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 10:47:41 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 1.89 2 0.259 0.397 0.267- 35 1.10 34 1.10 36 1.10 7 1.87 3 0.130 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.654 0.639 0.498- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.558 0.580 0.505- 57 1.10 55 1.10 56 1.10 12 1.86 6 0.603 0.775 0.497- 60 1.10 58 1.10 59 1.10 13 1.88 7 0.262 0.490 0.272- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.162 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.353 0.541 0.349- 42 1.48 43 1.50 18 1.65 25 1.75 10 0.441 0.475 0.346- 44 1.49 45 1.49 27 1.73 25 1.74 11 0.368 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.75 12 0.614 0.575 0.453- 22 1.65 21 1.66 5 1.86 4 1.88 13 0.651 0.725 0.453- 24 1.67 23 1.68 4 1.86 6 1.88 14 0.644 0.422 0.448- 64 1.49 63 1.49 22 1.65 28 1.74 15 0.578 0.320 0.376- 66 1.48 65 1.49 30 1.74 28 1.76 16 0.573 0.365 0.571- 68 1.49 67 1.50 29 1.71 28 1.76 17 0.274 0.520 0.172- 33 0.98 7 1.65 18 0.302 0.512 0.342- 9 1.65 7 1.65 19 0.186 0.563 0.139- 40 0.97 8 1.68 20 0.126 0.598 0.262- 41 0.97 8 1.67 21 0.608 0.583 0.344- 54 0.98 12 1.66 22 0.634 0.500 0.475- 14 1.65 12 1.65 23 0.648 0.713 0.343- 61 0.97 13 1.68 24 0.698 0.768 0.469- 62 0.97 13 1.67 25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.75 26 0.338 0.460 0.559- 49 1.02 48 1.02 11 1.73 27 0.461 0.556 0.348- 51 1.02 50 1.02 10 1.73 28 0.598 0.370 0.465- 14 1.74 16 1.76 15 1.76 29 0.608 0.385 0.657- 69 1.05 70 1.06 16 1.71 30 0.612 0.257 0.338- 72 1.01 71 1.01 15 1.74 31 0.197 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 0.240- 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 0.151 0.417 0.192- 3 1.10 40 0.167 0.586 0.096- 19 0.97 41 0.098 0.584 0.287- 20 0.97 42 0.370 0.562 0.260- 9 1.48 43 0.352 0.599 0.411- 9 1.50 44 0.466 0.424 0.399- 10 1.49 45 0.443 0.455 0.250- 10 1.49 46 0.336 0.374 0.432- 11 1.49 47 0.407 0.389 0.512- 11 1.49 48 0.307 0.477 0.546- 26 1.02 49 0.354 0.492 0.602- 26 1.02 50 0.487 0.568 0.307- 27 1.02 51 0.465 0.579 0.408- 27 1.02 52 0.649 0.640 0.571- 4 1.10 53 0.688 0.621 0.486- 4 1.11 54 0.622 0.624 0.319- 21 0.98 55 0.558 0.572 0.578- 5 1.10 56 0.537 0.540 0.475- 5 1.10 57 0.542 0.628 0.491- 5 1.10 58 0.602 0.826 0.468- 6 1.10 59 0.605 0.781 0.570- 6 1.10 60 0.570 0.751 0.483- 6 1.10 61 0.654 0.751 0.304- 23 0.97 62 0.698 0.802 0.515- 24 0.97 63 0.655 0.416 0.351- 14 1.49 64 0.683 0.401 0.503- 14 1.49 65 0.536 0.289 0.411- 15 1.49 66 0.570 0.364 0.298- 15 1.48 67 0.535 0.413 0.580- 16 1.50 68 0.556 0.295 0.584- 16 1.49 69 0.614 0.435 0.674- 29 1.05 70 0.636 0.355 0.672- 29 1.06 71 0.637 0.268 0.293- 30 1.01 72 0.621 0.219 0.377- 30 1.01 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) 0.208292590 0.528099120 0.313581170 0.259485550 0.397106130 0.266609750 0.129569100 0.457273300 0.215286030 0.653906170 0.638746070 0.498270940 0.557956890 0.579776130 0.505330620 0.602583450 0.775160330 0.497299830 0.261975960 0.490292510 0.271978130 0.161522230 0.536587340 0.233197540 0.353344750 0.540700720 0.348916040 0.441411110 0.474892960 0.346206760 0.367666640 0.423264820 0.472792470 0.614105810 0.574759790 0.452735260 0.650693310 0.725193860 0.453024370 0.643530840 0.421587030 0.447667350 0.578033730 0.320437430 0.376329100 0.572799180 0.365065340 0.571044310 0.273890760 0.520461010 0.172234960 0.302034280 0.511939520 0.342000030 0.185714280 0.562917560 0.138849870 0.126418420 0.597556010 0.262197660 0.608401130 0.583321200 0.343545890 0.634361710 0.500052570 0.475285540 0.647520220 0.713294920 0.342627410 0.697917350 0.767529670 0.469334020 0.387798770 0.477619190 0.390298200 0.338194900 0.460387160 0.558613240 0.461372430 0.555845370 0.348221120 0.597923230 0.369615420 0.465386910 0.607945280 0.384755880 0.656576780 0.612257680 0.256766920 0.337588860 0.196626670 0.500141140 0.372589250 0.216240140 0.579028050 0.337203220 0.248974050 0.543723600 0.143280720 0.253983780 0.373803880 0.332164770 0.291082570 0.377782910 0.239686080 0.232667490 0.380813070 0.221379540 0.103213140 0.464073090 0.165085070 0.113689890 0.440108370 0.277387910 0.151435010 0.416751880 0.191900530 0.166931070 0.586105110 0.096199590 0.097859380 0.584402360 0.286782900 0.370109060 0.561637140 0.260120500 0.351849830 0.599096880 0.411073510 0.466401840 0.424138520 0.398993310 0.443157100 0.455009750 0.250275100 0.336262230 0.373736180 0.432494210 0.407220510 0.388687650 0.512007660 0.306598370 0.476776240 0.546479500 0.353746830 0.491822630 0.601727090 0.487166820 0.568496490 0.307451550 0.464803490 0.578955820 0.408302640 0.649335620 0.639983580 0.571240880 0.688234540 0.621019130 0.485824070 0.622127010 0.623738820 0.319260550 0.558334960 0.572468040 0.578099770 0.537417060 0.540001160 0.475458290 0.541990680 0.628128380 0.491052560 0.601553630 0.825715970 0.468307220 0.604857250 0.780813160 0.570235940 0.570422350 0.750963160 0.482960120 0.654096980 0.750956080 0.304199830 0.697886420 0.802266470 0.514631170 0.654559310 0.416304270 0.350891360 0.682615210 0.401011720 0.502649420 0.536240360 0.289212380 0.410622600 0.569857270 0.363710310 0.297786030 0.534981350 0.413464150 0.579841110 0.556439580 0.295199140 0.584019790 0.614112330 0.434587360 0.673960920 0.635959400 0.354804210 0.672478160 0.636607290 0.268290610 0.293369720 0.621402400 0.218568510 0.377303750 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) 0.20829259 0.52809912 0.31358117 0.25948555 0.39710613 0.26660975 0.12956910 0.45727330 0.21528603 0.65390617 0.63874607 0.49827094 0.55795689 0.57977613 0.50533062 0.60258345 0.77516033 0.49729983 0.26197596 0.49029251 0.27197813 0.16152223 0.53658734 0.23319754 0.35334475 0.54070072 0.34891604 0.44141111 0.47489296 0.34620676 0.36766664 0.42326482 0.47279247 0.61410581 0.57475979 0.45273526 0.65069331 0.72519386 0.45302437 0.64353084 0.42158703 0.44766735 0.57803373 0.32043743 0.37632910 0.57279918 0.36506534 0.57104431 0.27389076 0.52046101 0.17223496 0.30203428 0.51193952 0.34200003 0.18571428 0.56291756 0.13884987 0.12641842 0.59755601 0.26219766 0.60840113 0.58332120 0.34354589 0.63436171 0.50005257 0.47528554 0.64752022 0.71329492 0.34262741 0.69791735 0.76752967 0.46933402 0.38779877 0.47761919 0.39029820 0.33819490 0.46038716 0.55861324 0.46137243 0.55584537 0.34822112 0.59792323 0.36961542 0.46538691 0.60794528 0.38475588 0.65657678 0.61225768 0.25676692 0.33758886 0.19662667 0.50014114 0.37258925 0.21624014 0.57902805 0.33720322 0.24897405 0.54372360 0.14328072 0.25398378 0.37380388 0.33216477 0.29108257 0.37778291 0.23968608 0.23266749 0.38081307 0.22137954 0.10321314 0.46407309 0.16508507 0.11368989 0.44010837 0.27738791 0.15143501 0.41675188 0.19190053 0.16693107 0.58610511 0.09619959 0.09785938 0.58440236 0.28678290 0.37010906 0.56163714 0.26012050 0.35184983 0.59909688 0.41107351 0.46640184 0.42413852 0.39899331 0.44315710 0.45500975 0.25027510 0.33626223 0.37373618 0.43249421 0.40722051 0.38868765 0.51200766 0.30659837 0.47677624 0.54647950 0.35374683 0.49182263 0.60172709 0.48716682 0.56849649 0.30745155 0.46480349 0.57895582 0.40830264 0.64933562 0.63998358 0.57124088 0.68823454 0.62101913 0.48582407 0.62212701 0.62373882 0.31926055 0.55833496 0.57246804 0.57809977 0.53741706 0.54000116 0.47545829 0.54199068 0.62812838 0.49105256 0.60155363 0.82571597 0.46830722 0.60485725 0.78081316 0.57023594 0.57042235 0.75096316 0.48296012 0.65409698 0.75095608 0.30419983 0.69788642 0.80226647 0.51463117 0.65455931 0.41630427 0.35089136 0.68261521 0.40101172 0.50264942 0.53624036 0.28921238 0.41062260 0.56985727 0.36371031 0.29778603 0.53498135 0.41346415 0.57984111 0.55643958 0.29519914 0.58401979 0.61411233 0.43458736 0.67396092 0.63595940 0.35480421 0.67247816 0.63660729 0.26829061 0.29336972 0.62140240 0.21856851 0.37730375 position of ions in cartesian coordinates (Angst): 6.24877770 10.56198240 4.70371755 7.78456650 7.94212260 3.99914625 3.88707300 9.14546600 3.22929045 19.61718510 12.77492140 7.47406410 16.73870670 11.59552260 7.57995930 18.07750350 15.50320660 7.45949745 7.85927880 9.80585020 4.07967195 4.84566690 10.73174680 3.49796310 10.60034250 10.81401440 5.23374060 13.24233330 9.49785920 5.19310140 11.02999920 8.46529640 7.09188705 18.42317430 11.49519580 6.79102890 19.52079930 14.50387720 6.79536555 19.30592520 8.43174060 6.71501025 17.34101190 6.40874860 5.64493650 17.18397540 7.30130680 8.56566465 8.21672280 10.40922020 2.58352440 9.06102840 10.23879040 5.13000045 5.57142840 11.25835120 2.08274805 3.79255260 11.95112020 3.93296490 18.25203390 11.66642400 5.15318835 19.03085130 10.00105140 7.12928310 19.42560660 14.26589840 5.13941115 20.93752050 15.35059340 7.04001030 11.63396310 9.55238380 5.85447300 10.14584700 9.20774320 8.37919860 13.84117290 11.11690740 5.22331680 17.93769690 7.39230840 6.98080365 18.23835840 7.69511760 9.84865170 18.36773040 5.13533840 5.06383290 5.89880010 10.00282280 5.58883875 6.48720420 11.58056100 5.05804830 7.46922150 10.87447200 2.14921080 7.61951340 7.47607760 4.98247155 8.73247710 7.55565820 3.59529120 6.98002470 7.61626140 3.32069310 3.09639420 9.28146180 2.47627605 3.41069670 8.80216740 4.16081865 4.54305030 8.33503760 2.87850795 5.00793210 11.72210220 1.44299385 2.93578140 11.68804720 4.30174350 11.10327180 11.23274280 3.90180750 10.55549490 11.98193760 6.16610265 13.99205520 8.48277040 5.98489965 13.29471300 9.10019500 3.75412650 10.08786690 7.47472360 6.48741315 12.21661530 7.77375300 7.68011490 9.19795110 9.53552480 8.19719250 10.61240490 9.83645260 9.02590635 14.61500460 11.36992980 4.61177325 13.94410470 11.57911640 6.12453960 19.48006860 12.79967160 8.56861320 20.64703620 12.42038260 7.28736105 18.66381030 12.47477640 4.78890825 16.75004880 11.44936080 8.67149655 16.12251180 10.80002320 7.13187435 16.25972040 12.56256760 7.36578840 18.04660890 16.51431940 7.02460830 18.14571750 15.61626320 8.55353910 17.11267050 15.01926320 7.24440180 19.62290940 15.01912160 4.56299745 20.93659260 16.04532940 7.71946755 19.63677930 8.32608540 5.26337040 20.47845630 8.02023440 7.53974130 16.08721080 5.78424760 6.15933900 17.09571810 7.27420620 4.46679045 16.04944050 8.26928300 8.69761665 16.69318740 5.90398280 8.76029685 18.42336990 8.69174720 10.10941380 19.07878200 7.09608420 10.08717240 19.09821870 5.36581220 4.40054580 18.64207200 4.37137020 5.65955625 -------------------------------------------------------------------------------------------------------- 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 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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 2382 Maximum index for augmentation-charges 1424 (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) : 0.1447026E+04 (-0.4419156E+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 = 14160.05504696 -Hartree energ DENC = -19680.02046026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72519424 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00565413 eigenvalues EBANDS = -1102.57788436 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.02619464 eV energy without entropy = 1447.03184876 energy(sigma->0) = 1447.02807935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223266E+04 (-0.1147152E+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 = 14160.05504696 -Hartree energ DENC = -19680.02046026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72519424 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05380118 eigenvalues EBANDS = -2325.90360423 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 223.75993009 eV energy without entropy = 223.70612890 energy(sigma->0) = 223.74199636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5863492E+03 (-0.5831930E+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 = 14160.05504696 -Hartree energ DENC = -19680.02046026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72519424 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03793808 eigenvalues EBANDS = -2912.23694950 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.58927829 eV energy without entropy = -362.62721638 energy(sigma->0) = -362.60192432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7063673E+02 (-0.7038560E+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 = 14160.05504696 -Hartree energ DENC = -19680.02046026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72519424 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03832524 eigenvalues EBANDS = -2982.87406870 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.22601033 eV energy without entropy = -433.26433557 energy(sigma->0) = -433.23878541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1595401E+01 (-0.1592793E+01) number of electron 183.9999885 magnetization augmentation part 8.2741435 magnetization Broyden mixing: rms(total) = 0.42574E+01 rms(broyden)= 0.42549E+01 rms(prec ) = 0.44173E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14160.05504696 -Hartree energ DENC = -19680.02046026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72519424 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03863942 eigenvalues EBANDS = -2984.46978423 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.82141168 eV energy without entropy = -434.86005110 energy(sigma->0) = -434.83429149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4582904E+02 (-0.1478009E+02) number of electron 183.9999907 magnetization augmentation part 6.3793602 magnetization Broyden mixing: rms(total) = 0.20796E+01 rms(broyden)= 0.20788E+01 rms(prec ) = 0.21180E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1500 1.1500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14160.05504696 -Hartree energ DENC = -20108.31270514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.99674822 PAW double counting = 10124.29476039 -9978.79494381 entropy T*S EENTRO = 0.05539500 eigenvalues EBANDS = -2530.52838203 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.99237483 eV energy without entropy = -389.04776982 energy(sigma->0) = -389.01083982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3456914E+01 (-0.1344590E+01) number of electron 183.9999908 magnetization augmentation part 6.0915264 magnetization Broyden mixing: rms(total) = 0.10394E+01 rms(broyden)= 0.10392E+01 rms(prec ) = 0.10648E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2847 1.2847 1.2847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14160.05504696 -Hartree energ DENC = -20250.57179962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.16213212 PAW double counting = 15016.27138090 -14871.48417216 entropy T*S EENTRO = 0.03231923 eigenvalues EBANDS = -2392.24207403 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.53546100 eV energy without entropy = -385.56778023 energy(sigma->0) = -385.54623408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1463352E+01 (-0.2429111E+00) number of electron 183.9999908 magnetization augmentation part 6.1857192 magnetization Broyden mixing: rms(total) = 0.43700E+00 rms(broyden)= 0.43691E+00 rms(prec ) = 0.45676E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4597 2.2413 1.0689 1.0689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14160.05504696 -Hartree energ DENC = -20323.85099156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.15422869 PAW double counting = 17222.24019123 -17077.66250144 entropy T*S EENTRO = 0.04175177 eigenvalues EBANDS = -2321.29153989 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.07210865 eV energy without entropy = -384.11386042 energy(sigma->0) = -384.08602591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.5322173E+00 (-0.1871178E+00) number of electron 183.9999908 magnetization augmentation part 6.1606264 magnetization Broyden mixing: rms(total) = 0.14315E+00 rms(broyden)= 0.14299E+00 rms(prec ) = 0.16145E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2997 2.2913 1.0791 0.9142 0.9142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14160.05504696 -Hartree energ DENC = -20404.50776287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.24872716 PAW double counting = 18872.66898503 -18728.38764211 entropy T*S EENTRO = 0.02646360 eigenvalues EBANDS = -2243.88541469 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53989133 eV energy without entropy = -383.56635493 energy(sigma->0) = -383.54871253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.9750978E-01 (-0.1793054E-01) number of electron 183.9999907 magnetization augmentation part 6.1509151 magnetization Broyden mixing: rms(total) = 0.93626E-01 rms(broyden)= 0.93583E-01 rms(prec ) = 0.11039E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2715 2.2845 1.2026 0.9456 0.9623 0.9623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14160.05504696 -Hartree energ DENC = -20422.45950298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.76435544 PAW double counting = 18980.02670217 -18835.72505933 entropy T*S EENTRO = 0.04460300 eigenvalues EBANDS = -2226.39023240 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44238155 eV energy without entropy = -383.48698455 energy(sigma->0) = -383.45724922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3649509E-01 (-0.9803013E-02) number of electron 183.9999908 magnetization augmentation part 6.1487874 magnetization Broyden mixing: rms(total) = 0.64218E-01 rms(broyden)= 0.64118E-01 rms(prec ) = 0.79823E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2314 2.2233 1.5085 1.0183 1.0183 0.8100 0.8100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14160.05504696 -Hartree energ DENC = -20437.20775352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.05058895 PAW double counting = 18999.69471772 -18855.34446712 entropy T*S EENTRO = 0.04954748 eigenvalues EBANDS = -2211.94527253 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40588646 eV energy without entropy = -383.45543394 energy(sigma->0) = -383.42240229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1542883E-01 (-0.2379895E-02) number of electron 183.9999907 magnetization augmentation part 6.1451631 magnetization Broyden mixing: rms(total) = 0.58412E-01 rms(broyden)= 0.58264E-01 rms(prec ) = 0.72286E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1737 2.2253 1.5925 1.0184 1.0184 0.9617 0.9617 0.4380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14160.05504696 -Hartree energ DENC = -20450.29708483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.28639827 PAW double counting = 18991.98073542 -18847.59429696 entropy T*S EENTRO = 0.05202293 eigenvalues EBANDS = -2199.11498503 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39045763 eV energy without entropy = -383.44248056 energy(sigma->0) = -383.40779861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.8480692E-02 (-0.7115568E-02) number of electron 183.9999908 magnetization augmentation part 6.1413921 magnetization Broyden mixing: rms(total) = 0.66521E-01 rms(broyden)= 0.66369E-01 rms(prec ) = 0.79550E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1361 2.1986 2.1986 1.0864 1.0864 0.7677 0.7677 0.5980 0.3851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14160.05504696 -Hartree energ DENC = -20460.20987534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46385939 PAW double counting = 18991.18777538 -18846.78123807 entropy T*S EENTRO = 0.05152545 eigenvalues EBANDS = -2189.39077630 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38197694 eV energy without entropy = -383.43350239 energy(sigma->0) = -383.39915209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.5270816E-02 (-0.1397889E-01) number of electron 183.9999908 magnetization augmentation part 6.1447720 magnetization Broyden mixing: rms(total) = 0.59873E-01 rms(broyden)= 0.59594E-01 rms(prec ) = 0.70287E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1571 2.4604 2.4604 1.0714 1.0714 0.9781 0.9781 0.5698 0.5698 0.2541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14160.05504696 -Hartree energ DENC = -20470.00226467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.59381622 PAW double counting = 18971.52590753 -18827.08883864 entropy T*S EENTRO = 0.05285288 eigenvalues EBANDS = -2179.75493201 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37670613 eV energy without entropy = -383.42955900 energy(sigma->0) = -383.39432375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1736640E-02 (-0.5669592E-02) number of electron 183.9999907 magnetization augmentation part 6.1416453 magnetization Broyden mixing: rms(total) = 0.54878E-01 rms(broyden)= 0.54747E-01 rms(prec ) = 0.63025E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1385 2.6852 2.6852 1.1150 1.1150 0.9796 0.8646 0.8646 0.3611 0.3611 0.3538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14160.05504696 -Hartree energ DENC = -20481.23279489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.75568811 PAW double counting = 18956.92968895 -18812.47130270 entropy T*S EENTRO = 0.05145007 eigenvalues EBANDS = -2168.70445158 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37496949 eV energy without entropy = -383.42641955 energy(sigma->0) = -383.39211951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2329097E-02 (-0.4997502E-03) number of electron 183.9999908 magnetization augmentation part 6.1418050 magnetization Broyden mixing: rms(total) = 0.31972E-01 rms(broyden)= 0.31856E-01 rms(prec ) = 0.38053E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1561 3.2657 2.5218 0.9520 0.9520 1.1121 1.1121 1.0198 0.5734 0.5734 0.3176 0.3176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14160.05504696 -Hartree energ DENC = -20490.00560744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.87568525 PAW double counting = 18947.63240348 -18803.15978920 entropy T*S EENTRO = 0.05055751 eigenvalues EBANDS = -2160.06264254 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37264039 eV energy without entropy = -383.42319790 energy(sigma->0) = -383.38949289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6306943E-02 (-0.5004365E-03) number of electron 183.9999908 magnetization augmentation part 6.1402312 magnetization Broyden mixing: rms(total) = 0.14650E-01 rms(broyden)= 0.14590E-01 rms(prec ) = 0.19258E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2285 3.8485 2.4825 1.3323 1.3323 1.0214 1.0214 1.0658 0.7162 0.7162 0.5512 0.3270 0.3270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14160.05504696 -Hartree energ DENC = -20498.76306557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96739396 PAW double counting = 18934.27476265 -18789.79461969 entropy T*S EENTRO = 0.04960213 eigenvalues EBANDS = -2151.40977337 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37894733 eV energy without entropy = -383.42854946 energy(sigma->0) = -383.39548137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1268969E-01 (-0.3151765E-03) number of electron 183.9999908 magnetization augmentation part 6.1390439 magnetization Broyden mixing: rms(total) = 0.70876E-02 rms(broyden)= 0.70522E-02 rms(prec ) = 0.10067E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3292 4.6561 2.4235 2.4235 1.0026 1.0026 1.0738 1.0418 1.0418 0.7068 0.7068 0.5484 0.3257 0.3257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14160.05504696 -Hartree energ DENC = -20507.89161953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03054795 PAW double counting = 18921.34490235 -18776.86203882 entropy T*S EENTRO = 0.04937371 eigenvalues EBANDS = -2142.35955524 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39163702 eV energy without entropy = -383.44101074 energy(sigma->0) = -383.40809493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1047625E-01 (-0.2357880E-03) number of electron 183.9999908 magnetization augmentation part 6.1385196 magnetization Broyden mixing: rms(total) = 0.15376E-01 rms(broyden)= 0.15349E-01 rms(prec ) = 0.17291E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3765 5.2649 2.5240 2.5240 1.0868 1.0868 1.1731 1.1115 1.1115 0.7645 0.7645 0.6040 0.6040 0.3259 0.3259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14160.05504696 -Hartree energ DENC = -20513.36699661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05436486 PAW double counting = 18917.82866697 -18773.34642451 entropy T*S EENTRO = 0.04930142 eigenvalues EBANDS = -2136.91777795 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40211327 eV energy without entropy = -383.45141469 energy(sigma->0) = -383.41854707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7266564E-02 (-0.8142716E-04) number of electron 183.9999908 magnetization augmentation part 6.1387866 magnetization Broyden mixing: rms(total) = 0.78035E-02 rms(broyden)= 0.77902E-02 rms(prec ) = 0.87200E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4049 5.3950 2.5249 2.5249 1.9624 1.1640 1.1640 0.9035 0.9035 0.9320 0.9320 0.7199 0.7199 0.5756 0.3259 0.3259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14160.05504696 -Hartree energ DENC = -20515.44550819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05141380 PAW double counting = 18920.91704662 -18776.43320982 entropy T*S EENTRO = 0.04941709 eigenvalues EBANDS = -2134.84529190 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40937983 eV energy without entropy = -383.45879692 energy(sigma->0) = -383.42585220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5766223E-02 (-0.3732607E-04) number of electron 183.9999908 magnetization augmentation part 6.1390722 magnetization Broyden mixing: rms(total) = 0.27587E-02 rms(broyden)= 0.27203E-02 rms(prec ) = 0.34327E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4642 6.3892 3.0877 2.3752 1.9153 1.2121 1.2121 1.0276 1.0276 0.8418 0.8418 0.7439 0.7439 0.7768 0.5796 0.3259 0.3259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14160.05504696 -Hartree energ DENC = -20516.33961917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04372869 PAW double counting = 18925.86102732 -18781.37589068 entropy T*S EENTRO = 0.04942327 eigenvalues EBANDS = -2133.95056805 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41514605 eV energy without entropy = -383.46456933 energy(sigma->0) = -383.43162048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3118972E-02 (-0.1531548E-04) number of electron 183.9999908 magnetization augmentation part 6.1390256 magnetization Broyden mixing: rms(total) = 0.25357E-02 rms(broyden)= 0.25294E-02 rms(prec ) = 0.29990E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4782 6.9361 3.1036 2.2616 1.6847 1.6847 1.1742 1.0881 1.0881 0.8960 0.8960 0.8160 0.8160 0.7277 0.7277 0.5777 0.3259 0.3259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14160.05504696 -Hartree energ DENC = -20517.18538403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04154023 PAW double counting = 18927.16128616 -18782.67596587 entropy T*S EENTRO = 0.04953320 eigenvalues EBANDS = -2133.10602728 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41826503 eV energy without entropy = -383.46779823 energy(sigma->0) = -383.43477609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1670105E-02 (-0.6951217E-05) number of electron 183.9999908 magnetization augmentation part 6.1389641 magnetization Broyden mixing: rms(total) = 0.23294E-02 rms(broyden)= 0.23259E-02 rms(prec ) = 0.27118E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5032 7.2456 3.3985 2.1992 1.9007 1.9007 1.1998 1.0985 1.0985 0.9048 0.9048 0.9683 0.7952 0.7952 0.7117 0.7117 0.5726 0.3259 0.3259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14160.05504696 -Hartree energ DENC = -20517.50551479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04034740 PAW double counting = 18926.53819616 -18782.05247304 entropy T*S EENTRO = 0.04948025 eigenvalues EBANDS = -2132.78672366 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41993513 eV energy without entropy = -383.46941538 energy(sigma->0) = -383.43642855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.2105396E-02 (-0.8127848E-05) number of electron 183.9999908 magnetization augmentation part 6.1388801 magnetization Broyden mixing: rms(total) = 0.11707E-02 rms(broyden)= 0.11695E-02 rms(prec ) = 0.14096E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5747 7.7062 4.0298 2.3568 2.3568 1.8871 1.3087 1.0933 1.0933 0.9268 0.9268 0.9900 0.9900 0.7846 0.7846 0.7292 0.7292 0.5743 0.3259 0.3259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14160.05504696 -Hartree energ DENC = -20517.68135937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03687847 PAW double counting = 18928.26459935 -18783.77926069 entropy T*S EENTRO = 0.04946065 eigenvalues EBANDS = -2132.60911149 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42204053 eV energy without entropy = -383.47150118 energy(sigma->0) = -383.43852741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1320038E-02 (-0.7504603E-05) number of electron 183.9999908 magnetization augmentation part 6.1388147 magnetization Broyden mixing: rms(total) = 0.73864E-03 rms(broyden)= 0.73368E-03 rms(prec ) = 0.87414E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6135 8.0315 4.5978 2.5564 2.5564 1.6096 1.6096 1.0653 1.0653 0.9233 0.9233 1.0537 0.9797 0.9797 0.8229 0.8229 0.7234 0.7234 0.5742 0.3259 0.3259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14160.05504696 -Hartree energ DENC = -20517.80109853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03499474 PAW double counting = 18928.81878420 -18784.33355514 entropy T*S EENTRO = 0.04942266 eigenvalues EBANDS = -2132.48866105 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42336056 eV energy without entropy = -383.47278322 energy(sigma->0) = -383.43983478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4537913E-03 (-0.1367424E-05) number of electron 183.9999908 magnetization augmentation part 6.1388273 magnetization Broyden mixing: rms(total) = 0.73766E-03 rms(broyden)= 0.73548E-03 rms(prec ) = 0.83371E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5959 8.1462 4.7345 2.5921 2.5921 1.6145 1.6145 1.1132 1.1132 0.9508 0.9508 1.0031 1.0031 0.9911 0.8114 0.7786 0.7786 0.7509 0.7509 0.5735 0.3259 0.3259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14160.05504696 -Hartree energ DENC = -20517.82594250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03382301 PAW double counting = 18928.36853026 -18783.88326305 entropy T*S EENTRO = 0.04949007 eigenvalues EBANDS = -2132.46320470 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42381436 eV energy without entropy = -383.47330443 energy(sigma->0) = -383.44031105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1208742E-03 (-0.4392294E-06) number of electron 183.9999908 magnetization augmentation part 6.1388281 magnetization Broyden mixing: rms(total) = 0.40093E-03 rms(broyden)= 0.40043E-03 rms(prec ) = 0.47736E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6349 8.2868 5.1408 2.6095 2.6095 2.0244 2.0244 1.1182 1.1182 0.9183 0.9183 1.0584 1.0126 1.0126 0.9209 0.9209 0.7670 0.7670 0.7574 0.7574 0.5735 0.3259 0.3259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14160.05504696 -Hartree energ DENC = -20517.83871778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03368646 PAW double counting = 18928.22671675 -18783.74140432 entropy T*S EENTRO = 0.04946303 eigenvalues EBANDS = -2132.45043193 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42393523 eV energy without entropy = -383.47339826 energy(sigma->0) = -383.44042291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2013336E-03 (-0.6027321E-06) number of electron 183.9999908 magnetization augmentation part 6.1388152 magnetization Broyden mixing: rms(total) = 0.18119E-03 rms(broyden)= 0.17991E-03 rms(prec ) = 0.23042E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6678 8.5527 5.6624 2.9742 2.4870 2.1061 2.1061 1.1330 1.1330 1.1401 1.1401 0.9305 0.9305 1.0576 1.0576 0.3259 0.3259 0.8198 0.8198 0.7466 0.7466 0.7954 0.7954 0.5734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14160.05504696 -Hartree energ DENC = -20517.85994123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03367212 PAW double counting = 18927.95210344 -18783.46685171 entropy T*S EENTRO = 0.04945772 eigenvalues EBANDS = -2132.42932946 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42413656 eV energy without entropy = -383.47359428 energy(sigma->0) = -383.44062247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9673251E-04 (-0.3878296E-06) number of electron 183.9999908 magnetization augmentation part 6.1388119 magnetization Broyden mixing: rms(total) = 0.18629E-03 rms(broyden)= 0.18580E-03 rms(prec ) = 0.21458E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6824 8.5722 5.8840 3.3030 2.4537 2.3392 1.7205 1.7205 1.1585 1.1585 1.1444 1.1444 0.3259 0.3259 0.9137 0.9137 0.9258 0.9258 0.9134 0.9134 0.7714 0.7714 0.7520 0.7520 0.5735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14160.05504696 -Hartree energ DENC = -20517.87504099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03375789 PAW double counting = 18927.71879514 -18783.23358355 entropy T*S EENTRO = 0.04945606 eigenvalues EBANDS = -2132.41437041 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42423330 eV energy without entropy = -383.47368936 energy(sigma->0) = -383.44071865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4352279E-04 (-0.1727643E-06) number of electron 183.9999908 magnetization augmentation part 6.1388187 magnetization Broyden mixing: rms(total) = 0.15089E-03 rms(broyden)= 0.15073E-03 rms(prec ) = 0.16929E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7330 8.7410 6.1762 3.8639 2.4202 2.4202 2.1129 2.1129 1.1659 1.1659 0.3259 0.3259 1.1287 1.1287 0.9146 0.9146 1.0236 1.0236 1.0198 0.5735 0.8289 0.8289 0.7714 0.7714 0.7829 0.7829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14160.05504696 -Hartree energ DENC = -20517.88426532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03385080 PAW double counting = 18927.70856857 -18783.22336360 entropy T*S EENTRO = 0.04945393 eigenvalues EBANDS = -2132.40527377 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42427682 eV energy without entropy = -383.47373075 energy(sigma->0) = -383.44076146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.3138099E-04 (-0.1385431E-06) number of electron 183.9999908 magnetization augmentation part 6.1388239 magnetization Broyden mixing: rms(total) = 0.84407E-04 rms(broyden)= 0.84022E-04 rms(prec ) = 0.93275E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7363 8.7592 6.5297 4.1193 2.5658 2.5658 1.9376 1.9376 1.2094 1.2094 1.2208 1.2208 0.3259 0.3259 0.9028 0.9028 1.1184 0.9771 0.9771 0.5735 0.7825 0.7825 0.7562 0.7562 0.9010 0.9010 0.8843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14160.05504696 -Hartree energ DENC = -20517.89542975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03385256 PAW double counting = 18927.79766697 -18783.31246188 entropy T*S EENTRO = 0.04945366 eigenvalues EBANDS = -2132.39414232 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42430820 eV energy without entropy = -383.47376186 energy(sigma->0) = -383.44079275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6623661E-05 (-0.5092030E-07) number of electron 183.9999908 magnetization augmentation part 6.1388239 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14160.05504696 -Hartree energ DENC = -20517.89646286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03385016 PAW double counting = 18927.80045667 -18783.31525564 entropy T*S EENTRO = 0.04945463 eigenvalues EBANDS = -2132.39311034 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42431482 eV energy without entropy = -383.47376945 energy(sigma->0) = -383.44079970 -------------------------------------------------------------------------------------------------------- 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 -57.5599 2 -57.4060 3 -57.9624 4 -57.6610 5 -57.5549 6 -58.0429 7 -93.0550 8 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-.195E+01 0.570E+01 -.435E+01 -.142E-04 0.991E-04 -.372E-05 ----------------------------------------------------------------------------------------------- 0.382E+02 -.589E+02 -.339E+02 -.149E-12 0.426E-13 -.632E-12 -.382E+02 0.589E+02 0.339E+02 0.210E-02 -.108E-02 -.219E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.24878 10.56198 4.70372 0.042514 -0.004639 0.032290 7.78457 7.94212 3.99915 -0.002409 -0.009581 0.004427 3.88707 9.14547 3.22929 -0.009757 0.007514 -0.004410 19.61719 12.77492 7.47406 0.003252 0.024617 0.007752 16.73871 11.59552 7.57996 -0.058031 -0.032128 0.020031 18.07750 15.50321 7.45950 0.020670 -0.000977 0.008751 7.85928 9.80585 4.07967 -0.062283 -0.038313 0.026905 4.84567 10.73175 3.49796 -0.015282 0.017279 -0.001944 10.60034 10.81401 5.23374 -0.012099 0.124204 0.037382 13.24233 9.49786 5.19310 -0.008480 0.033265 -0.096348 11.03000 8.46530 7.09189 -0.035911 -0.132962 0.104239 18.42317 11.49520 6.79103 -0.004180 -0.049687 -0.004781 19.52080 14.50388 6.79537 0.015980 0.023105 -0.004926 19.30593 8.43174 6.71501 -0.036616 0.020842 0.087282 17.34101 6.40875 5.64494 0.099935 -0.104593 0.178284 17.18398 7.30131 8.56566 -0.154344 -0.016650 -0.095959 8.21672 10.40922 2.58352 -0.029306 0.099239 -0.036750 9.06103 10.23879 5.13000 -0.116388 -0.057301 -0.016352 5.57143 11.25835 2.08275 -0.013593 0.013328 0.000159 3.79255 11.95112 3.93296 -0.016902 -0.026508 -0.017575 18.25203 11.66642 5.15319 0.004626 -0.077085 0.015453 19.03085 10.00105 7.12928 -0.005844 -0.076658 -0.028634 19.42561 14.26590 5.13941 -0.062243 -0.042854 0.050107 20.93752 15.35059 7.04001 -0.021909 0.100744 0.092846 11.63396 9.55238 5.85447 -0.013084 -0.055992 -0.003028 10.14585 9.20774 8.37920 -0.078423 -0.033733 -0.154409 13.84117 11.11691 5.22332 0.104074 0.025716 0.058472 17.93770 7.39231 6.98080 -0.050075 -0.060325 -0.175576 18.23836 7.69512 9.84865 1.661666 0.290371 1.032841 18.36773 5.13534 5.06383 -0.371682 0.522852 -0.095953 5.89880 10.00282 5.58884 0.008974 -0.010815 -0.010337 6.48720 11.58056 5.05805 0.008272 0.013950 -0.009191 7.46922 10.87447 2.14921 0.051468 -0.067044 0.025189 7.61951 7.47608 4.98247 0.010895 0.026703 -0.012206 8.73248 7.55566 3.59529 0.004528 -0.030049 0.006062 6.98002 7.61626 3.32069 0.018699 -0.005265 0.020762 3.09639 9.28146 2.47628 -0.021105 0.001604 -0.015241 3.41070 8.80217 4.16082 -0.006372 -0.005888 0.011842 4.54305 8.33504 2.87851 0.020705 0.007814 0.000097 5.00793 11.72210 1.44299 0.012194 0.001292 -0.002551 2.93578 11.68805 4.30174 -0.014367 0.014763 0.002260 11.10327 11.23274 3.90181 0.008687 0.013793 -0.080495 10.55549 11.98194 6.16610 0.003465 -0.040559 -0.020896 13.99206 8.48277 5.98490 0.072284 -0.082379 0.081572 13.29471 9.10020 3.75413 -0.037325 -0.010961 -0.015733 10.08787 7.47472 6.48741 0.033178 0.043316 0.017551 12.21662 7.77375 7.68011 -0.048582 0.053784 -0.033236 9.19795 9.53552 8.19719 0.038114 -0.032088 0.008919 10.61240 9.83645 9.02591 0.074409 0.056716 0.070636 14.61500 11.36993 4.61177 0.017388 0.025374 -0.046380 13.94410 11.57912 6.12454 0.024843 0.038277 0.022968 19.48007 12.79967 8.56861 0.067319 0.031286 0.019526 20.64704 12.42038 7.28736 -0.036708 -0.015299 0.018057 18.66381 12.47478 4.78891 0.032964 0.087409 -0.011870 16.75005 11.44936 8.67150 0.032607 -0.013549 -0.060715 16.12251 10.80002 7.13187 -0.084924 0.035645 0.067299 16.25972 12.56257 7.36579 -0.033257 0.008364 0.004769 18.04661 16.51432 7.02461 0.008929 -0.011662 -0.024295 18.14572 15.61626 8.55354 0.011468 -0.008985 0.000104 17.11267 15.01926 7.24440 0.026364 -0.014359 -0.023407 19.62291 15.01912 4.56300 0.022332 0.062750 -0.038467 20.93659 16.04533 7.71947 -0.001262 -0.087907 -0.088493 19.63678 8.32609 5.26337 0.033828 -0.007800 -0.042342 20.47846 8.02023 7.53974 -0.000685 -0.032773 -0.023620 16.08721 5.78425 6.15934 0.010825 -0.000164 -0.033571 17.09572 7.27421 4.46679 -0.015058 0.056049 -0.108859 16.04944 8.26928 8.69762 0.033666 -0.041552 -0.087787 16.69319 5.90398 8.76030 0.019298 0.016991 -0.058479 18.42337 8.69175 10.10941 -0.202884 -1.135944 -0.313020 19.07878 7.09608 10.08717 -1.254966 0.920853 -0.388362 19.09822 5.36581 4.40055 0.147267 0.001253 -0.116961 18.64207 4.37137 5.65956 0.128648 -0.346033 0.268325 ----------------------------------------------------------------------------------- total drift: -0.009742 -0.049584 -0.006482 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4243148240 eV energy without entropy= -383.4737694542 energy(sigma->0) = -383.44079970 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.505 0.017 2.194 3 0.672 1.505 0.017 2.193 4 0.672 1.494 0.013 2.179 5 0.672 1.506 0.017 2.196 6 0.671 1.502 0.017 2.191 7 0.667 0.960 0.334 1.961 8 0.673 0.959 0.318 1.950 9 0.678 0.965 0.270 1.912 10 0.680 0.989 0.240 1.909 11 0.679 0.979 0.234 1.892 12 0.667 0.963 0.337 1.966 13 0.672 0.957 0.317 1.946 14 0.673 0.963 0.273 1.910 15 0.678 0.977 0.232 1.888 16 0.680 0.983 0.242 1.905 17 1.243 2.950 0.010 4.203 18 1.236 2.973 0.005 4.213 19 1.242 2.953 0.010 4.204 20 1.245 2.943 0.010 4.199 21 1.243 2.950 0.010 4.204 22 1.234 2.976 0.005 4.215 23 1.242 2.953 0.010 4.204 24 1.245 2.941 0.010 4.197 25 0.974 2.199 0.006 3.179 26 0.965 2.231 0.014 3.210 27 0.967 2.231 0.014 3.212 28 0.975 2.192 0.006 3.173 29 0.959 2.211 0.012 3.182 30 0.964 2.237 0.014 3.216 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 0.162 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.152 0.001 0.000 0.153 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.153 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.151 0.001 0.000 0.152 48 0.160 0.004 0.000 0.165 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 0.160 54 0.149 0.006 0.000 0.155 55 0.161 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.155 0.006 0.000 0.161 62 0.154 0.006 0.000 0.160 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.152 0.001 0.000 0.153 67 0.151 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.153 0.004 0.000 0.157 70 0.151 0.003 0.000 0.154 71 0.162 0.004 0.000 0.166 72 0.164 0.004 0.000 0.168 -------------------------------------------------- tot 33.09 55.75 3.03 91.88 total amount of memory used by VASP MPI-rank0 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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): 686.069 User time (sec): 617.855 System time (sec): 68.214 Elapsed time (sec): 688.121 Maximum memory used (kb): 1305132. Average memory used (kb): N/A Minor page faults: 373115 Major page faults: 0 Voluntary context switches: 12685