 (-0.1853923E-05) number of electron 183.9999973 magnetization augmentation part 6.1526464 magnetization Broyden mixing: rms(total) = 0.65555E-03 rms(broyden)= 0.65434E-03 rms(prec ) = 0.78528E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7241 8.1384 4.9258 2.6235 2.6235 1.7883 1.5134 1.0214 1.0214 1.1457 1.0514 1.0514 0.7291 0.7291 0.9549 0.9549 0.9168 0.8043 0.3824 0.3824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.27098666 -Hartree energ DENC = -20528.52966043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28692372 PAW double counting = 18945.80726524 -18801.35787595 entropy T*S EENTRO = 0.03761995 eigenvalues EBANDS = -2133.20410412 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44713933 eV energy without entropy = -383.48475928 energy(sigma->0) = -383.45967931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.6499666E-03 (-0.4062674E-05) number of electron 183.9999973 magnetization augmentation part 6.1526530 magnetization Broyden mixing: rms(total) = 0.56075E-03 rms(broyden)= 0.56024E-03 rms(prec ) = 0.63553E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7073 8.1888 5.1544 2.6681 2.6681 1.7474 1.7474 1.0134 1.0134 1.1739 1.0392 1.0392 1.0291 1.0291 0.7293 0.7293 0.8256 0.8256 0.7596 0.3824 0.3824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.27098666 -Hartree energ DENC = -20528.58069813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28603513 PAW double counting = 18945.05298686 -18800.60375494 entropy T*S EENTRO = 0.03763920 eigenvalues EBANDS = -2133.15268967 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44778930 eV energy without entropy = -383.48542849 energy(sigma->0) = -383.46033569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1263623E-03 (-0.2925596E-06) number of electron 183.9999973 magnetization augmentation part 6.1526335 magnetization Broyden mixing: rms(total) = 0.43159E-03 rms(broyden)= 0.43144E-03 rms(prec ) = 0.48213E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7175 8.3490 5.2187 2.8911 2.6770 1.7614 1.7017 1.1538 1.1538 1.3578 0.9837 0.9837 1.0799 1.0799 0.7294 0.7294 0.8843 0.8843 0.8910 0.7918 0.3824 0.3824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.27098666 -Hartree energ DENC = -20528.59990208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28617831 PAW double counting = 18944.61039661 -18800.16123358 entropy T*S EENTRO = 0.03763169 eigenvalues EBANDS = -2133.13367886 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44791566 eV energy without entropy = -383.48554735 energy(sigma->0) = -383.46045955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1313075E-03 (-0.3865491E-06) number of electron 183.9999973 magnetization augmentation part 6.1526438 magnetization Broyden mixing: rms(total) = 0.30459E-03 rms(broyden)= 0.30407E-03 rms(prec ) = 0.33604E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7399 8.4209 5.4830 2.7766 2.7766 2.2388 2.2388 1.1425 1.1425 1.2574 0.9937 0.9937 1.1053 1.1053 0.3824 0.3824 0.7294 0.7294 0.8679 0.8679 0.9300 0.9300 0.7831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.27098666 -Hartree energ DENC = -20528.62559734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28609468 PAW double counting = 18943.93744428 -18799.48824471 entropy T*S EENTRO = 0.03762112 eigenvalues EBANDS = -2133.10805726 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44804697 eV energy without entropy = -383.48566809 energy(sigma->0) = -383.46058734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7091012E-04 (-0.2576285E-06) number of electron 183.9999973 magnetization augmentation part 6.1526581 magnetization Broyden mixing: rms(total) = 0.28462E-03 rms(broyden)= 0.28447E-03 rms(prec ) = 0.30643E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7310 8.5144 5.7106 3.1307 2.3250 2.3250 2.3177 1.1961 1.1961 1.2829 1.0311 1.0311 0.3824 0.3824 0.7293 0.7293 0.9920 0.9920 1.0094 1.0094 0.9089 0.9089 0.9365 0.7721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.27098666 -Hartree energ DENC = -20528.64302362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28613342 PAW double counting = 18944.05709106 -18799.60790139 entropy T*S EENTRO = 0.03761550 eigenvalues EBANDS = -2133.09072511 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44811788 eV energy without entropy = -383.48573338 energy(sigma->0) = -383.46065638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1991788E-04 (-0.1013491E-06) number of electron 183.9999973 magnetization augmentation part 6.1526531 magnetization Broyden mixing: rms(total) = 0.17897E-03 rms(broyden)= 0.17892E-03 rms(prec ) = 0.19685E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7605 8.6781 5.8992 3.6292 2.4331 2.4331 1.7594 1.7594 1.2925 1.2925 1.3021 1.0173 1.0173 1.0894 1.0894 0.3824 0.3824 0.7294 0.7294 0.9985 0.9985 0.8670 0.8670 0.8031 0.8031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.27098666 -Hartree energ DENC = -20528.64780203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28623323 PAW double counting = 18944.29889573 -18799.84969001 entropy T*S EENTRO = 0.03761794 eigenvalues EBANDS = -2133.08608491 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44813779 eV energy without entropy = -383.48575574 energy(sigma->0) = -383.46067711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2891259E-04 (-0.1090256E-06) number of electron 183.9999973 magnetization augmentation part 6.1526533 magnetization Broyden mixing: rms(total) = 0.11329E-03 rms(broyden)= 0.11314E-03 rms(prec ) = 0.12561E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7474 8.7479 6.1175 3.7400 2.4900 2.4900 1.8279 1.8279 1.3283 1.3283 1.0207 1.0207 0.3824 0.3824 1.2147 1.0731 1.0731 1.0545 1.0545 0.7294 0.7294 0.8643 0.8643 0.8032 0.8032 0.7173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.27098666 -Hartree energ DENC = -20528.65207513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28623016 PAW double counting = 18944.37526329 -18799.92599915 entropy T*S EENTRO = 0.03762031 eigenvalues EBANDS = -2133.08189845 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44816671 eV energy without entropy = -383.48578702 energy(sigma->0) = -383.46070681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7768804E-05 (-0.2995926E-07) number of electron 183.9999973 magnetization augmentation part 6.1526533 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.27098666 -Hartree energ DENC = -20528.65311659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28622350 PAW double counting = 18944.41146876 -18799.96221144 entropy T*S EENTRO = 0.03761934 eigenvalues EBANDS = -2133.08085030 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44817447 eV energy without entropy = -383.48579381 energy(sigma->0) = -383.46071425 -------------------------------------------------------------------------------------------------------- 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 -57.5529 2 -57.3840 3 -57.9563 4 -57.6785 5 -57.5707 6 -58.0387 7 -93.0183 8 -93.4968 9 -92.9877 10 -92.7168 11 -92.7054 12 -93.2114 13 -93.5892 14 -93.1794 15 -92.7337 16 -92.9747 17 -79.3304 18 -79.6407 19 -80.4122 20 -80.2287 21 -79.5335 22 -79.8993 23 -80.4980 24 -80.3078 25 -71.8785 26 -72.1480 27 -72.1609 28 -71.9591 29 -72.5713 30 -72.1947 31 -41.6774 32 -41.5827 33 -43.3692 34 -41.1924 35 -41.1463 36 -41.2494 37 -41.7489 38 -41.7852 39 -41.7150 40 -44.7301 41 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-.849E-04 0.462E-04 0.377E+02 -.220E+01 -.273E+02 -.400E+02 0.410E+01 0.275E+02 0.236E+01 -.193E+01 -.163E+00 0.575E-04 -.394E-04 -.270E-05 0.182E+02 0.569E+02 -.246E+02 -.192E+02 -.596E+02 0.250E+02 0.109E+01 0.283E+01 -.320E+00 0.536E-04 0.365E-04 -.689E-04 -.270E+02 -.600E+02 -.563E+02 0.285E+02 0.687E+02 0.586E+02 -.129E+01 -.752E+01 -.190E+01 -.178E-04 -.585E-04 -.443E-04 -.766E+02 0.584E+02 -.461E+02 0.834E+02 -.634E+02 0.480E+02 -.603E+01 0.447E+01 -.166E+01 -.471E-04 0.236E-04 -.736E-04 -.692E+02 0.117E+02 0.644E+02 0.738E+02 -.103E+02 -.688E+02 -.495E+01 -.148E+01 0.463E+01 -.191E-03 0.823E-05 0.189E-03 -.344E+02 0.838E+02 -.318E+02 0.363E+02 -.893E+02 0.360E+02 -.193E+01 0.549E+01 -.419E+01 -.862E-04 0.263E-03 -.123E-03 ----------------------------------------------------------------------------------------------- 0.392E+02 -.570E+02 -.316E+02 0.185E-12 -.483E-12 0.142E-13 -.392E+02 0.570E+02 0.316E+02 0.113E-02 -.594E-02 -.200E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.24523 10.56293 4.70682 -0.098661 0.012181 -0.014928 7.78627 7.94708 3.99227 -0.022398 0.003393 -0.017017 3.88473 9.14416 3.22872 -0.017166 -0.000651 -0.011289 19.60450 12.77072 7.47685 -0.018738 -0.098969 0.007978 16.71820 11.59618 7.55554 0.036944 -0.049056 0.006197 18.07912 15.50013 7.46565 0.022280 0.012201 -0.001541 7.85066 9.80972 4.07959 0.127165 0.018704 0.037776 4.83979 10.73337 3.49703 0.040038 -0.034828 0.011397 10.59435 10.81684 5.23164 0.052971 -0.158301 -0.061113 13.24953 9.50408 5.20156 -0.015587 -0.003607 0.118241 11.02554 8.45693 7.09659 0.011046 0.223177 -0.107313 18.41428 11.48413 6.78331 -0.075268 0.175787 -0.090651 19.51699 14.49880 6.79963 -0.049863 0.004474 -0.054125 19.30578 8.43008 6.71988 -0.137857 -0.209725 -0.408816 17.34496 6.41020 5.65917 -0.069274 -0.292683 -0.525812 17.20482 7.31160 8.59527 -0.526212 -0.278375 -1.010005 8.22108 10.43630 2.59495 -0.055678 0.044128 -0.031571 9.05282 10.23376 5.13507 -0.033872 0.005247 -0.015759 5.56877 11.25683 2.08250 -0.020040 0.019082 -0.017019 3.78428 11.95118 3.92133 -0.050752 0.024387 0.009934 18.27552 11.65724 5.14043 0.036748 -0.036643 0.069000 19.01521 9.99177 7.12635 0.005990 -0.003271 0.104361 19.40826 14.26881 5.14227 -0.048324 -0.091459 0.103923 20.93482 15.33856 7.04005 0.054693 0.195091 0.163786 11.63124 9.54835 5.85257 0.006608 -0.001555 -0.022403 10.14830 9.21497 8.37301 -0.164612 -0.031826 -0.058418 13.87258 11.11698 5.25739 0.033147 -0.050467 -0.028473 17.93469 7.38215 6.96453 0.173110 0.443928 1.006113 18.26063 7.69943 9.86982 -0.529379 -0.528268 -0.162889 18.37328 5.14215 5.07607 0.248447 0.186382 -0.269808 5.89383 9.99852 5.58800 0.009346 0.003994 -0.001839 6.48128 11.58215 5.06147 0.015032 -0.005046 -0.001906 7.46552 10.87661 2.14952 0.044052 -0.043076 0.015459 7.62434 7.48560 4.97659 -0.002635 -0.003638 0.031350 8.73444 7.56102 3.59012 0.018418 -0.012854 -0.002602 6.98221 7.61648 3.31765 -0.011529 -0.025591 -0.005826 3.09177 9.27655 2.47543 0.014799 -0.005092 0.015938 3.41177 8.79693 4.16146 0.002006 0.002428 -0.011881 4.54774 8.33884 2.87727 -0.003807 0.012868 0.002515 5.00844 11.72002 1.43901 0.018310 -0.009758 0.014354 2.92855 11.69587 4.29836 0.006649 0.007577 -0.004419 11.09758 11.22686 3.88823 -0.034724 -0.002867 0.043449 10.55601 11.98206 6.15794 -0.013327 0.039189 0.028491 13.99502 8.47447 6.00138 -0.027923 0.038048 -0.042395 13.30228 9.12109 3.75953 -0.008748 -0.001392 -0.020525 10.08692 7.48000 6.48762 -0.062564 -0.080914 -0.020357 12.21046 7.77978 7.67773 0.079359 -0.056620 0.047212 9.19693 9.53941 8.19954 0.092530 -0.038744 0.015610 10.61856 9.83352 9.02681 0.052588 0.050794 0.054516 14.61678 11.38548 4.61476 -0.020827 0.009078 0.024859 13.99250 11.57654 6.15779 0.026115 0.010904 -0.014496 19.47729 12.79696 8.57263 0.027057 0.027602 0.013712 20.63009 12.40555 7.29051 0.000214 0.000302 -0.003817 18.67295 12.48133 4.79029 0.004428 0.021237 0.016150 16.73249 11.43273 8.64314 0.013306 0.006863 0.006797 16.08475 10.81883 7.10392 -0.068052 -0.007176 0.017720 16.25339 12.57305 7.35735 -0.014819 0.024882 0.005481 18.05002 16.50968 7.02666 0.008527 -0.009370 -0.005440 18.14486 15.61205 8.55963 0.002458 0.001432 0.001613 17.11666 15.01576 7.24461 -0.003233 -0.018244 -0.012081 19.62181 15.01865 4.56899 0.031741 0.101049 -0.071338 20.93898 16.03695 7.71825 -0.003845 -0.152199 -0.151465 19.64199 8.32395 5.25873 0.021362 0.022208 0.128842 20.47691 8.01614 7.53415 0.056968 -0.039522 0.085990 16.09176 5.77476 6.15314 -0.035088 -0.001595 0.024467 17.09884 7.26992 4.45914 0.008332 -0.049964 0.083964 16.06134 8.27669 8.68343 0.125607 -0.034293 0.027281 16.69169 5.90986 8.75386 0.107942 0.137400 0.049736 18.43184 8.64700 10.10037 0.212624 1.185869 0.345787 19.04932 7.12516 10.07545 0.726118 -0.512067 0.233271 19.11757 5.36537 4.40309 -0.322264 -0.084660 0.289896 18.65663 4.37243 5.67765 -0.008007 -0.007514 0.016177 ----------------------------------------------------------------------------------- total drift: 0.017902 -0.066371 -0.001197 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4481744747 eV energy without entropy= -383.4857938105 energy(sigma->0) = -383.46071425 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.493 0.013 2.178 2 0.672 1.506 0.017 2.196 3 0.671 1.503 0.017 2.192 4 0.672 1.493 0.013 2.178 5 0.672 1.507 0.017 2.196 6 0.671 1.504 0.017 2.192 7 0.667 0.961 0.334 1.962 8 0.672 0.959 0.318 1.949 9 0.677 0.959 0.265 1.902 10 0.679 0.982 0.237 1.897 11 0.680 0.983 0.235 1.898 12 0.666 0.960 0.335 1.962 13 0.672 0.959 0.318 1.950 14 0.673 0.965 0.275 1.913 15 0.679 0.985 0.241 1.905 16 0.679 0.977 0.233 1.889 17 1.244 2.949 0.010 4.203 18 1.236 2.971 0.005 4.211 19 1.242 2.953 0.010 4.204 20 1.245 2.944 0.010 4.200 21 1.244 2.948 0.010 4.202 22 1.234 2.981 0.005 4.219 23 1.242 2.953 0.010 4.205 24 1.245 2.942 0.010 4.197 25 0.973 2.192 0.006 3.171 26 0.963 2.235 0.014 3.212 27 0.965 2.232 0.014 3.211 28 0.974 2.192 0.006 3.172 29 0.964 2.272 0.015 3.251 30 0.963 2.226 0.014 3.203 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 0.153 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 0.153 0.001 0.000 0.153 47 0.152 0.001 0.000 0.153 48 0.160 0.004 0.000 0.164 49 0.162 0.004 0.000 0.166 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 0.149 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 0.165 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 0.164 61 0.155 0.006 0.000 0.161 62 0.154 0.006 0.000 0.160 63 0.151 0.001 0.000 0.152 64 0.153 0.001 0.000 0.154 65 0.152 0.001 0.000 0.153 66 0.151 0.001 0.000 0.151 67 0.151 0.001 0.000 0.152 68 0.151 0.001 0.000 0.151 69 0.168 0.005 0.000 0.173 70 0.166 0.004 0.000 0.171 71 0.158 0.004 0.000 0.162 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.11 55.79 3.03 91.94 total amount of memory used by VASP MPI-rank0 563028. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7996. 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): 690.157 User time (sec): 618.071 System time (sec): 72.086 Elapsed time (sec): 692.188 Maximum memory used (kb): 1293080. Average memory used (kb): N/A Minor page faults: 380646 Major page faults: 0 Voluntary context switches: 12573