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 10:35:20 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 1.10 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 1.74 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 1.50 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 1.74 11 1.75 26 0.338 0.460 0.559- 49 1.01 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 0.656- 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 1.50 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 1.01 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 1.10 54 0.622 0.624 0.319- 21 0.98 55 0.558 0.573 0.578- 5 1.10 56 0.537 0.540 0.476- 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 0.673- 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) 0.208298120 0.528098430 0.313574340 0.259483250 0.397094530 0.266632720 0.129571890 0.457274870 0.215288310 0.653923610 0.638759920 0.498258430 0.558003680 0.579775880 0.505430850 0.602580620 0.775168490 0.497282310 0.261996580 0.490289500 0.271990840 0.161534670 0.536579920 0.233200670 0.353359820 0.540689370 0.348926680 0.441397560 0.474863620 0.346182300 0.367674970 0.423284400 0.472785410 0.614117620 0.574794600 0.452745290 0.650692990 0.725204100 0.453005410 0.643532520 0.421586020 0.447644710 0.578025130 0.320450430 0.376271780 0.572775950 0.365036300 0.570990700 0.273885060 0.520380680 0.172213900 0.302040380 0.511940020 0.341969050 0.185724340 0.562919340 0.138854470 0.126438530 0.597548630 0.262241700 0.608361660 0.583359340 0.343574780 0.634390450 0.500074820 0.475295540 0.647559430 0.713297180 0.342599580 0.697919010 0.767540960 0.469307560 0.387799420 0.477626280 0.390319100 0.338203010 0.460372600 0.558647450 0.461312100 0.555848460 0.348101620 0.597926360 0.369638940 0.465438210 0.607869980 0.384760170 0.656468310 0.612239220 0.256721420 0.337588700 0.196634880 0.500147030 0.372589510 0.216254980 0.579029490 0.337189040 0.248976020 0.543729020 0.143263450 0.253978480 0.373777340 0.332182680 0.291079840 0.377767600 0.239711400 0.232665760 0.380815300 0.221395160 0.103221030 0.464087510 0.165089380 0.113688900 0.440122550 0.277389340 0.151430020 0.416743300 0.191908410 0.166930340 0.586110520 0.096216730 0.097870710 0.584382520 0.286799720 0.370119540 0.561652410 0.260173340 0.351852620 0.599104970 0.411108340 0.466398540 0.424158680 0.398943790 0.443147840 0.454956100 0.250238050 0.336268130 0.373726430 0.432492170 0.407233270 0.388672210 0.512011780 0.306592690 0.476771180 0.546471720 0.353733430 0.491822660 0.601714140 0.487168840 0.568460700 0.307440110 0.464717630 0.578960850 0.408179720 0.649338660 0.639988510 0.571225100 0.688255220 0.621058180 0.485809610 0.622106920 0.623711120 0.319258500 0.558356370 0.572511570 0.578214870 0.537499360 0.539949820 0.475555420 0.542000470 0.628110280 0.491081930 0.601546210 0.825725350 0.468294740 0.604853910 0.780825760 0.570221570 0.570416650 0.750975860 0.482959360 0.654095390 0.750948470 0.304183940 0.697880210 0.802302550 0.514650210 0.654547940 0.416313670 0.350911830 0.682616470 0.401023640 0.502666640 0.536229060 0.289234240 0.410633910 0.569849450 0.363711970 0.297817200 0.534959790 0.413449770 0.579885340 0.556444210 0.295184550 0.584033630 0.614103070 0.434682060 0.673982570 0.636024080 0.354730560 0.672528370 0.636584040 0.268300870 0.293332330 0.621369200 0.218586220 0.377222290 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) 0.20829812 0.52809843 0.31357434 0.25948325 0.39709453 0.26663272 0.12957189 0.45727487 0.21528831 0.65392361 0.63875992 0.49825843 0.55800368 0.57977588 0.50543085 0.60258062 0.77516849 0.49728231 0.26199658 0.49028950 0.27199084 0.16153467 0.53657992 0.23320067 0.35335982 0.54068937 0.34892668 0.44139756 0.47486362 0.34618230 0.36767497 0.42328440 0.47278541 0.61411762 0.57479460 0.45274529 0.65069299 0.72520410 0.45300541 0.64353252 0.42158602 0.44764471 0.57802513 0.32045043 0.37627178 0.57277595 0.36503630 0.57099070 0.27388506 0.52038068 0.17221390 0.30204038 0.51194002 0.34196905 0.18572434 0.56291934 0.13885447 0.12643853 0.59754863 0.26224170 0.60836166 0.58335934 0.34357478 0.63439045 0.50007482 0.47529554 0.64755943 0.71329718 0.34259958 0.69791901 0.76754096 0.46930756 0.38779942 0.47762628 0.39031910 0.33820301 0.46037260 0.55864745 0.46131210 0.55584846 0.34810162 0.59792636 0.36963894 0.46543821 0.60786998 0.38476017 0.65646831 0.61223922 0.25672142 0.33758870 0.19663488 0.50014703 0.37258951 0.21625498 0.57902949 0.33718904 0.24897602 0.54372902 0.14326345 0.25397848 0.37377734 0.33218268 0.29107984 0.37776760 0.23971140 0.23266576 0.38081530 0.22139516 0.10322103 0.46408751 0.16508938 0.11368890 0.44012255 0.27738934 0.15143002 0.41674330 0.19190841 0.16693034 0.58611052 0.09621673 0.09787071 0.58438252 0.28679972 0.37011954 0.56165241 0.26017334 0.35185262 0.59910497 0.41110834 0.46639854 0.42415868 0.39894379 0.44314784 0.45495610 0.25023805 0.33626813 0.37372643 0.43249217 0.40723327 0.38867221 0.51201178 0.30659269 0.47677118 0.54647172 0.35373343 0.49182266 0.60171414 0.48716884 0.56846070 0.30744011 0.46471763 0.57896085 0.40817972 0.64933866 0.63998851 0.57122510 0.68825522 0.62105818 0.48580961 0.62210692 0.62371112 0.31925850 0.55835637 0.57251157 0.57821487 0.53749936 0.53994982 0.47555542 0.54200047 0.62811028 0.49108193 0.60154621 0.82572535 0.46829474 0.60485391 0.78082576 0.57022157 0.57041665 0.75097586 0.48295936 0.65409539 0.75094847 0.30418394 0.69788021 0.80230255 0.51465021 0.65454794 0.41631367 0.35091183 0.68261647 0.40102364 0.50266664 0.53622906 0.28923424 0.41063391 0.56984945 0.36371197 0.29781720 0.53495979 0.41344977 0.57988534 0.55644421 0.29518455 0.58403363 0.61410307 0.43468206 0.67398257 0.63602408 0.35473056 0.67252837 0.63658404 0.26830087 0.29333233 0.62136920 0.21858622 0.37722229 position of ions in cartesian coordinates (Angst): 6.24894360 10.56196860 4.70361510 7.78449750 7.94189060 3.99949080 3.88715670 9.14549740 3.22932465 19.61770830 12.77519840 7.47387645 16.74011040 11.59551760 7.58146275 18.07741860 15.50336980 7.45923465 7.85989740 9.80579000 4.07986260 4.84604010 10.73159840 3.49801005 10.60079460 10.81378740 5.23390020 13.24192680 9.49727240 5.19273450 11.03024910 8.46568800 7.09178115 18.42352860 11.49589200 6.79117935 19.52078970 14.50408200 6.79508115 19.30597560 8.43172040 6.71467065 17.34075390 6.40900860 5.64407670 17.18327850 7.30072600 8.56486050 8.21655180 10.40761360 2.58320850 9.06121140 10.23880040 5.12953575 5.57173020 11.25838680 2.08281705 3.79315590 11.95097260 3.93362550 18.25084980 11.66718680 5.15362170 19.03171350 10.00149640 7.12943310 19.42678290 14.26594360 5.13899370 20.93757030 15.35081920 7.03961340 11.63398260 9.55252560 5.85478650 10.14609030 9.20745200 8.37971175 13.83936300 11.11696920 5.22152430 17.93779080 7.39277880 6.98157315 18.23609940 7.69520340 9.84702465 18.36717660 5.13442840 5.06383050 5.89904640 10.00294060 5.58884265 6.48764940 11.58058980 5.05783560 7.46928060 10.87458040 2.14895175 7.61935440 7.47554680 4.98274020 8.73239520 7.55535200 3.59567100 6.97997280 7.61630600 3.32092740 3.09663090 9.28175020 2.47634070 3.41066700 8.80245100 4.16084010 4.54290060 8.33486600 2.87862615 5.00791020 11.72221040 1.44325095 2.93612130 11.68765040 4.30199580 11.10358620 11.23304820 3.90260010 10.55557860 11.98209940 6.16662510 13.99195620 8.48317360 5.98415685 13.29443520 9.09912200 3.75357075 10.08804390 7.47452860 6.48738255 12.21699810 7.77344420 7.68017670 9.19778070 9.53542360 8.19707580 10.61200290 9.83645320 9.02571210 14.61506520 11.36921400 4.61160165 13.94152890 11.57921700 6.12269580 19.48015980 12.79977020 8.56837650 20.64765660 12.42116360 7.28714415 18.66320760 12.47422240 4.78887750 16.75069110 11.45023140 8.67322305 16.12498080 10.79899640 7.13333130 16.26001410 12.56220560 7.36622895 18.04638630 16.51450700 7.02442110 18.14561730 15.61651520 8.55332355 17.11249950 15.01951720 7.24439040 19.62286170 15.01896940 4.56275910 20.93640630 16.04605100 7.71975315 19.63643820 8.32627340 5.26367745 20.47849410 8.02047280 7.53999960 16.08687180 5.78468480 6.15950865 17.09548350 7.27423940 4.46725800 16.04879370 8.26899540 8.69828010 16.69332630 5.90369100 8.76050445 18.42309210 8.69364120 10.10973855 19.08072240 7.09461120 10.08792555 19.09752120 5.36601740 4.39998495 18.64107600 4.37172440 5.65833435 -------------------------------------------------------------------------------------------------------- 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) : 0.1446893E+04 (-0.4419110E+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 = 14159.71085480 -Hartree energ DENC = -19679.84533901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71744275 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00575562 eigenvalues EBANDS = -1102.53422935 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1446.89292576 eV energy without entropy = 1446.89868138 energy(sigma->0) = 1446.89484430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223160E+04 (-0.1147033E+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 = 14159.71085480 -Hartree energ DENC = -19679.84533901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71744275 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05425045 eigenvalues EBANDS = -2325.75389445 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 223.73326672 eV energy without entropy = 223.67901627 energy(sigma->0) = 223.71518324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5863091E+03 (-0.5831620E+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 = 14159.71085480 -Hartree energ DENC = -19679.84533901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71744275 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03849917 eigenvalues EBANDS = -2912.04721710 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.57580721 eV energy without entropy = -362.61430638 energy(sigma->0) = -362.58864026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7062342E+02 (-0.7036847E+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 = 14159.71085480 -Hartree energ DENC = -19679.84533901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71744275 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03828764 eigenvalues EBANDS = -2982.67042860 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.19923024 eV energy without entropy = -433.23751788 energy(sigma->0) = -433.21199279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1595678E+01 (-0.1593046E+01) number of electron 183.9999884 magnetization augmentation part 8.2733218 magnetization Broyden mixing: rms(total) = 0.42572E+01 rms(broyden)= 0.42548E+01 rms(prec ) = 0.44172E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14159.71085480 -Hartree energ DENC = -19679.84533901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71744275 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03861180 eigenvalues EBANDS = -2984.26643076 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.79490824 eV energy without entropy = -434.83352004 energy(sigma->0) = -434.80777884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4582071E+02 (-0.1478149E+02) number of electron 183.9999906 magnetization augmentation part 6.3785434 magnetization Broyden mixing: rms(total) = 0.20803E+01 rms(broyden)= 0.20795E+01 rms(prec ) = 0.21186E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1499 1.1499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14159.71085480 -Hartree energ DENC = -20108.14638224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.98646575 PAW double counting = 10124.39190651 -9978.89203303 entropy T*S EENTRO = 0.05537008 eigenvalues EBANDS = -2530.32208226 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.97419480 eV energy without entropy = -389.02956488 energy(sigma->0) = -388.99265150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3454358E+01 (-0.1343664E+01) number of electron 183.9999908 magnetization augmentation part 6.0904940 magnetization Broyden mixing: rms(total) = 0.10394E+01 rms(broyden)= 0.10391E+01 rms(prec ) = 0.10647E+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 = 14159.71085480 -Hartree energ DENC = -20250.30521100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.14792295 PAW double counting = 15017.82830244 -14873.03943593 entropy T*S EENTRO = 0.03127205 eigenvalues EBANDS = -2392.13524744 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.51983654 eV energy without entropy = -385.55110859 energy(sigma->0) = -385.53026056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1463805E+01 (-0.2389347E+00) number of electron 183.9999907 magnetization augmentation part 6.1853574 magnetization Broyden mixing: rms(total) = 0.43642E+00 rms(broyden)= 0.43633E+00 rms(prec ) = 0.45618E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4608 2.2436 1.0694 1.0694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14159.71085480 -Hartree energ DENC = -20323.55141367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.13752143 PAW double counting = 17223.35687753 -17078.77748418 entropy T*S EENTRO = 0.04186092 eigenvalues EBANDS = -2321.21595436 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.05603194 eV energy without entropy = -384.09789285 energy(sigma->0) = -384.06998558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.5326032E+00 (-0.1873153E+00) number of electron 183.9999907 magnetization augmentation part 6.1592379 magnetization Broyden mixing: rms(total) = 0.14333E+00 rms(broyden)= 0.14317E+00 rms(prec ) = 0.16168E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2987 2.2921 1.0757 0.9136 0.9136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14159.71085480 -Hartree energ DENC = -20404.42910783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.24376489 PAW double counting = 18876.77566984 -18732.49475864 entropy T*S EENTRO = 0.02723598 eigenvalues EBANDS = -2243.59879335 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52342872 eV energy without entropy = -383.55066470 energy(sigma->0) = -383.53250738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.9624419E-01 (-0.1792714E-01) number of electron 183.9999907 magnetization augmentation part 6.1499587 magnetization Broyden mixing: rms(total) = 0.93939E-01 rms(broyden)= 0.93878E-01 rms(prec ) = 0.11061E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2532 2.2943 1.1765 0.9619 0.9166 0.9166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14159.71085480 -Hartree energ DENC = -20422.17544987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.74974520 PAW double counting = 18981.50891486 -18837.20638252 entropy T*S EENTRO = 0.04477243 eigenvalues EBANDS = -2226.30134503 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42718454 eV energy without entropy = -383.47195697 energy(sigma->0) = -383.44210868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3291973E-01 (-0.9573096E-02) number of electron 183.9999908 magnetization augmentation part 6.1460068 magnetization Broyden mixing: rms(total) = 0.71169E-01 rms(broyden)= 0.71085E-01 rms(prec ) = 0.88204E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1986 2.2180 1.4404 1.0625 1.0625 0.7042 0.7042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14159.71085480 -Hartree energ DENC = -20435.57157257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.01914893 PAW double counting = 19003.92753869 -18859.58252610 entropy T*S EENTRO = 0.04898191 eigenvalues EBANDS = -2213.18839606 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39426481 eV energy without entropy = -383.44324672 energy(sigma->0) = -383.41059211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7947444E-02 (-0.8314479E-02) number of electron 183.9999907 magnetization augmentation part 6.1483698 magnetization Broyden mixing: rms(total) = 0.91672E-01 rms(broyden)= 0.91478E-01 rms(prec ) = 0.10533E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1327 2.1536 1.7523 1.0490 1.0490 0.7917 0.7917 0.3414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14159.71085480 -Hartree energ DENC = -20448.01474452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.21396894 PAW double counting = 18988.40081575 -18844.01274482 entropy T*S EENTRO = 0.05402149 eigenvalues EBANDS = -2200.98019460 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38631737 eV energy without entropy = -383.44033886 energy(sigma->0) = -383.40432453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1695631E-01 (-0.1321362E-01) number of electron 183.9999906 magnetization augmentation part 6.1429377 magnetization Broyden mixing: rms(total) = 0.73053E-01 rms(broyden)= 0.72827E-01 rms(prec ) = 0.85939E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1002 2.1154 1.8661 1.1197 1.1197 0.8773 0.8773 0.4131 0.4131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14159.71085480 -Hartree energ DENC = -20456.59495016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.38147715 PAW double counting = 18988.02770302 -18843.62302041 entropy T*S EENTRO = 0.05395451 eigenvalues EBANDS = -2192.56708556 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36936106 eV energy without entropy = -383.42331557 energy(sigma->0) = -383.38734590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.8230906E-02 (-0.9435339E-02) number of electron 183.9999907 magnetization augmentation part 6.1422192 magnetization Broyden mixing: rms(total) = 0.49101E-01 rms(broyden)= 0.48823E-01 rms(prec ) = 0.59328E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1145 2.3613 2.3613 1.1007 1.1007 0.7823 0.7831 0.7831 0.3791 0.3791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14159.71085480 -Hartree energ DENC = -20466.38224021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53762307 PAW double counting = 18982.96604641 -18838.54005987 entropy T*S EENTRO = 0.05087407 eigenvalues EBANDS = -2182.94593401 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36113015 eV energy without entropy = -383.41200423 energy(sigma->0) = -383.37808818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1506205E-02 (-0.2257395E-02) number of electron 183.9999907 magnetization augmentation part 6.1432659 magnetization Broyden mixing: rms(total) = 0.58453E-01 rms(broyden)= 0.58359E-01 rms(prec ) = 0.66752E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1521 2.7303 2.7303 1.0973 1.0973 0.9343 0.8965 0.8965 0.4522 0.3429 0.3429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14159.71085480 -Hartree energ DENC = -20477.59772479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.68927755 PAW double counting = 18963.55114321 -18819.09615814 entropy T*S EENTRO = 0.05175689 eigenvalues EBANDS = -2171.91047906 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35962395 eV energy without entropy = -383.41138084 energy(sigma->0) = -383.37687625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.3097623E-02 (-0.8700649E-03) number of electron 183.9999907 magnetization augmentation part 6.1406694 magnetization Broyden mixing: rms(total) = 0.32028E-01 rms(broyden)= 0.31960E-01 rms(prec ) = 0.37834E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1594 3.2172 2.4963 1.1122 1.1122 1.0621 0.9666 0.9666 0.5560 0.5560 0.3541 0.3541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14159.71085480 -Hartree energ DENC = -20490.49003608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.87154525 PAW double counting = 18948.01853605 -18803.54192412 entropy T*S EENTRO = 0.04885671 eigenvalues EBANDS = -2159.21606453 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35652633 eV energy without entropy = -383.40538304 energy(sigma->0) = -383.37281190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6812927E-02 (-0.6845378E-03) number of electron 183.9999907 magnetization augmentation part 6.1390412 magnetization Broyden mixing: rms(total) = 0.18804E-01 rms(broyden)= 0.18698E-01 rms(prec ) = 0.23467E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1891 3.5806 2.4825 1.2154 1.2154 1.0150 1.0150 0.9593 0.9593 0.5644 0.5644 0.3486 0.3486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14159.71085480 -Hartree energ DENC = -20498.01719900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95497084 PAW double counting = 18942.62638307 -18798.14770920 entropy T*S EENTRO = 0.05045868 eigenvalues EBANDS = -2151.78280405 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36333925 eV energy without entropy = -383.41379794 energy(sigma->0) = -383.38015881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9252323E-02 (-0.3492018E-03) number of electron 183.9999907 magnetization augmentation part 6.1381452 magnetization Broyden mixing: rms(total) = 0.17420E-01 rms(broyden)= 0.17367E-01 rms(prec ) = 0.20960E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2905 4.3720 2.3562 2.3562 1.1218 1.1218 0.9806 0.9806 0.8383 0.8383 0.5548 0.5548 0.3505 0.3505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14159.71085480 -Hartree energ DENC = -20504.53081946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.99435353 PAW double counting = 18928.57298778 -18784.08918177 entropy T*S EENTRO = 0.04897212 eigenvalues EBANDS = -2145.32146417 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37259158 eV energy without entropy = -383.42156370 energy(sigma->0) = -383.38891562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1163441E-01 (-0.3500677E-03) number of electron 183.9999907 magnetization augmentation part 6.1372385 magnetization Broyden mixing: rms(total) = 0.20561E-01 rms(broyden)= 0.20500E-01 rms(prec ) = 0.22570E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3243 4.9297 2.5774 2.3753 1.0204 1.0204 1.0872 1.0872 1.0415 0.7981 0.7981 0.5520 0.5520 0.3506 0.3506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14159.71085480 -Hartree energ DENC = -20511.95461420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03739763 PAW double counting = 18921.57858483 -18777.09552585 entropy T*S EENTRO = 0.04985995 eigenvalues EBANDS = -2137.95248874 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38422598 eV energy without entropy = -383.43408594 energy(sigma->0) = -383.40084597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5992683E-02 (-0.1123115E-03) number of electron 183.9999907 magnetization augmentation part 6.1383219 magnetization Broyden mixing: rms(total) = 0.12892E-01 rms(broyden)= 0.12868E-01 rms(prec ) = 0.14412E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3264 5.2615 2.6572 2.4221 1.1993 1.1447 1.1447 1.0603 1.0603 0.8014 0.8014 0.5792 0.5316 0.5316 0.3506 0.3506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14159.71085480 -Hartree energ DENC = -20514.39743821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03811828 PAW double counting = 18918.46016651 -18773.97509838 entropy T*S EENTRO = 0.05006130 eigenvalues EBANDS = -2135.51858855 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39021867 eV energy without entropy = -383.44027997 energy(sigma->0) = -383.40690577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5352676E-02 (-0.5926793E-04) number of electron 183.9999907 magnetization augmentation part 6.1381246 magnetization Broyden mixing: rms(total) = 0.64178E-02 rms(broyden)= 0.63981E-02 rms(prec ) = 0.73349E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3843 6.0170 2.8521 2.3895 1.3797 1.1783 1.1783 1.0987 1.0987 0.7844 0.7844 0.7948 0.7948 0.5486 0.5486 0.3505 0.3505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14159.71085480 -Hartree energ DENC = -20515.58261915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03570876 PAW double counting = 18921.95960530 -18777.47418870 entropy T*S EENTRO = 0.04971948 eigenvalues EBANDS = -2134.33635742 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39557134 eV energy without entropy = -383.44529082 energy(sigma->0) = -383.41214450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.4003307E-02 (-0.1892234E-04) number of electron 183.9999907 magnetization augmentation part 6.1380246 magnetization Broyden mixing: rms(total) = 0.49373E-02 rms(broyden)= 0.49271E-02 rms(prec ) = 0.56115E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4264 6.6737 2.9757 2.4243 1.4447 1.4447 1.1998 1.0522 1.0522 0.8326 0.8326 0.8668 0.8668 0.7904 0.5459 0.5459 0.3505 0.3505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14159.71085480 -Hartree energ DENC = -20516.57616963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03244208 PAW double counting = 18924.03973066 -18779.55314901 entropy T*S EENTRO = 0.04948100 eigenvalues EBANDS = -2133.34447014 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39957465 eV energy without entropy = -383.44905565 energy(sigma->0) = -383.41606832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3705020E-02 (-0.1920668E-04) number of electron 183.9999907 magnetization augmentation part 6.1382407 magnetization Broyden mixing: rms(total) = 0.30560E-02 rms(broyden)= 0.30444E-02 rms(prec ) = 0.35774E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4646 7.1110 3.3554 2.3539 2.0288 1.2795 1.2795 1.0542 1.0542 0.9845 0.9845 0.7905 0.7905 0.7508 0.7508 0.5465 0.5465 0.3505 0.3505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14159.71085480 -Hartree energ DENC = -20517.09883891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02688738 PAW double counting = 18927.23521479 -18782.74792934 entropy T*S EENTRO = 0.04947549 eigenvalues EBANDS = -2132.82064947 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40327967 eV energy without entropy = -383.45275516 energy(sigma->0) = -383.41977150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2584270E-02 (-0.1894782E-04) number of electron 183.9999907 magnetization augmentation part 6.1381141 magnetization Broyden mixing: rms(total) = 0.35426E-02 rms(broyden)= 0.35315E-02 rms(prec ) = 0.38745E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4556 7.4071 3.3920 2.2327 2.2327 1.3036 1.3036 1.1224 1.1224 0.9091 0.9091 0.8340 0.8340 0.7705 0.7705 0.7195 0.5458 0.5458 0.3505 0.3505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14159.71085480 -Hartree energ DENC = -20517.32435441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02179402 PAW double counting = 18930.27749714 -18785.79015972 entropy T*S EENTRO = 0.04928950 eigenvalues EBANDS = -2132.59249086 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40586394 eV energy without entropy = -383.45515344 energy(sigma->0) = -383.42229377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.6561874E-03 (-0.2119660E-05) number of electron 183.9999907 magnetization augmentation part 6.1379816 magnetization Broyden mixing: rms(total) = 0.28513E-02 rms(broyden)= 0.28505E-02 rms(prec ) = 0.31481E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5288 7.4892 3.9666 2.4480 2.4480 1.9424 1.3868 1.0144 1.0144 1.0341 1.0341 0.9226 0.9226 0.8290 0.8290 0.7504 0.7504 0.5467 0.5467 0.3505 0.3505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14159.71085480 -Hartree energ DENC = -20517.40698775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02109730 PAW double counting = 18929.96900046 -18785.48161630 entropy T*S EENTRO = 0.04929865 eigenvalues EBANDS = -2132.50987289 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40652013 eV energy without entropy = -383.45581878 energy(sigma->0) = -383.42295301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1390819E-02 (-0.9281819E-05) number of electron 183.9999907 magnetization augmentation part 6.1377785 magnetization Broyden mixing: rms(total) = 0.26026E-02 rms(broyden)= 0.26003E-02 rms(prec ) = 0.29355E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5321 7.6913 4.5080 2.5483 2.5483 1.5651 1.5651 1.0901 1.0901 0.9271 0.9271 1.0788 0.9248 0.9248 0.7746 0.7746 0.3505 0.3505 0.5463 0.5463 0.7212 0.7212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14159.71085480 -Hartree energ DENC = -20517.47441380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01893542 PAW double counting = 18930.14948978 -18785.66252853 entropy T*S EENTRO = 0.04928420 eigenvalues EBANDS = -2132.44123842 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40791095 eV energy without entropy = -383.45719515 energy(sigma->0) = -383.42433901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.2568246E-03 (-0.1076784E-05) number of electron 183.9999907 magnetization augmentation part 6.1378242 magnetization Broyden mixing: rms(total) = 0.12404E-02 rms(broyden)= 0.12374E-02 rms(prec ) = 0.13838E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5423 7.9542 4.6667 2.5529 2.5529 1.5967 1.5967 1.0732 1.0732 1.1676 1.0590 1.0590 0.9608 0.9608 0.3505 0.3505 0.7574 0.7574 0.5464 0.5464 0.8146 0.8146 0.7186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14159.71085480 -Hartree energ DENC = -20517.50862412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01821498 PAW double counting = 18929.98977747 -18785.50280676 entropy T*S EENTRO = 0.04935910 eigenvalues EBANDS = -2132.40664882 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40816777 eV energy without entropy = -383.45752687 energy(sigma->0) = -383.42462080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1488004E-03 (-0.7932557E-06) number of electron 183.9999907 magnetization augmentation part 6.1379009 magnetization Broyden mixing: rms(total) = 0.65672E-03 rms(broyden)= 0.65455E-03 rms(prec ) = 0.74464E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5625 8.1256 4.8731 2.6112 2.6112 1.7719 1.7719 1.0886 1.0886 1.2484 1.0255 1.0255 1.0832 1.0832 0.3505 0.3505 0.7689 0.7689 0.8466 0.8466 0.5464 0.5464 0.7521 0.7521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14159.71085480 -Hartree energ DENC = -20517.54591379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01811071 PAW double counting = 18929.65672413 -18785.16971904 entropy T*S EENTRO = 0.04937797 eigenvalues EBANDS = -2132.36945695 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40831657 eV energy without entropy = -383.45769454 energy(sigma->0) = -383.42477589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2003430E-03 (-0.5408532E-06) number of electron 183.9999907 magnetization augmentation part 6.1378879 magnetization Broyden mixing: rms(total) = 0.22619E-03 rms(broyden)= 0.22168E-03 rms(prec ) = 0.28108E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5913 8.4144 5.2771 2.7986 2.5189 1.8862 1.8862 1.3505 1.3505 1.0947 1.0947 1.0120 1.0120 0.3505 0.3505 0.9616 0.9616 0.7673 0.7673 0.8401 0.8401 0.5464 0.5464 0.8090 0.7553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14159.71085480 -Hartree energ DENC = -20517.57807871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01844964 PAW double counting = 18929.08629523 -18784.59938654 entropy T*S EENTRO = 0.04938210 eigenvalues EBANDS = -2132.33773903 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40851691 eV energy without entropy = -383.45789901 energy(sigma->0) = -383.42497761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1155554E-03 (-0.4391711E-06) number of electron 183.9999907 magnetization augmentation part 6.1378950 magnetization Broyden mixing: rms(total) = 0.49507E-03 rms(broyden)= 0.49363E-03 rms(prec ) = 0.54498E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6180 8.5044 5.5993 3.0599 2.3629 2.3629 1.6927 1.6927 1.0938 1.0938 1.2384 1.2384 1.0297 1.0297 0.3505 0.3505 0.5464 0.5464 0.7735 0.7735 0.8911 0.8911 0.8826 0.8826 0.7817 0.7817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14159.71085480 -Hartree energ DENC = -20517.59889548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01841766 PAW double counting = 18928.83798751 -18784.35110071 entropy T*S EENTRO = 0.04940110 eigenvalues EBANDS = -2132.31700294 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40863247 eV energy without entropy = -383.45803357 energy(sigma->0) = -383.42509950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6594752E-04 (-0.2229661E-06) number of electron 183.9999907 magnetization augmentation part 6.1378919 magnetization Broyden mixing: rms(total) = 0.42188E-03 rms(broyden)= 0.42184E-03 rms(prec ) = 0.46008E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6552 8.6232 5.9088 3.1267 2.7239 2.2513 2.2513 1.4426 1.4426 1.5086 1.0839 1.0839 1.0161 1.0161 0.3505 0.3505 0.5464 0.5464 0.7701 0.7701 1.0394 0.9861 0.9861 0.8532 0.8532 0.7525 0.7525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14159.71085480 -Hartree energ DENC = -20517.60962785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01853308 PAW double counting = 18928.83472796 -18784.34783246 entropy T*S EENTRO = 0.04940136 eigenvalues EBANDS = -2132.30646091 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40869842 eV energy without entropy = -383.45809978 energy(sigma->0) = -383.42516554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3735659E-04 (-0.1702681E-06) number of electron 183.9999907 magnetization augmentation part 6.1378908 magnetization Broyden mixing: rms(total) = 0.10174E-03 rms(broyden)= 0.98921E-04 rms(prec ) = 0.10937E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6705 8.6905 6.1184 3.5951 2.9054 2.4272 1.9319 1.5979 1.5979 1.0837 1.0837 1.2812 1.2812 1.0389 1.0389 0.3505 0.3505 0.5464 0.5464 0.7698 0.7698 0.8840 0.8840 0.9735 0.8780 0.8780 0.8002 0.8002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14159.71085480 -Hartree energ DENC = -20517.61625924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01845273 PAW double counting = 18928.95252796 -18784.46559495 entropy T*S EENTRO = 0.04939181 eigenvalues EBANDS = -2132.29981446 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40873577 eV energy without entropy = -383.45812758 energy(sigma->0) = -383.42519971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1043573E-04 (-0.8183645E-07) number of electron 183.9999907 magnetization augmentation part 6.1378944 magnetization Broyden mixing: rms(total) = 0.11089E-03 rms(broyden)= 0.11063E-03 rms(prec ) = 0.12126E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6571 8.7148 6.2897 3.6891 2.5590 2.5590 1.9136 1.9136 1.3561 1.3561 1.0598 1.0598 1.2035 1.2035 1.0262 1.0262 1.1543 0.3505 0.3505 0.5464 0.5464 0.7695 0.7695 0.8612 0.8612 0.8681 0.8681 0.7620 0.7620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14159.71085480 -Hartree energ DENC = -20517.62069567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01844955 PAW double counting = 18928.90619481 -18784.41926389 entropy T*S EENTRO = 0.04939279 eigenvalues EBANDS = -2132.29538420 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40874621 eV energy without entropy = -383.45813900 energy(sigma->0) = -383.42521047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2860554E-05 (-0.2611998E-07) number of electron 183.9999907 magnetization augmentation part 6.1378944 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14159.71085480 -Hartree energ DENC = -20517.61997285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01843952 PAW double counting = 18928.92206097 -18784.43513208 entropy T*S EENTRO = 0.04939000 eigenvalues EBANDS = -2132.29609503 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40874907 eV energy without entropy = -383.45813907 energy(sigma->0) = -383.42521240 -------------------------------------------------------------------------------------------------------- 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 -57.5571 2 -57.4027 3 -57.9610 4 -57.6609 5 -57.5559 6 -58.0441 7 -93.0516 8 -93.4972 9 -93.0334 10 -92.7692 11 -92.7839 12 -93.1674 13 -93.5870 14 -93.1408 15 -92.8594 16 -92.7937 17 -79.3618 18 -79.7179 19 -80.4192 20 -80.2205 21 -79.5518 22 -79.7952 23 -80.4915 24 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0.031 -0.007 -3.079 1.333 -0.080 -0.159 0.039 -0.009 -0.017 0.004 0.106 -0.080 1.591 0.000 -0.006 0.137 -0.003 0.005 0.200 -0.159 0.000 1.588 0.003 -0.003 0.131 -0.002 -0.043 0.039 -0.006 0.003 1.603 0.005 -0.002 0.124 0.016 -0.009 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.007 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4980.86478 3839.65020 5339.18317 628.11928 -447.64353 1332.00940 Hartree 6973.39574 5967.10928 7577.11597 533.13539 -379.28904 1294.54505 E(xc) -723.65272 -723.88395 -723.77053 0.23266 -0.25980 -0.12901 Local -13945.80888-11795.83019-14884.76344 -1154.75249 806.05391 -2630.35590 n-local -64.84495 -62.08261 -63.69940 -0.11669 -0.24192 -1.52520 augment 10.94141 10.12676 10.04609 -0.28213 1.44840 0.00067 Kinetic 2745.00169 2739.44567 2722.53510 -5.34766 18.86058 5.78485 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.3401780 -12.7020867 -10.5902873 0.9883656 -1.0713968 0.3298638 in kB -2.0187751 -2.2612217 -1.8852798 0.1759485 -0.1907297 0.0587223 external PRESSURE = -2.0550922 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 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-.995E-13 -.995E-13 0.263E-12 -.382E+02 0.589E+02 0.339E+02 0.168E-02 0.191E-04 -.379E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.24894 10.56197 4.70362 0.051322 -0.004540 0.034479 7.78450 7.94189 3.99949 -0.000148 -0.008134 0.008728 3.88716 9.14550 3.22932 -0.007346 0.008144 -0.003625 19.61771 12.77520 7.47388 0.001774 0.029157 0.007239 16.74011 11.59552 7.58146 -0.073871 -0.023752 0.020340 18.07742 15.50337 7.45923 0.020078 -0.000691 0.009838 7.85990 9.80579 4.07986 -0.084444 -0.049509 0.021564 4.84604 10.73160 3.49801 -0.016137 0.016023 -0.001919 10.60079 10.81379 5.23390 -0.025462 0.138246 0.044244 13.24193 9.49727 5.19273 -0.009010 0.043883 -0.110420 11.03025 8.46569 7.09178 -0.038525 -0.150999 0.115995 18.42353 11.49589 6.79118 0.005567 -0.066462 0.003749 19.52079 14.50408 6.79508 0.021286 0.023153 -0.008556 19.30598 8.43172 6.71467 -0.037012 0.035599 0.113609 17.34075 6.40901 5.64408 0.109156 -0.117157 0.218110 17.18328 7.30073 8.56486 -0.178332 -0.008150 -0.108287 8.21655 10.40761 2.58321 -0.046112 0.118096 -0.056193 9.06121 10.23880 5.12954 -0.099022 -0.051512 -0.004943 5.57173 11.25839 2.08282 -0.016805 0.016142 -0.003795 3.79316 11.95097 3.93363 -0.024747 -0.028205 -0.015583 18.25085 11.66719 5.15362 -0.009005 -0.101368 0.025303 19.03171 10.00150 7.12943 -0.008106 -0.077654 -0.037145 19.42678 14.26594 5.13899 -0.071005 -0.063451 0.068569 20.93757 15.35082 7.03961 -0.021771 0.131331 0.122480 11.63398 9.55253 5.85479 -0.008547 -0.058582 -0.005747 10.14609 9.20745 8.37971 -0.110730 -0.041035 -0.178467 13.83936 11.11697 5.22152 0.115058 0.025905 0.050647 17.93779 7.39278 6.98157 -0.056379 -0.078094 -0.220667 18.23610 7.69520 9.84702 1.832386 0.299799 1.137078 18.36718 5.13443 5.06383 -0.384967 0.606564 -0.160335 5.89905 10.00294 5.58884 0.009005 -0.010728 -0.010063 6.48765 11.58059 5.05784 0.006441 0.012692 -0.009517 7.46928 10.87458 2.14895 0.071488 -0.081719 0.038817 7.61935 7.47555 4.98274 0.011105 0.028243 -0.013996 8.73240 7.55535 3.59567 0.004517 -0.030830 0.005527 6.97997 7.61631 3.32093 0.018364 -0.005095 0.020211 3.09663 9.28175 2.47634 -0.023501 0.001570 -0.017415 3.41067 8.80245 4.16084 -0.006920 -0.006368 0.012854 4.54290 8.33487 2.87863 0.021039 0.007636 -0.000097 5.00791 11.72221 1.44325 0.015371 -0.000768 -0.000019 2.93612 11.68765 4.30200 -0.008122 0.016919 -0.000640 11.10359 11.23305 3.90260 0.010783 0.014609 -0.087542 10.55558 11.98210 6.16663 0.003402 -0.047777 -0.025673 13.99196 8.48317 5.98416 0.078015 -0.090236 0.088580 13.29444 9.09912 3.75357 -0.039005 -0.011093 -0.010843 10.08804 7.47453 6.48738 0.036692 0.048516 0.019952 12.21700 7.77344 7.68018 -0.053940 0.058438 -0.036837 9.19778 9.53542 8.19708 0.058801 -0.039849 0.013148 10.61200 9.83645 9.02571 0.086995 0.071877 0.086720 14.61507 11.36921 4.61160 0.009658 0.022234 -0.042639 13.94153 11.57922 6.12270 0.024862 0.041524 0.029611 19.48016 12.79977 8.56838 0.068618 0.031633 0.019288 20.64766 12.42116 7.28714 -0.035681 -0.016344 0.018322 18.66321 12.47422 4.78888 0.045486 0.112480 -0.024049 16.75069 11.45023 8.67322 0.035892 -0.014287 -0.065591 16.12498 10.79900 7.13333 -0.086132 0.039457 0.070819 16.26001 12.56221 7.36623 -0.029539 -0.002149 0.006946 18.04639 16.51451 7.02442 0.009287 -0.011634 -0.024761 18.14562 15.61652 8.55332 0.012444 -0.009635 -0.001458 17.11250 15.01952 7.24439 0.026161 -0.015028 -0.024098 19.62286 15.01897 4.56276 0.027752 0.082592 -0.053039 20.93641 16.04605 7.71975 -0.001273 -0.116964 -0.116553 19.63644 8.32627 5.26368 0.035727 -0.009955 -0.054080 20.47849 8.02047 7.54000 -0.002418 -0.033052 -0.027972 16.08687 5.78468 6.15951 0.014466 0.003180 -0.036950 17.09548 7.27424 4.46726 -0.016229 0.066722 -0.125017 16.04879 8.26900 8.69828 0.033332 -0.045868 -0.092442 16.69333 5.90369 8.76050 0.016406 0.010194 -0.060551 18.42309 8.69364 10.10974 -0.226156 -1.217760 -0.341666 19.08072 7.09461 10.08793 -1.376845 0.999481 -0.428391 19.09752 5.36602 4.39998 0.133076 -0.008133 -0.101668 18.64108 4.37172 5.65833 0.151433 -0.407473 0.316485 ----------------------------------------------------------------------------------- total drift: -0.011148 -0.049133 -0.005938 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4087490699 eV energy without entropy= -383.4581390680 energy(sigma->0) = -383.42521240 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.504 0.017 2.193 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 0.960 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 1.891 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 0.231 1.887 16 0.680 0.984 0.243 1.907 17 1.243 2.949 0.010 4.203 18 1.236 2.973 0.005 4.214 19 1.242 2.953 0.010 4.204 20 1.245 2.943 0.010 4.199 21 1.243 2.951 0.010 4.204 22 1.234 2.976 0.005 4.215 23 1.242 2.953 0.010 4.205 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 0.968 2.230 0.014 3.212 28 0.975 2.192 0.006 3.172 29 0.959 2.208 0.012 3.179 30 0.964 2.238 0.014 3.217 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 0.164 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 0.166 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 0.156 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 0.003 0.000 0.156 70 0.150 0.003 0.000 0.153 71 0.162 0.004 0.000 0.166 72 0.164 0.004 0.000 0.169 -------------------------------------------------- tot 33.09 55.75 3.03 91.87 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): 711.005 User time (sec): 636.799 System time (sec): 74.206 Elapsed time (sec): 713.973 Maximum memory used (kb): 1305092. Average memory used (kb): N/A Minor page faults: 401049 Major page faults: 0 Voluntary context switches: 13011