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 11:12:00 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 0.214 0.527 0.324- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.266 0.396 0.277- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.136 0.456 0.226- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.652 0.641 0.488- 52 1.10 53 1.11 13 1.87 12 1.87 5 0.558 0.581 0.509- 57 1.09 55 1.09 56 1.10 12 1.85 6 0.597 0.776 0.487- 59 1.10 60 1.10 58 1.10 13 1.88 7 0.268 0.489 0.282- 17 1.65 18 1.66 2 1.87 1 1.88 8 0.168 0.535 0.243- 20 1.67 19 1.67 1 1.86 3 1.87 9 0.358 0.539 0.358- 42 1.48 43 1.50 18 1.64 25 1.75 10 0.444 0.473 0.348- 44 1.50 45 1.50 27 1.72 25 1.73 11 0.373 0.421 0.483- 46 1.49 47 1.49 26 1.73 25 1.76 12 0.611 0.577 0.448- 22 1.64 21 1.66 5 1.85 4 1.87 13 0.645 0.727 0.442- 24 1.67 23 1.68 4 1.87 6 1.88 14 0.638 0.422 0.437- 63 1.49 64 1.49 22 1.64 28 1.74 15 0.572 0.321 0.366- 65 1.49 66 1.50 30 1.73 28 1.78 16 0.567 0.367 0.560- 67 1.49 68 1.49 29 1.73 28 1.75 17 0.281 0.520 0.183- 33 0.98 7 1.65 18 0.307 0.512 0.355- 9 1.64 7 1.66 19 0.192 0.562 0.149- 40 0.97 8 1.67 20 0.132 0.596 0.273- 41 0.97 8 1.67 21 0.600 0.586 0.340- 54 0.98 12 1.66 22 0.630 0.501 0.465- 12 1.64 14 1.64 23 0.640 0.715 0.332- 61 0.97 13 1.68 24 0.692 0.771 0.456- 62 0.96 13 1.67 25 0.392 0.474 0.397- 10 1.73 9 1.75 11 1.76 26 0.345 0.460 0.569- 48 1.01 49 1.02 11 1.73 27 0.458 0.556 0.339- 50 1.01 51 1.01 10 1.72 28 0.592 0.371 0.455- 14 1.74 16 1.75 15 1.78 29 0.602 0.385 0.648- 70 1.02 69 1.03 16 1.73 30 0.606 0.258 0.327- 71 1.01 72 1.02 15 1.73 31 0.203 0.499 0.383- 1 1.10 32 0.223 0.578 0.347- 1 1.10 33 0.256 0.543 0.154- 17 0.98 34 0.261 0.373 0.342- 2 1.10 35 0.298 0.377 0.250- 2 1.10 36 0.239 0.380 0.231- 2 1.10 37 0.110 0.462 0.176- 3 1.10 38 0.121 0.438 0.288- 3 1.10 39 0.158 0.415 0.202- 3 1.10 40 0.173 0.585 0.106- 19 0.97 41 0.104 0.582 0.298- 20 0.97 42 0.374 0.559 0.269- 9 1.48 43 0.359 0.598 0.421- 9 1.50 44 0.473 0.430 0.405- 10 1.50 45 0.446 0.444 0.255- 10 1.50 46 0.342 0.371 0.445- 11 1.49 47 0.413 0.388 0.522- 11 1.49 48 0.313 0.476 0.558- 26 1.01 49 0.360 0.491 0.612- 26 1.02 50 0.488 0.566 0.313- 27 1.01 51 0.453 0.583 0.395- 27 1.01 52 0.646 0.642 0.561- 4 1.10 53 0.687 0.626 0.478- 4 1.11 54 0.614 0.624 0.311- 21 0.98 55 0.561 0.581 0.582- 5 1.09 56 0.540 0.536 0.487- 5 1.10 57 0.538 0.625 0.489- 5 1.09 58 0.595 0.826 0.458- 6 1.10 59 0.598 0.782 0.560- 6 1.10 60 0.564 0.752 0.472- 6 1.10 61 0.647 0.752 0.293- 23 0.97 62 0.692 0.804 0.503- 24 0.96 63 0.648 0.417 0.340- 14 1.49 64 0.677 0.401 0.492- 14 1.49 65 0.530 0.289 0.400- 15 1.49 66 0.564 0.364 0.286- 15 1.50 67 0.529 0.415 0.569- 16 1.49 68 0.550 0.297 0.572- 16 1.49 69 0.608 0.435 0.664- 29 1.03 70 0.629 0.356 0.662- 29 1.02 71 0.631 0.269 0.284- 30 1.01 72 0.615 0.219 0.367- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.214349840 0.527017280 0.323673510 0.266156950 0.396230290 0.276654650 0.136166760 0.455524010 0.225675770 0.651993150 0.640843700 0.488155740 0.557984000 0.581383060 0.509142030 0.596595170 0.775896520 0.487417530 0.267860150 0.489354450 0.282408930 0.167609380 0.535334950 0.243387840 0.358250300 0.539257310 0.358342310 0.443995410 0.472734290 0.347600330 0.373300500 0.421282570 0.483027760 0.611433310 0.576607210 0.447549400 0.645272910 0.727078150 0.442378000 0.637668100 0.422211950 0.436872190 0.571623500 0.321107570 0.365879660 0.566774220 0.366516500 0.560273500 0.280587310 0.520196870 0.183338780 0.306752320 0.511966600 0.354713260 0.191676930 0.562117070 0.149393690 0.132091920 0.595554950 0.272606800 0.599938980 0.585517760 0.339649260 0.630455180 0.500826310 0.465335750 0.639893370 0.715232460 0.332166880 0.691905890 0.771103010 0.456276150 0.392030790 0.474323790 0.397254370 0.344624870 0.459658200 0.568579390 0.457620300 0.556177700 0.338850170 0.591627210 0.371327440 0.455238380 0.602173860 0.385411080 0.647581350 0.606181140 0.258181670 0.327310820 0.202887520 0.498864590 0.382598530 0.222566810 0.577798480 0.347361950 0.255815590 0.542682240 0.153537680 0.260674630 0.372868360 0.342148510 0.297751100 0.376885300 0.249698070 0.239370810 0.379716330 0.231487140 0.109648270 0.462124470 0.175740650 0.120500280 0.438408090 0.288056050 0.158095710 0.415062830 0.202327010 0.172733610 0.585055170 0.106384630 0.103743940 0.582036490 0.298240030 0.374360930 0.559351610 0.268656100 0.358684630 0.597571130 0.421000540 0.473407250 0.430333290 0.405008820 0.446480400 0.444087720 0.255311750 0.341864630 0.371065200 0.445251670 0.413302270 0.387991580 0.522179570 0.313136270 0.476083310 0.557837300 0.360362750 0.490589210 0.612496490 0.487985900 0.565897570 0.312599630 0.453402830 0.583137480 0.395428830 0.646361450 0.642317400 0.560848950 0.687117140 0.626165610 0.477662430 0.613943690 0.624338900 0.311158330 0.560964340 0.580509400 0.581849480 0.540495360 0.535844320 0.486872410 0.538293050 0.624943030 0.489311370 0.595471010 0.826384000 0.458094240 0.598449000 0.781965560 0.560265950 0.564387030 0.751932140 0.472469760 0.647347540 0.752040000 0.292795590 0.692212050 0.803794330 0.503223170 0.648403700 0.417212300 0.340155080 0.676750920 0.400890800 0.491739870 0.530019060 0.289446790 0.399643420 0.563594180 0.364498160 0.286278600 0.529373220 0.414953970 0.569000030 0.549932050 0.296842290 0.572393250 0.608101590 0.434818810 0.663618610 0.629384490 0.356493630 0.661574770 0.630508490 0.268940490 0.283522990 0.615198540 0.219385750 0.367244680 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) 0.21434984 0.52701728 0.32367351 0.26615695 0.39623029 0.27665465 0.13616676 0.45552401 0.22567577 0.65199315 0.64084370 0.48815574 0.55798400 0.58138306 0.50914203 0.59659517 0.77589652 0.48741753 0.26786015 0.48935445 0.28240893 0.16760938 0.53533495 0.24338784 0.35825030 0.53925731 0.35834231 0.44399541 0.47273429 0.34760033 0.37330050 0.42128257 0.48302776 0.61143331 0.57660721 0.44754940 0.64527291 0.72707815 0.44237800 0.63766810 0.42221195 0.43687219 0.57162350 0.32110757 0.36587966 0.56677422 0.36651650 0.56027350 0.28058731 0.52019687 0.18333878 0.30675232 0.51196660 0.35471326 0.19167693 0.56211707 0.14939369 0.13209192 0.59555495 0.27260680 0.59993898 0.58551776 0.33964926 0.63045518 0.50082631 0.46533575 0.63989337 0.71523246 0.33216688 0.69190589 0.77110301 0.45627615 0.39203079 0.47432379 0.39725437 0.34462487 0.45965820 0.56857939 0.45762030 0.55617770 0.33885017 0.59162721 0.37132744 0.45523838 0.60217386 0.38541108 0.64758135 0.60618114 0.25818167 0.32731082 0.20288752 0.49886459 0.38259853 0.22256681 0.57779848 0.34736195 0.25581559 0.54268224 0.15353768 0.26067463 0.37286836 0.34214851 0.29775110 0.37688530 0.24969807 0.23937081 0.37971633 0.23148714 0.10964827 0.46212447 0.17574065 0.12050028 0.43840809 0.28805605 0.15809571 0.41506283 0.20232701 0.17273361 0.58505517 0.10638463 0.10374394 0.58203649 0.29824003 0.37436093 0.55935161 0.26865610 0.35868463 0.59757113 0.42100054 0.47340725 0.43033329 0.40500882 0.44648040 0.44408772 0.25531175 0.34186463 0.37106520 0.44525167 0.41330227 0.38799158 0.52217957 0.31313627 0.47608331 0.55783730 0.36036275 0.49058921 0.61249649 0.48798590 0.56589757 0.31259963 0.45340283 0.58313748 0.39542883 0.64636145 0.64231740 0.56084895 0.68711714 0.62616561 0.47766243 0.61394369 0.62433890 0.31115833 0.56096434 0.58050940 0.58184948 0.54049536 0.53584432 0.48687241 0.53829305 0.62494303 0.48931137 0.59547101 0.82638400 0.45809424 0.59844900 0.78196556 0.56026595 0.56438703 0.75193214 0.47246976 0.64734754 0.75204000 0.29279559 0.69221205 0.80379433 0.50322317 0.64840370 0.41721230 0.34015508 0.67675092 0.40089080 0.49173987 0.53001906 0.28944679 0.39964342 0.56359418 0.36449816 0.28627860 0.52937322 0.41495397 0.56900003 0.54993205 0.29684229 0.57239325 0.60810159 0.43481881 0.66361861 0.62938449 0.35649363 0.66157477 0.63050849 0.26894049 0.28352299 0.61519854 0.21938575 0.36724468 position of ions in cartesian coordinates (Angst): 6.43049520 10.54034560 4.85510265 7.98470850 7.92460580 4.14981975 4.08500280 9.11048020 3.38513655 19.55979450 12.81687400 7.32233610 16.73952000 11.62766120 7.63713045 17.89785510 15.51793040 7.31126295 8.03580450 9.78708900 4.23613395 5.02828140 10.70669900 3.65081760 10.74750900 10.78514620 5.37513465 13.31986230 9.45468580 5.21400495 11.19901500 8.42565140 7.24541640 18.34299930 11.53214420 6.71324100 19.35818730 14.54156300 6.63567000 19.13004300 8.44423900 6.55308285 17.14870500 6.42215140 5.48819490 17.00322660 7.33033000 8.40410250 8.41761930 10.40393740 2.75008170 9.20256960 10.23933200 5.32069890 5.75030790 11.24234140 2.24090535 3.96275760 11.91109900 4.08910200 17.99816940 11.71035520 5.09473890 18.91365540 10.01652620 6.98003625 19.19680110 14.30464920 4.98250320 20.75717670 15.42206020 6.84414225 11.76092370 9.48647580 5.95881555 10.33874610 9.19316400 8.52869085 13.72860900 11.12355400 5.08275255 17.74881630 7.42654880 6.82857570 18.06521580 7.70822160 9.71372025 18.18543420 5.16363340 4.90966230 6.08662560 9.97729180 5.73897795 6.67700430 11.55596960 5.21042925 7.67446770 10.85364480 2.30306520 7.82023890 7.45736720 5.13222765 8.93253300 7.53770600 3.74547105 7.18112430 7.59432660 3.47230710 3.28944810 9.24248940 2.63610975 3.61500840 8.76816180 4.32084075 4.74287130 8.30125660 3.03490515 5.18200830 11.70110340 1.59576945 3.11231820 11.64072980 4.47360045 11.23082790 11.18703220 4.02984150 10.76053890 11.95142260 6.31500810 14.20221750 8.60666580 6.07513230 13.39441200 8.88175440 3.82967625 10.25593890 7.42130400 6.67877505 12.39906810 7.75983160 7.83269355 9.39408810 9.52166620 8.36755950 10.81088250 9.81178420 9.18744735 14.63957700 11.31795140 4.68899445 13.60208490 11.66274960 5.93143245 19.39084350 12.84634800 8.41273425 20.61351420 12.52331220 7.16493645 18.41831070 12.48677800 4.66737495 16.82893020 11.61018800 8.72774220 16.21486080 10.71688640 7.30308615 16.14879150 12.49886060 7.33967055 17.86413030 16.52768000 6.87141360 17.95347000 15.63931120 8.40398925 16.93161090 15.03864280 7.08704640 19.42042620 15.04080000 4.39193385 20.76636150 16.07588660 7.54834755 19.45211100 8.34424600 5.10232620 20.30252760 8.01781600 7.37609805 15.90057180 5.78893580 5.99465130 16.90782540 7.28996320 4.29417900 15.88119660 8.29907940 8.53500045 16.49796150 5.93684580 8.58589875 18.24304770 8.69637620 9.95427915 18.88153470 7.12987260 9.92362155 18.91525470 5.37880980 4.25284485 18.45595620 4.38771500 5.50867020 -------------------------------------------------------------------------------------------------------- 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 563030. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7998. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2400 Maximum index for augmentation-charges 1422 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1448322E+04 (-0.4422734E+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 = 14577.80764953 -Hartree energ DENC = -20093.80344953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.00128210 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03807052 eigenvalues EBANDS = -1105.57128499 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.32221981 eV energy without entropy = 1448.28414930 energy(sigma->0) = 1448.30952964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217898E+04 (-0.1140875E+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 = 14577.80764953 -Hartree energ DENC = -20093.80344953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.00128210 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05958604 eigenvalues EBANDS = -2323.49113185 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.42388847 eV energy without entropy = 230.36430243 energy(sigma->0) = 230.40402646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5948638E+03 (-0.5917015E+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 = 14577.80764953 -Hartree energ DENC = -20093.80344953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.00128210 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02726690 eigenvalues EBANDS = -2918.32260138 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.43990019 eV energy without entropy = -364.46716709 energy(sigma->0) = -364.44898916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6888880E+02 (-0.6863597E+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 = 14577.80764953 -Hartree energ DENC = -20093.80344953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.00128210 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02873000 eigenvalues EBANDS = -2987.21286435 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.32870007 eV energy without entropy = -433.35743007 energy(sigma->0) = -433.33827673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1557029E+01 (-0.1554242E+01) number of electron 184.0000134 magnetization augmentation part 8.2906688 magnetization Broyden mixing: rms(total) = 0.42708E+01 rms(broyden)= 0.42684E+01 rms(prec ) = 0.44310E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.80764953 -Hartree energ DENC = -20093.80344953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.00128210 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02920826 eigenvalues EBANDS = -2988.77037147 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.88572893 eV energy without entropy = -434.91493719 energy(sigma->0) = -434.89546501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4605576E+02 (-0.1497112E+02) number of electron 184.0000117 magnetization augmentation part 6.3886232 magnetization Broyden mixing: rms(total) = 0.20875E+01 rms(broyden)= 0.20868E+01 rms(prec ) = 0.21258E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1496 1.1496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.80764953 -Hartree energ DENC = -20523.17208907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.33581620 PAW double counting = 10140.56396822 -9995.08340316 entropy T*S EENTRO = 0.04390127 eigenvalues EBANDS = -2533.56752023 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.82997163 eV energy without entropy = -388.87387291 energy(sigma->0) = -388.84460539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3466936E+01 (-0.1297106E+01) number of electron 184.0000117 magnetization augmentation part 6.0992223 magnetization Broyden mixing: rms(total) = 0.10416E+01 rms(broyden)= 0.10413E+01 rms(prec ) = 0.10668E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2855 1.2855 1.2855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.80764953 -Hartree energ DENC = -20665.84339411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.52561042 PAW double counting = 15058.92801462 -14914.16414333 entropy T*S EENTRO = 0.02789116 eigenvalues EBANDS = -2394.88636973 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.36303584 eV energy without entropy = -385.39092700 energy(sigma->0) = -385.37233289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1463452E+01 (-0.2254900E+00) number of electron 184.0000116 magnetization augmentation part 6.1906420 magnetization Broyden mixing: rms(total) = 0.43762E+00 rms(broyden)= 0.43754E+00 rms(prec ) = 0.45758E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4607 2.2448 1.0687 1.0687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.80764953 -Hartree energ DENC = -20739.46440061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.51979583 PAW double counting = 17282.07359779 -17137.52592864 entropy T*S EENTRO = 0.04420555 eigenvalues EBANDS = -2323.59620865 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.89958359 eV energy without entropy = -383.94378914 energy(sigma->0) = -383.91431877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5496521E+00 (-0.1482800E+00) number of electron 184.0000116 magnetization augmentation part 6.1738233 magnetization Broyden mixing: rms(total) = 0.13122E+00 rms(broyden)= 0.13105E+00 rms(prec ) = 0.14981E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3064 2.3082 1.0531 1.0531 0.8111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.80764953 -Hartree energ DENC = -20821.46251475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.57856595 PAW double counting = 18936.49280533 -18792.23958124 entropy T*S EENTRO = 0.04116838 eigenvalues EBANDS = -2244.80973033 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34993152 eV energy without entropy = -383.39109991 energy(sigma->0) = -383.36365432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6862871E-01 (-0.2764718E-01) number of electron 184.0000115 magnetization augmentation part 6.1550901 magnetization Broyden mixing: rms(total) = 0.95087E-01 rms(broyden)= 0.94981E-01 rms(prec ) = 0.11139E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2018 2.2870 1.1938 0.8303 0.8490 0.8490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.80764953 -Hartree energ DENC = -20840.74339087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.17926054 PAW double counting = 19059.43195174 -18915.16909072 entropy T*S EENTRO = 0.03717335 eigenvalues EBANDS = -2226.06656198 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28130281 eV energy without entropy = -383.31847616 energy(sigma->0) = -383.29369393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2799100E-01 (-0.5910173E-02) number of electron 184.0000116 magnetization augmentation part 6.1561038 magnetization Broyden mixing: rms(total) = 0.71844E-01 rms(broyden)= 0.71773E-01 rms(prec ) = 0.88629E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1825 2.2802 1.0453 1.0453 1.2775 0.9325 0.5141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.80764953 -Hartree energ DENC = -20850.73919763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.34131113 PAW double counting = 19056.60721218 -18912.30258666 entropy T*S EENTRO = 0.05277530 eigenvalues EBANDS = -2216.26218126 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25331181 eV energy without entropy = -383.30608711 energy(sigma->0) = -383.27090358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2202201E-01 (-0.8837936E-02) number of electron 184.0000115 magnetization augmentation part 6.1543306 magnetization Broyden mixing: rms(total) = 0.68100E-01 rms(broyden)= 0.67957E-01 rms(prec ) = 0.82719E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1822 2.0728 2.0728 1.1102 1.1102 0.7735 0.7735 0.3626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.80764953 -Hartree energ DENC = -20863.10143916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.56736719 PAW double counting = 19061.45953824 -18917.11729066 entropy T*S EENTRO = 0.05011013 eigenvalues EBANDS = -2204.13893067 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23128980 eV energy without entropy = -383.28139993 energy(sigma->0) = -383.24799318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1135487E-01 (-0.5988551E-02) number of electron 184.0000115 magnetization augmentation part 6.1512682 magnetization Broyden mixing: rms(total) = 0.10739E+00 rms(broyden)= 0.10713E+00 rms(prec ) = 0.11987E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0912 2.1608 2.1608 1.0715 1.0715 0.7813 0.7813 0.4282 0.2744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.80764953 -Hartree energ DENC = -20879.80491074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.83332203 PAW double counting = 19044.63961748 -18900.24878898 entropy T*S EENTRO = 0.05172357 eigenvalues EBANDS = -2187.74025342 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21993493 eV energy without entropy = -383.27165850 energy(sigma->0) = -383.23717612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1260682E-01 (-0.1416793E-01) number of electron 184.0000116 magnetization augmentation part 6.1513475 magnetization Broyden mixing: rms(total) = 0.44744E-01 rms(broyden)= 0.44311E-01 rms(prec ) = 0.55872E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1022 2.3483 2.3483 1.0913 1.0913 0.8232 0.8232 0.7809 0.3068 0.3068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.80764953 -Hartree energ DENC = -20883.48825507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.89166407 PAW double counting = 19040.11589178 -18895.71896651 entropy T*S EENTRO = 0.05445909 eigenvalues EBANDS = -2184.11147659 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20732811 eV energy without entropy = -383.26178720 energy(sigma->0) = -383.22548114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.2976254E-02 (-0.1082947E-02) number of electron 184.0000116 magnetization augmentation part 6.1489105 magnetization Broyden mixing: rms(total) = 0.23484E-01 rms(broyden)= 0.23410E-01 rms(prec ) = 0.33223E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1811 2.8205 2.6480 1.1205 1.1205 0.8857 0.8857 0.8972 0.8290 0.3019 0.3019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.80764953 -Hartree energ DENC = -20895.82261087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07346548 PAW double counting = 19026.65419170 -18882.23573824 entropy T*S EENTRO = 0.04928245 eigenvalues EBANDS = -2171.97229750 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20435186 eV energy without entropy = -383.25363431 energy(sigma->0) = -383.22077934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2805478E-02 (-0.8965637E-03) number of electron 184.0000115 magnetization augmentation part 6.1469229 magnetization Broyden mixing: rms(total) = 0.16486E-01 rms(broyden)= 0.16479E-01 rms(prec ) = 0.22782E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2089 3.3234 2.5113 1.2076 1.2076 0.9396 0.9396 0.9470 0.8083 0.8083 0.3024 0.3024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.80764953 -Hartree energ DENC = -20910.81990091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27048414 PAW double counting = 19006.25182677 -18861.81204724 entropy T*S EENTRO = 0.04950480 eigenvalues EBANDS = -2157.19638002 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20715734 eV energy without entropy = -383.25666213 energy(sigma->0) = -383.22365894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8179534E-02 (-0.3467622E-03) number of electron 184.0000115 magnetization augmentation part 6.1468267 magnetization Broyden mixing: rms(total) = 0.12629E-01 rms(broyden)= 0.12626E-01 rms(prec ) = 0.17011E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2743 3.8830 2.4748 1.4136 1.4136 1.0596 1.0596 0.9967 0.8519 0.8519 0.6820 0.3023 0.3023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.80764953 -Hartree energ DENC = -20918.61258077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33270882 PAW double counting = 18991.65373651 -18847.20710438 entropy T*S EENTRO = 0.04977207 eigenvalues EBANDS = -2149.48122425 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21533687 eV energy without entropy = -383.26510894 energy(sigma->0) = -383.23192756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1218454E-01 (-0.2129555E-03) number of electron 184.0000115 magnetization augmentation part 6.1466405 magnetization Broyden mixing: rms(total) = 0.73342E-02 rms(broyden)= 0.73229E-02 rms(prec ) = 0.99952E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3973 5.1034 2.4595 2.4595 1.1494 1.1494 1.0032 1.0032 0.8259 0.8259 0.9054 0.6759 0.3023 0.3023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.80764953 -Hartree energ DENC = -20927.04795031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37993200 PAW double counting = 18980.67918953 -18836.22755088 entropy T*S EENTRO = 0.04974716 eigenvalues EBANDS = -2141.11024404 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22752141 eV energy without entropy = -383.27726857 energy(sigma->0) = -383.24410380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8734979E-02 (-0.1566893E-03) number of electron 184.0000116 magnetization augmentation part 6.1467510 magnetization Broyden mixing: rms(total) = 0.66792E-02 rms(broyden)= 0.66500E-02 rms(prec ) = 0.78944E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3839 5.3221 2.4683 2.4683 1.1825 1.1825 1.1129 0.9782 0.9782 0.7924 0.7924 0.8470 0.6444 0.3023 0.3023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.80764953 -Hartree energ DENC = -20932.32551147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40701955 PAW double counting = 18978.02356864 -18833.57214898 entropy T*S EENTRO = 0.05071828 eigenvalues EBANDS = -2135.86925754 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23625639 eV energy without entropy = -383.28697467 energy(sigma->0) = -383.25316248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5074207E-02 (-0.6057287E-04) number of electron 184.0000115 magnetization augmentation part 6.1465206 magnetization Broyden mixing: rms(total) = 0.54760E-02 rms(broyden)= 0.54718E-02 rms(prec ) = 0.63473E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4209 5.6911 2.5954 2.5954 1.4026 1.4026 1.1123 1.0132 1.0132 0.8920 0.8920 0.7215 0.7215 0.6563 0.3023 0.3023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.80764953 -Hartree energ DENC = -20933.28601291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40277348 PAW double counting = 18980.68404427 -18836.23269537 entropy T*S EENTRO = 0.05036105 eigenvalues EBANDS = -2134.90915625 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24133060 eV energy without entropy = -383.29169165 energy(sigma->0) = -383.25811761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5695090E-02 (-0.2928705E-04) number of electron 184.0000116 magnetization augmentation part 6.1463627 magnetization Broyden mixing: rms(total) = 0.52441E-02 rms(broyden)= 0.52393E-02 rms(prec ) = 0.60380E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4753 6.5147 3.0236 2.4034 1.4974 1.4974 1.2640 0.9740 0.9740 0.8826 0.8826 0.8870 0.7967 0.7967 0.6058 0.3023 0.3023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.80764953 -Hartree energ DENC = -20934.49736552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40197641 PAW double counting = 18987.62850102 -18843.17773822 entropy T*S EENTRO = 0.05076851 eigenvalues EBANDS = -2133.70252302 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24702569 eV energy without entropy = -383.29779420 energy(sigma->0) = -383.26394852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3627365E-02 (-0.1915023E-04) number of electron 184.0000115 magnetization augmentation part 6.1461296 magnetization Broyden mixing: rms(total) = 0.17945E-02 rms(broyden)= 0.17690E-02 rms(prec ) = 0.22688E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5639 7.4003 3.3709 2.3282 2.3282 1.2945 1.2945 1.0306 1.0306 0.9620 0.9620 0.8968 0.8968 0.7937 0.7937 0.5996 0.3023 0.3023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.80764953 -Hartree energ DENC = -20935.23948937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39616835 PAW double counting = 18989.55369471 -18845.10187246 entropy T*S EENTRO = 0.05017904 eigenvalues EBANDS = -2132.95868845 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25065305 eV energy without entropy = -383.30083209 energy(sigma->0) = -383.26737940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3114414E-02 (-0.1806478E-04) number of electron 184.0000115 magnetization augmentation part 6.1463480 magnetization Broyden mixing: rms(total) = 0.14178E-02 rms(broyden)= 0.14156E-02 rms(prec ) = 0.16807E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5740 7.5096 3.8199 2.3630 2.3630 1.3576 1.3576 1.0173 1.0173 1.0687 1.0687 0.8616 0.8616 0.8841 0.7898 0.7898 0.3023 0.3023 0.5982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.80764953 -Hartree energ DENC = -20935.56435957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38850594 PAW double counting = 18989.96420002 -18845.51140377 entropy T*S EENTRO = 0.05023227 eigenvalues EBANDS = -2132.63029750 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25376747 eV energy without entropy = -383.30399974 energy(sigma->0) = -383.27051156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1201317E-02 (-0.4630602E-05) number of electron 184.0000115 magnetization augmentation part 6.1462457 magnetization Broyden mixing: rms(total) = 0.68857E-03 rms(broyden)= 0.68551E-03 rms(prec ) = 0.88377E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6307 7.8695 4.3070 2.5297 2.5297 1.5244 1.5244 1.0679 1.0679 1.1342 1.1342 0.3023 0.3023 0.8926 0.8926 0.8066 0.8066 0.8494 0.8494 0.5922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.80764953 -Hartree energ DENC = -20935.68447486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38815966 PAW double counting = 18991.26180457 -18846.80959982 entropy T*S EENTRO = 0.05029584 eigenvalues EBANDS = -2132.51050929 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25496878 eV energy without entropy = -383.30526462 energy(sigma->0) = -383.27173406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.8796566E-03 (-0.4001654E-05) number of electron 184.0000115 magnetization augmentation part 6.1461492 magnetization Broyden mixing: rms(total) = 0.61201E-03 rms(broyden)= 0.61148E-03 rms(prec ) = 0.71699E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6311 8.1000 4.7265 2.5655 2.5655 1.5127 1.5127 1.2021 1.2021 1.0478 1.0478 0.3023 0.3023 1.0452 0.8720 0.8720 0.8232 0.8232 0.7512 0.7512 0.5971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.80764953 -Hartree energ DENC = -20935.73967764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38669511 PAW double counting = 18991.01905797 -18846.56705015 entropy T*S EENTRO = 0.05027772 eigenvalues EBANDS = -2132.45450657 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25584844 eV energy without entropy = -383.30612616 energy(sigma->0) = -383.27260768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2742898E-03 (-0.6157530E-06) number of electron 184.0000115 magnetization augmentation part 6.1461497 magnetization Broyden mixing: rms(total) = 0.39465E-03 rms(broyden)= 0.39415E-03 rms(prec ) = 0.47052E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6550 8.2456 5.1137 2.6713 2.6713 1.9942 1.1064 1.1064 1.1679 1.1679 1.0966 1.0966 0.9659 0.9659 0.3023 0.3023 0.8623 0.8623 0.8945 0.7828 0.7828 0.5960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.80764953 -Hartree energ DENC = -20935.76627182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38635812 PAW double counting = 18990.74711643 -18846.29516503 entropy T*S EENTRO = 0.05028484 eigenvalues EBANDS = -2132.42780039 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25612273 eV energy without entropy = -383.30640757 energy(sigma->0) = -383.27288434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1955212E-03 (-0.7462994E-06) number of electron 184.0000115 magnetization augmentation part 6.1462020 magnetization Broyden mixing: rms(total) = 0.31222E-03 rms(broyden)= 0.31189E-03 rms(prec ) = 0.36886E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6769 8.2575 5.4778 2.7707 2.6359 2.0815 1.4356 1.4356 1.2360 1.2360 1.0974 1.0974 0.3023 0.3023 0.9380 0.9380 0.8675 0.8675 0.8643 0.8643 0.7950 0.7950 0.5955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.80764953 -Hartree energ DENC = -20935.77565546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38574557 PAW double counting = 18989.97922063 -18845.52717293 entropy T*S EENTRO = 0.05029788 eigenvalues EBANDS = -2132.41810907 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25631825 eV energy without entropy = -383.30661613 energy(sigma->0) = -383.27308421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1212650E-03 (-0.4097022E-06) number of electron 184.0000115 magnetization augmentation part 6.1462092 magnetization Broyden mixing: rms(total) = 0.24995E-03 rms(broyden)= 0.24939E-03 rms(prec ) = 0.28180E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6976 8.4420 5.7455 3.1862 2.5880 2.1912 1.9000 1.2941 1.0525 1.0525 1.1709 1.1709 1.0129 1.0129 0.3023 0.3023 0.8789 0.8789 0.9122 0.9122 0.8078 0.8078 0.8264 0.5959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.80764953 -Hartree energ DENC = -20935.80079939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38600578 PAW double counting = 18989.85503666 -18845.40294999 entropy T*S EENTRO = 0.05027648 eigenvalues EBANDS = -2132.39336418 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25643951 eV energy without entropy = -383.30671600 energy(sigma->0) = -383.27319834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.6496102E-04 (-0.2327591E-06) number of electron 184.0000115 magnetization augmentation part 6.1462082 magnetization Broyden mixing: rms(total) = 0.26709E-03 rms(broyden)= 0.26681E-03 rms(prec ) = 0.29531E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7227 8.6540 5.9217 3.5843 2.3736 2.3736 2.2075 1.2142 1.2142 1.2860 1.2860 0.3023 0.3023 1.0043 1.0043 1.0048 1.0048 0.8732 0.8732 0.9176 0.8645 0.8645 0.8094 0.8094 0.5957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.80764953 -Hartree energ DENC = -20935.81819309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38607133 PAW double counting = 18989.83799580 -18845.38592348 entropy T*S EENTRO = 0.05026838 eigenvalues EBANDS = -2132.37607854 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25650448 eV energy without entropy = -383.30677285 energy(sigma->0) = -383.27326060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2868688E-04 (-0.1955404E-06) number of electron 184.0000115 magnetization augmentation part 6.1461957 magnetization Broyden mixing: rms(total) = 0.14859E-03 rms(broyden)= 0.14838E-03 rms(prec ) = 0.16450E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7171 8.7206 6.1208 3.7535 2.4113 2.4113 2.1673 1.1702 1.1702 1.2237 1.2237 1.1853 1.1853 1.0381 1.0381 0.3023 0.3023 0.9449 0.9449 0.8699 0.8699 0.8460 0.8460 0.7935 0.7935 0.5957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.80764953 -Hartree energ DENC = -20935.82899553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38625508 PAW double counting = 18989.97710599 -18845.52509222 entropy T*S EENTRO = 0.05027800 eigenvalues EBANDS = -2132.36543961 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25653316 eV energy without entropy = -383.30681117 energy(sigma->0) = -383.27329250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1164624E-04 (-0.6991706E-07) number of electron 184.0000115 magnetization augmentation part 6.1461898 magnetization Broyden mixing: rms(total) = 0.85127E-04 rms(broyden)= 0.84553E-04 rms(prec ) = 0.95820E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7088 8.7457 6.3176 3.9004 2.5073 2.5073 1.6254 1.6254 1.1269 1.1269 1.3923 0.3023 0.3023 1.1442 1.1442 1.0855 1.0855 0.9876 0.9876 0.8771 0.8771 0.8407 0.8528 0.8528 0.8098 0.8098 0.5957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.80764953 -Hartree energ DENC = -20935.83142507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38626880 PAW double counting = 18989.95876189 -18845.50673897 entropy T*S EENTRO = 0.05028723 eigenvalues EBANDS = -2132.36305381 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25654481 eV energy without entropy = -383.30683204 energy(sigma->0) = -383.27330722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.7544135E-05 (-0.3073125E-07) number of electron 184.0000115 magnetization augmentation part 6.1461898 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14577.80764953 -Hartree energ DENC = -20935.83275014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38626331 PAW double counting = 18989.96749433 -18845.51547174 entropy T*S EENTRO = 0.05029020 eigenvalues EBANDS = -2132.36173345 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25655235 eV energy without entropy = -383.30684255 energy(sigma->0) = -383.27331575 -------------------------------------------------------------------------------------------------------- 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 -57.5385 2 -57.4295 3 -57.9485 4 -57.6949 5 -57.4625 6 -58.0262 7 -93.0530 8 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-.184E+01 0.554E+01 -.419E+01 -.104E-04 0.269E-05 0.473E-05 ----------------------------------------------------------------------------------------------- 0.303E+02 -.540E+02 -.344E+02 0.234E-12 0.114E-12 0.547E-12 -.303E+02 0.539E+02 0.344E+02 -.744E-03 -.709E-03 -.229E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.43050 10.54035 4.85510 -0.054594 -0.020222 0.002363 7.98471 7.92461 4.14982 -0.027932 -0.051294 -0.021028 4.08500 9.11048 3.38514 -0.028631 0.014106 -0.000888 19.55979 12.81687 7.32234 -0.041935 0.124684 0.041517 16.73952 11.62766 7.63713 -0.088474 -0.204456 -0.207151 17.89786 15.51793 7.31126 0.024704 -0.038498 -0.003860 8.03580 9.78709 4.23613 0.031877 0.038168 0.075724 5.02828 10.70670 3.65082 -0.026666 -0.057171 0.059398 10.74751 10.78515 5.37513 0.049295 0.023205 -0.035052 13.31986 9.45469 5.21400 0.197559 -0.293694 0.117903 11.19901 8.42565 7.24542 0.036455 0.005547 -0.016184 18.34300 11.53214 6.71324 -0.128864 0.047039 -0.314468 19.35819 14.54156 6.63567 -0.071910 -0.013042 -0.085935 19.13004 8.44424 6.55308 0.126399 -0.026980 0.180569 17.14871 6.42215 5.48819 0.226046 0.255500 0.102705 17.00323 7.33033 8.40410 0.072008 -0.008057 0.393125 8.41762 10.40394 2.75008 0.085637 -0.030176 0.070572 9.20257 10.23933 5.32070 -0.323312 -0.097999 -0.064448 5.75031 11.24234 2.24091 -0.095442 0.127007 -0.191379 3.96276 11.91110 4.08910 -0.161919 -0.016712 0.037229 17.99817 11.71036 5.09474 0.175521 0.043514 0.071841 18.91366 10.01653 6.98004 0.113317 -0.094635 0.003632 19.19680 14.30465 4.98250 0.071462 -0.025171 0.079376 20.75718 15.42206 6.84414 -0.011141 -0.224657 -0.322186 11.76092 9.48648 5.95882 -0.241907 -0.061593 0.083848 10.33875 9.19316 8.52869 0.193295 0.052692 0.067704 13.72861 11.12355 5.08275 0.179528 -0.131186 -0.022919 17.74882 7.42655 6.82858 -0.046447 -0.182997 -0.536258 18.06522 7.70822 9.71372 0.167918 0.450236 0.132823 18.18543 5.16363 4.90966 -0.438783 -0.030604 0.405774 6.08663 9.97729 5.73898 -0.015676 -0.011310 0.015778 6.67700 11.55597 5.21043 0.005331 0.019416 -0.005848 7.67447 10.85364 2.30307 -0.093796 0.045155 -0.063568 7.82024 7.45737 5.13223 0.007702 0.021979 0.002822 8.93253 7.53771 3.74547 0.004057 0.006472 0.012069 7.18112 7.59433 3.47231 0.014358 -0.011990 0.013843 3.28945 9.24249 2.63611 -0.017271 -0.015733 -0.010564 3.61501 8.76816 4.32084 -0.008898 -0.004587 -0.002033 4.74287 8.30126 3.03491 0.019490 0.019602 -0.006220 5.18201 11.70110 1.59577 0.123664 -0.093988 0.128973 3.11232 11.64073 4.47360 0.104190 0.043280 -0.051987 11.23083 11.18703 4.02984 -0.127403 0.015519 -0.041789 10.76054 11.95142 6.31501 0.024486 -0.054763 -0.038213 14.20222 8.60667 6.07513 0.058668 -0.059014 0.028493 13.39441 8.88175 3.82968 -0.108199 0.053500 0.046081 10.25594 7.42130 6.67878 -0.018904 -0.025187 -0.003976 12.39907 7.75983 7.83269 -0.014509 0.042293 -0.057320 9.39409 9.52167 8.36756 -0.213734 0.033461 -0.059717 10.81088 9.81178 9.18745 0.031167 -0.081526 -0.072173 14.63958 11.31795 4.68899 0.364785 0.318433 -0.275450 13.60208 11.66275 5.93143 0.087826 0.200354 0.262325 19.39084 12.84635 8.41273 0.142171 0.080021 0.058027 20.61351 12.52331 7.16494 -0.122739 -0.037129 -0.053165 18.41831 12.48678 4.66737 -0.060367 -0.042073 0.106173 16.82893 11.61019 8.72774 0.027104 -0.061731 0.121928 16.21486 10.71689 7.30309 -0.270344 0.089349 0.192440 16.14879 12.49886 7.33967 -0.135374 0.134190 -0.010357 17.86413 16.52768 6.87141 0.042895 -0.020666 -0.024313 17.95347 15.63931 8.40399 0.025466 -0.019098 0.030160 16.93161 15.03864 7.08705 0.080771 -0.053147 -0.014624 19.42043 15.04080 4.39193 -0.001646 0.030970 0.017687 20.76636 16.07589 7.54835 0.028669 0.319845 0.297406 19.45211 8.34425 5.10233 0.027193 -0.025785 -0.091920 20.30253 8.01782 7.37610 -0.035466 -0.079001 -0.071622 15.90057 5.78894 5.99465 -0.018695 0.003503 0.014529 16.90783 7.28996 4.29418 -0.003643 -0.049649 0.095849 15.88120 8.29908 8.53500 -0.062185 0.053765 -0.028188 16.49796 5.93685 8.58590 0.026469 0.003561 -0.032055 18.24305 8.69638 9.95428 -0.084223 -0.632229 -0.138744 18.88153 7.12987 9.92362 -0.163186 0.157212 -0.058056 18.91525 5.37881 4.25284 0.379186 0.129947 -0.355911 18.45596 4.38772 5.50867 -0.012453 -0.015775 0.018890 ----------------------------------------------------------------------------------- total drift: 0.005274 -0.030377 0.010245 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.2565523531 eV energy without entropy= -383.3068425543 energy(sigma->0) = -383.27331575 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.497 0.013 2.182 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.673 1.515 0.017 2.206 6 0.671 1.500 0.017 2.189 7 0.668 0.962 0.334 1.963 8 0.673 0.962 0.320 1.956 9 0.679 0.968 0.273 1.921 10 0.683 0.994 0.243 1.920 11 0.678 0.979 0.234 1.891 12 0.668 0.968 0.339 1.974 13 0.671 0.953 0.315 1.939 14 0.673 0.964 0.275 1.912 15 0.678 0.970 0.228 1.876 16 0.680 0.983 0.239 1.902 17 1.243 2.951 0.010 4.205 18 1.237 2.973 0.005 4.216 19 1.242 2.951 0.010 4.203 20 1.245 2.943 0.010 4.198 21 1.243 2.945 0.010 4.199 22 1.234 2.981 0.005 4.220 23 1.242 2.951 0.010 4.203 24 1.245 2.949 0.011 4.205 25 0.973 2.202 0.006 3.181 26 0.964 2.235 0.014 3.213 27 0.973 2.233 0.015 3.222 28 0.974 2.191 0.006 3.171 29 0.960 2.227 0.013 3.201 30 0.964 2.240 0.014 3.218 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.156 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 0.153 0.006 0.000 0.159 41 0.154 0.006 0.000 0.160 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.152 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.151 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.162 0.004 0.000 0.166 49 0.160 0.004 0.000 0.165 50 0.163 0.004 0.000 0.167 51 0.163 0.004 0.000 0.167 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.148 0.006 0.000 0.155 55 0.163 0.002 0.000 0.165 56 0.160 0.002 0.000 0.163 57 0.163 0.002 0.000 0.166 58 0.161 0.002 0.000 0.163 59 0.162 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.157 0.006 0.000 0.164 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.151 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.157 0.004 0.000 0.161 70 0.160 0.004 0.000 0.164 71 0.164 0.004 0.000 0.169 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.12 55.80 3.04 91.96 total amount of memory used by VASP MPI-rank0 563030. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7998. 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): 692.980 User time (sec): 619.328 System time (sec): 73.652 Elapsed time (sec): 695.143 Maximum memory used (kb): 1305184. Average memory used (kb): N/A Minor page faults: 400529 Major page faults: 0 Voluntary context switches: 13413