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 11:37:02 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 1.86 3 0.136 0.455 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 1.10 13 1.87 12 1.87 5 0.558 0.582 0.510- 57 1.09 55 1.10 56 1.11 12 1.86 6 0.597 0.776 0.487- 60 1.10 59 1.10 58 1.10 13 1.88 7 0.268 0.489 0.283- 17 1.65 18 1.66 2 1.86 1 1.88 8 0.168 0.535 0.244- 20 1.67 19 1.67 1 1.86 3 1.87 9 0.358 0.539 0.358- 42 1.49 43 1.50 18 1.64 25 1.75 10 0.444 0.472 0.347- 44 1.49 45 1.50 27 1.73 25 1.73 11 0.373 0.421 0.483- 46 1.49 47 1.49 26 1.73 25 1.76 12 0.612 0.577 0.448- 22 1.64 21 1.66 5 1.86 4 1.87 13 0.645 0.727 0.442- 24 1.67 23 1.67 4 1.87 6 1.88 14 0.638 0.422 0.437- 64 1.49 63 1.49 22 1.64 28 1.74 15 0.572 0.322 0.366- 65 1.49 66 1.49 30 1.74 28 1.76 16 0.567 0.367 0.561- 67 1.49 68 1.50 29 1.69 28 1.77 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 0.595 0.273- 41 0.97 8 1.67 21 0.600 0.586 0.340- 54 0.98 12 1.66 22 0.631 0.501 0.465- 12 1.64 14 1.64 23 0.640 0.715 0.332- 61 0.97 13 1.67 24 0.692 0.771 0.456- 62 0.97 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 1.02 49 1.02 11 1.73 27 0.457 0.556 0.337- 51 1.02 50 1.03 10 1.73 28 0.591 0.371 0.454- 14 1.74 15 1.76 16 1.77 29 0.602 0.385 0.647- 69 1.04 70 1.04 16 1.69 30 0.606 0.258 0.327- 72 1.01 71 1.01 15 1.74 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 0.232- 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 0.107- 19 0.97 41 0.104 0.582 0.298- 20 0.97 42 0.374 0.559 0.269- 9 1.49 43 0.359 0.597 0.421- 9 1.50 44 0.474 0.431 0.405- 10 1.49 45 0.446 0.443 0.255- 10 1.50 46 0.342 0.371 0.446- 11 1.49 47 0.413 0.388 0.522- 11 1.49 48 0.313 0.476 0.558- 26 1.02 49 0.360 0.491 0.613- 26 1.02 50 0.488 0.566 0.312- 27 1.03 51 0.452 0.584 0.394- 27 1.02 52 0.647 0.643 0.561- 4 1.10 53 0.687 0.627 0.478- 4 1.10 54 0.614 0.624 0.311- 21 0.98 55 0.562 0.581 0.583- 5 1.10 56 0.541 0.535 0.489- 5 1.11 57 0.538 0.625 0.490- 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 0.97 63 0.648 0.417 0.340- 14 1.49 64 0.677 0.401 0.491- 14 1.49 65 0.530 0.290 0.399- 15 1.49 66 0.563 0.365 0.286- 15 1.49 67 0.529 0.415 0.569- 16 1.49 68 0.550 0.297 0.572- 16 1.50 69 0.608 0.435 0.663- 29 1.04 70 0.629 0.356 0.662- 29 1.04 71 0.630 0.269 0.283- 30 1.01 72 0.615 0.219 0.367- 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) 0.214465920 0.526984320 0.323789940 0.266263570 0.396167700 0.276868360 0.136270280 0.455488430 0.225833230 0.652211250 0.641162970 0.488054230 0.558440240 0.581633190 0.510147440 0.596540110 0.775885990 0.487235990 0.267886190 0.489285730 0.282519290 0.167701490 0.535248670 0.243578360 0.358181630 0.539199190 0.358444960 0.443854660 0.472262570 0.347191800 0.373365980 0.421132750 0.483230430 0.611737370 0.576637180 0.447557070 0.645230620 0.727176370 0.442046350 0.637760740 0.422283670 0.437035180 0.571559750 0.321527640 0.366100610 0.566949440 0.366720320 0.561152470 0.280699170 0.519967820 0.183496010 0.306740860 0.512043390 0.354965490 0.191736620 0.562222210 0.149430510 0.132132630 0.595451750 0.272915920 0.599612580 0.585703380 0.340014840 0.630634620 0.500859230 0.465184440 0.639873550 0.715263580 0.332047940 0.691814900 0.771275520 0.455750990 0.391798380 0.474154810 0.397368370 0.344777540 0.459690500 0.568767120 0.456847920 0.556139070 0.337410280 0.591464880 0.371116010 0.454192050 0.601635950 0.385389310 0.646661400 0.606074980 0.257948880 0.327222850 0.202994070 0.498847830 0.382755070 0.222708040 0.577805430 0.347430930 0.255923760 0.542650120 0.153604890 0.260766520 0.372801420 0.342324890 0.297839350 0.376806290 0.249942670 0.239470620 0.379681480 0.231687240 0.109747190 0.462111150 0.175877880 0.120597730 0.438408280 0.288238810 0.158193670 0.415014000 0.202494160 0.172827450 0.585031620 0.106642590 0.103870790 0.581903170 0.298477880 0.374297990 0.559372250 0.268728840 0.358822230 0.597469500 0.421182190 0.473599590 0.430782910 0.404776770 0.446280240 0.443342210 0.255019740 0.341958490 0.370974100 0.445565540 0.413377060 0.388034860 0.522218700 0.313153700 0.476045030 0.557945730 0.360463220 0.490522040 0.612579350 0.487956760 0.566035260 0.312005080 0.452057450 0.583572660 0.393566760 0.646612820 0.642507960 0.560679440 0.687314560 0.626512840 0.477561260 0.613668960 0.624267590 0.311229930 0.561556280 0.580968480 0.583236240 0.541236470 0.535298810 0.488818830 0.538382860 0.624576330 0.489828950 0.595401290 0.826362640 0.457870570 0.598374260 0.781998410 0.560072960 0.564369190 0.751939580 0.472277370 0.647241060 0.752066550 0.292554230 0.692158470 0.804096020 0.503220580 0.648307960 0.417198490 0.339888800 0.676646230 0.400795150 0.491473500 0.529929970 0.289534980 0.399496820 0.563481100 0.364512170 0.286219480 0.529183550 0.414978200 0.568933380 0.549845560 0.296742340 0.572183520 0.608016310 0.434760280 0.663497210 0.629435140 0.356495410 0.661513690 0.630391570 0.269013900 0.283134650 0.614954460 0.219442930 0.366837170 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) 0.21446592 0.52698432 0.32378994 0.26626357 0.39616770 0.27686836 0.13627028 0.45548843 0.22583323 0.65221125 0.64116297 0.48805423 0.55844024 0.58163319 0.51014744 0.59654011 0.77588599 0.48723599 0.26788619 0.48928573 0.28251929 0.16770149 0.53524867 0.24357836 0.35818163 0.53919919 0.35844496 0.44385466 0.47226257 0.34719180 0.37336598 0.42113275 0.48323043 0.61173737 0.57663718 0.44755707 0.64523062 0.72717637 0.44204635 0.63776074 0.42228367 0.43703518 0.57155975 0.32152764 0.36610061 0.56694944 0.36672032 0.56115247 0.28069917 0.51996782 0.18349601 0.30674086 0.51204339 0.35496549 0.19173662 0.56222221 0.14943051 0.13213263 0.59545175 0.27291592 0.59961258 0.58570338 0.34001484 0.63063462 0.50085923 0.46518444 0.63987355 0.71526358 0.33204794 0.69181490 0.77127552 0.45575099 0.39179838 0.47415481 0.39736837 0.34477754 0.45969050 0.56876712 0.45684792 0.55613907 0.33741028 0.59146488 0.37111601 0.45419205 0.60163595 0.38538931 0.64666140 0.60607498 0.25794888 0.32722285 0.20299407 0.49884783 0.38275507 0.22270804 0.57780543 0.34743093 0.25592376 0.54265012 0.15360489 0.26076652 0.37280142 0.34232489 0.29783935 0.37680629 0.24994267 0.23947062 0.37968148 0.23168724 0.10974719 0.46211115 0.17587788 0.12059773 0.43840828 0.28823881 0.15819367 0.41501400 0.20249416 0.17282745 0.58503162 0.10664259 0.10387079 0.58190317 0.29847788 0.37429799 0.55937225 0.26872884 0.35882223 0.59746950 0.42118219 0.47359959 0.43078291 0.40477677 0.44628024 0.44334221 0.25501974 0.34195849 0.37097410 0.44556554 0.41337706 0.38803486 0.52221870 0.31315370 0.47604503 0.55794573 0.36046322 0.49052204 0.61257935 0.48795676 0.56603526 0.31200508 0.45205745 0.58357266 0.39356676 0.64661282 0.64250796 0.56067944 0.68731456 0.62651284 0.47756126 0.61366896 0.62426759 0.31122993 0.56155628 0.58096848 0.58323624 0.54123647 0.53529881 0.48881883 0.53838286 0.62457633 0.48982895 0.59540129 0.82636264 0.45787057 0.59837426 0.78199841 0.56007296 0.56436919 0.75193958 0.47227737 0.64724106 0.75206655 0.29255423 0.69215847 0.80409602 0.50322058 0.64830796 0.41719849 0.33988880 0.67664623 0.40079515 0.49147350 0.52992997 0.28953498 0.39949682 0.56348110 0.36451217 0.28621948 0.52918355 0.41497820 0.56893338 0.54984556 0.29674234 0.57218352 0.60801631 0.43476028 0.66349721 0.62943514 0.35649541 0.66151369 0.63039157 0.26901390 0.28313465 0.61495446 0.21944293 0.36683717 position of ions in cartesian coordinates (Angst): 6.43397760 10.53968640 4.85684910 7.98790710 7.92335400 4.15302540 4.08810840 9.10976860 3.38749845 19.56633750 12.82325940 7.32081345 16.75320720 11.63266380 7.65221160 17.89620330 15.51771980 7.30853985 8.03658570 9.78571460 4.23778935 5.03104470 10.70497340 3.65367540 10.74544890 10.78398380 5.37667440 13.31563980 9.44525140 5.20787700 11.20097940 8.42265500 7.24845645 18.35212110 11.53274360 6.71335605 19.35691860 14.54352740 6.63069525 19.13282220 8.44567340 6.55552770 17.14679250 6.43055280 5.49150915 17.00848320 7.33440640 8.41728705 8.42097510 10.39935640 2.75244015 9.20222580 10.24086780 5.32448235 5.75209860 11.24444420 2.24145765 3.96397890 11.90903500 4.09373880 17.98837740 11.71406760 5.10022260 18.91903860 10.01718460 6.97776660 19.19620650 14.30527160 4.98071910 20.75444700 15.42551040 6.83626485 11.75395140 9.48309620 5.96052555 10.34332620 9.19381000 8.53150680 13.70543760 11.12278140 5.06115420 17.74394640 7.42232020 6.81288075 18.04907850 7.70778620 9.69992100 18.18224940 5.15897760 4.90834275 6.08982210 9.97695660 5.74132605 6.68124120 11.55610860 5.21146395 7.67771280 10.85300240 2.30407335 7.82299560 7.45602840 5.13487335 8.93518050 7.53612580 3.74914005 7.18411860 7.59362960 3.47530860 3.29241570 9.24222300 2.63816820 3.61793190 8.76816560 4.32358215 4.74581010 8.30028000 3.03741240 5.18482350 11.70063240 1.59963885 3.11612370 11.63806340 4.47716820 11.22893970 11.18744500 4.03093260 10.76466690 11.94939000 6.31773285 14.20798770 8.61565820 6.07165155 13.38840720 8.86684420 3.82529610 10.25875470 7.41948200 6.68348310 12.40131180 7.76069720 7.83328050 9.39461100 9.52090060 8.36918595 10.81389660 9.81044080 9.18869025 14.63870280 11.32070520 4.68007620 13.56172350 11.67145320 5.90350140 19.39838460 12.85015920 8.41019160 20.61943680 12.53025680 7.16341890 18.41006880 12.48535180 4.66844895 16.84668840 11.61936960 8.74854360 16.23709410 10.70597620 7.33228245 16.15148580 12.49152660 7.34743425 17.86203870 16.52725280 6.86805855 17.95122780 15.63996820 8.40109440 16.93107570 15.03879160 7.08416055 19.41723180 15.04133100 4.38831345 20.76475410 16.08192040 7.54830870 19.44923880 8.34396980 5.09833200 20.29938690 8.01590300 7.37210250 15.89789910 5.79069960 5.99245230 16.90443300 7.29024340 4.29329220 15.87550650 8.29956400 8.53400070 16.49536680 5.93484680 8.58275280 18.24048930 8.69520560 9.95245815 18.88305420 7.12990820 9.92270535 18.91174710 5.38027800 4.24701975 18.44863380 4.38885860 5.50255755 -------------------------------------------------------------------------------------------------------- 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 563061. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8029. 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 2423 Maximum index for augmentation-charges 1423 (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) : 0.1447480E+04 (-0.4422447E+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 = 14575.64027699 -Hartree energ DENC = -20092.64325819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.96139259 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04108763 eigenvalues EBANDS = -1105.36986430 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.47958691 eV energy without entropy = 1447.43849928 energy(sigma->0) = 1447.46589103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217366E+04 (-0.1140522E+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 = 14575.64027699 -Hartree energ DENC = -20092.64325819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.96139259 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05909511 eigenvalues EBANDS = -2322.75347361 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.11398508 eV energy without entropy = 230.05488997 energy(sigma->0) = 230.09428671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5945160E+03 (-0.5913537E+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 = 14575.64027699 -Hartree energ DENC = -20092.64325819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.96139259 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02690056 eigenvalues EBANDS = -2917.23724509 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.40198096 eV energy without entropy = -364.42888151 energy(sigma->0) = -364.41094781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6879210E+02 (-0.6853821E+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 = 14575.64027699 -Hartree energ DENC = -20092.64325819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.96139259 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02755720 eigenvalues EBANDS = -2986.03000189 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.19408111 eV energy without entropy = -433.22163832 energy(sigma->0) = -433.20326685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1556916E+01 (-0.1554116E+01) number of electron 184.0000094 magnetization augmentation part 8.2830764 magnetization Broyden mixing: rms(total) = 0.42688E+01 rms(broyden)= 0.42664E+01 rms(prec ) = 0.44289E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14575.64027699 -Hartree energ DENC = -20092.64325819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.96139259 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02789016 eigenvalues EBANDS = -2987.58725087 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.75099713 eV energy without entropy = -434.77888729 energy(sigma->0) = -434.76029385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4596018E+02 (-0.1495470E+02) number of electron 184.0000079 magnetization augmentation part 6.3830818 magnetization Broyden mixing: rms(total) = 0.20856E+01 rms(broyden)= 0.20848E+01 rms(prec ) = 0.21238E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1504 1.1504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14575.64027699 -Hartree energ DENC = -20521.74633332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.26322984 PAW double counting = 10144.26006544 -9998.77494609 entropy T*S EENTRO = 0.03347312 eigenvalues EBANDS = -2532.70828550 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.79081392 eV energy without entropy = -388.82428704 energy(sigma->0) = -388.80197163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3472970E+01 (-0.1305504E+01) number of electron 184.0000078 magnetization augmentation part 6.0937545 magnetization Broyden mixing: rms(total) = 0.10409E+01 rms(broyden)= 0.10407E+01 rms(prec ) = 0.10661E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2883 1.2883 1.2883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14575.64027699 -Hartree energ DENC = -20664.27394471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.45085659 PAW double counting = 15065.56044415 -14920.79018446 entropy T*S EENTRO = 0.02695887 eigenvalues EBANDS = -2394.17395676 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.31784373 eV energy without entropy = -385.34480260 energy(sigma->0) = -385.32683002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1460323E+01 (-0.2142076E+00) number of electron 184.0000077 magnetization augmentation part 6.1866800 magnetization Broyden mixing: rms(total) = 0.42986E+00 rms(broyden)= 0.42982E+00 rms(prec ) = 0.44897E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4739 2.2759 1.0729 1.0729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14575.64027699 -Hartree energ DENC = -20738.00368166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.44647973 PAW double counting = 17301.97828654 -17157.42174325 entropy T*S EENTRO = 0.02764822 eigenvalues EBANDS = -2322.76649253 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.85752037 eV energy without entropy = -383.88516859 energy(sigma->0) = -383.86673644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5679450E+00 (-0.8721306E-01) number of electron 184.0000077 magnetization augmentation part 6.1647735 magnetization Broyden mixing: rms(total) = 0.10982E+00 rms(broyden)= 0.10970E+00 rms(prec ) = 0.12945E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3297 2.2999 1.0274 1.0274 0.9641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14575.64027699 -Hartree energ DENC = -20821.71140194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.59428411 PAW double counting = 18991.57418244 -18847.31840415 entropy T*S EENTRO = 0.03863498 eigenvalues EBANDS = -2242.34885344 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28957542 eV energy without entropy = -383.32821040 energy(sigma->0) = -383.30245375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5988640E-01 (-0.2222782E-01) number of electron 184.0000077 magnetization augmentation part 6.1489599 magnetization Broyden mixing: rms(total) = 0.82169E-01 rms(broyden)= 0.82084E-01 rms(prec ) = 0.98941E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2262 2.2864 1.2220 0.9129 0.9129 0.7969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14575.64027699 -Hartree energ DENC = -20840.66753162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.11748969 PAW double counting = 19062.51089140 -18918.23103475 entropy T*S EENTRO = 0.03959341 eigenvalues EBANDS = -2223.88107974 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22968902 eV energy without entropy = -383.26928243 energy(sigma->0) = -383.24288683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2144691E-01 (-0.7588225E-02) number of electron 184.0000077 magnetization augmentation part 6.1475178 magnetization Broyden mixing: rms(total) = 0.65450E-01 rms(broyden)= 0.65365E-01 rms(prec ) = 0.82202E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2239 2.1239 1.7633 1.0661 1.0661 0.6621 0.6621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14575.64027699 -Hartree energ DENC = -20851.28819619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.30402940 PAW double counting = 19066.67092392 -18922.34951375 entropy T*S EENTRO = 0.04027409 eigenvalues EBANDS = -2213.46774215 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20824211 eV energy without entropy = -383.24851620 energy(sigma->0) = -383.22166680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2038765E-01 (-0.7766278E-02) number of electron 184.0000077 magnetization augmentation part 6.1494291 magnetization Broyden mixing: rms(total) = 0.54094E-01 rms(broyden)= 0.53958E-01 rms(prec ) = 0.68250E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3164 2.4701 2.4701 1.1175 1.1175 0.9634 0.5381 0.5381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14575.64027699 -Hartree energ DENC = -20867.47091568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.55750394 PAW double counting = 19045.68096218 -18901.30467972 entropy T*S EENTRO = 0.04477467 eigenvalues EBANDS = -2197.57748242 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18785445 eV energy without entropy = -383.23262912 energy(sigma->0) = -383.20277934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2363726E-01 (-0.4108630E-02) number of electron 184.0000077 magnetization augmentation part 6.1464406 magnetization Broyden mixing: rms(total) = 0.28929E-01 rms(broyden)= 0.28860E-01 rms(prec ) = 0.38762E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2807 2.6113 2.6113 1.1118 1.1118 0.8635 0.6941 0.6941 0.5478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14575.64027699 -Hartree energ DENC = -20891.06719781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96923037 PAW double counting = 19053.11869905 -18908.68759059 entropy T*S EENTRO = 0.04211514 eigenvalues EBANDS = -2174.42145594 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16421720 eV energy without entropy = -383.20633233 energy(sigma->0) = -383.17825557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2543559E-02 (-0.2304405E-02) number of electron 184.0000077 magnetization augmentation part 6.1422789 magnetization Broyden mixing: rms(total) = 0.33732E-01 rms(broyden)= 0.33657E-01 rms(prec ) = 0.41428E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2566 2.8637 2.5782 1.0707 1.0707 0.9740 0.9740 0.5905 0.5905 0.5972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14575.64027699 -Hartree energ DENC = -20900.59843884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08903573 PAW double counting = 19039.02595291 -18894.58445653 entropy T*S EENTRO = 0.04030215 eigenvalues EBANDS = -2165.02113877 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16676075 eV energy without entropy = -383.20706291 energy(sigma->0) = -383.18019481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4584745E-02 (-0.2162404E-02) number of electron 184.0000077 magnetization augmentation part 6.1421637 magnetization Broyden mixing: rms(total) = 0.25827E-01 rms(broyden)= 0.25704E-01 rms(prec ) = 0.31887E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2822 3.2785 2.5440 1.2602 1.2602 1.0495 1.0495 0.5996 0.5996 0.5904 0.5904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14575.64027699 -Hartree energ DENC = -20908.38656133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17100837 PAW double counting = 19023.67433324 -18879.22606728 entropy T*S EENTRO = 0.04262181 eigenvalues EBANDS = -2157.32866291 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17134550 eV energy without entropy = -383.21396731 energy(sigma->0) = -383.18555277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8131268E-02 (-0.6618080E-03) number of electron 184.0000077 magnetization augmentation part 6.1410778 magnetization Broyden mixing: rms(total) = 0.12285E-01 rms(broyden)= 0.12227E-01 rms(prec ) = 0.16660E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3933 4.0183 2.4311 2.1450 1.1395 1.1395 0.9893 0.9893 0.6826 0.6826 0.5545 0.5545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14575.64027699 -Hartree energ DENC = -20918.05017251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24738130 PAW double counting = 19002.77571706 -18858.31968685 entropy T*S EENTRO = 0.04009138 eigenvalues EBANDS = -2147.75478973 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17947677 eV energy without entropy = -383.21956815 energy(sigma->0) = -383.19284056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1130647E-01 (-0.4770585E-03) number of electron 184.0000077 magnetization augmentation part 6.1414019 magnetization Broyden mixing: rms(total) = 0.10492E-01 rms(broyden)= 0.10456E-01 rms(prec ) = 0.12848E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4572 5.0849 2.5074 2.3080 1.1155 1.1155 1.0565 1.0565 0.7526 0.7024 0.7024 0.5425 0.5425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14575.64027699 -Hartree energ DENC = -20926.77526461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31084367 PAW double counting = 18995.71177433 -18851.25394874 entropy T*S EENTRO = 0.04093572 eigenvalues EBANDS = -2139.10710618 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19078323 eV energy without entropy = -383.23171895 energy(sigma->0) = -383.20442847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6817009E-02 (-0.1780425E-03) number of electron 184.0000077 magnetization augmentation part 6.1415544 magnetization Broyden mixing: rms(total) = 0.65773E-02 rms(broyden)= 0.65453E-02 rms(prec ) = 0.79874E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4845 5.5000 2.4641 2.4641 1.2780 1.2780 1.0334 1.0334 0.9949 0.7112 0.7112 0.7443 0.5431 0.5431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14575.64027699 -Hartree energ DENC = -20930.62420338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31943042 PAW double counting = 18989.31719377 -18844.85537207 entropy T*S EENTRO = 0.03989870 eigenvalues EBANDS = -2135.27653027 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19760024 eV energy without entropy = -383.23749895 energy(sigma->0) = -383.21089981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8214507E-02 (-0.5477861E-04) number of electron 184.0000077 magnetization augmentation part 6.1415395 magnetization Broyden mixing: rms(total) = 0.34956E-02 rms(broyden)= 0.34876E-02 rms(prec ) = 0.45364E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5856 6.2769 2.8740 2.4052 1.7010 1.5967 1.1841 1.0469 1.0469 0.8799 0.7049 0.7049 0.5426 0.5426 0.6923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14575.64027699 -Hartree energ DENC = -20932.31543728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31823832 PAW double counting = 18996.88206760 -18852.42058131 entropy T*S EENTRO = 0.04027376 eigenvalues EBANDS = -2133.59235842 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20581475 eV energy without entropy = -383.24608851 energy(sigma->0) = -383.21923934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7922075E-02 (-0.5495103E-04) number of electron 184.0000077 magnetization augmentation part 6.1410898 magnetization Broyden mixing: rms(total) = 0.22626E-02 rms(broyden)= 0.22588E-02 rms(prec ) = 0.28073E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6037 6.8407 3.2265 2.2047 2.2047 1.2377 1.2377 0.9920 0.9920 0.9873 0.9873 0.7006 0.7006 0.5430 0.5430 0.6574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14575.64027699 -Hartree energ DENC = -20933.56884212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30638991 PAW double counting = 19004.08653024 -18859.62458080 entropy T*S EENTRO = 0.04012429 eigenvalues EBANDS = -2132.33534093 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21373683 eV energy without entropy = -383.25386111 energy(sigma->0) = -383.22711159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2149078E-02 (-0.7945818E-05) number of electron 184.0000077 magnetization augmentation part 6.1411789 magnetization Broyden mixing: rms(total) = 0.14749E-02 rms(broyden)= 0.14740E-02 rms(prec ) = 0.19166E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6616 7.2916 3.6101 2.2680 2.2680 1.4283 1.4283 1.0883 1.0883 1.0393 1.0393 0.8888 0.6978 0.6978 0.5430 0.5430 0.6657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14575.64027699 -Hartree energ DENC = -20933.91782538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30174347 PAW double counting = 19003.71239854 -18859.25008113 entropy T*S EENTRO = 0.04014339 eigenvalues EBANDS = -2131.98424738 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21588590 eV energy without entropy = -383.25602930 energy(sigma->0) = -383.22926703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2881587E-02 (-0.2042733E-04) number of electron 184.0000077 magnetization augmentation part 6.1413385 magnetization Broyden mixing: rms(total) = 0.19924E-02 rms(broyden)= 0.19897E-02 rms(prec ) = 0.22785E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6476 7.4267 3.9281 2.3493 2.3493 1.3185 1.3185 1.0980 1.0980 1.0629 1.0629 0.9258 0.9258 0.6982 0.6982 0.5429 0.5429 0.6634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14575.64027699 -Hartree energ DENC = -20934.17660354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29597173 PAW double counting = 19003.61302103 -18859.15066332 entropy T*S EENTRO = 0.04019102 eigenvalues EBANDS = -2131.72266700 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21876749 eV energy without entropy = -383.25895851 energy(sigma->0) = -383.23216450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6992421E-03 (-0.2513769E-05) number of electron 184.0000077 magnetization augmentation part 6.1412377 magnetization Broyden mixing: rms(total) = 0.81503E-03 rms(broyden)= 0.81197E-03 rms(prec ) = 0.99748E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6876 7.6738 4.1494 2.4142 2.4142 1.5257 1.5257 1.3451 1.3451 1.1107 1.1107 0.9552 0.6978 0.6978 0.5429 0.5429 0.8300 0.8300 0.6660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14575.64027699 -Hartree energ DENC = -20934.25804012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29595757 PAW double counting = 19004.74400241 -18860.28182800 entropy T*S EENTRO = 0.04008929 eigenvalues EBANDS = -2131.64163046 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21946673 eV energy without entropy = -383.25955602 energy(sigma->0) = -383.23282983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8041226E-03 (-0.5841424E-05) number of electron 184.0000077 magnetization augmentation part 6.1411421 magnetization Broyden mixing: rms(total) = 0.77291E-03 rms(broyden)= 0.77174E-03 rms(prec ) = 0.87179E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7161 8.0375 4.9314 2.5616 2.5616 1.5498 1.5498 1.1130 1.1130 1.2138 1.0458 1.0458 0.6978 0.6978 0.5429 0.5429 0.9129 0.9129 0.9072 0.6683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14575.64027699 -Hartree energ DENC = -20934.34504739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29564612 PAW double counting = 19004.63441777 -18860.17225323 entropy T*S EENTRO = 0.04008724 eigenvalues EBANDS = -2131.55510395 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22027086 eV energy without entropy = -383.26035809 energy(sigma->0) = -383.23363327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3316445E-03 (-0.1172522E-05) number of electron 184.0000077 magnetization augmentation part 6.1411165 magnetization Broyden mixing: rms(total) = 0.37362E-03 rms(broyden)= 0.37305E-03 rms(prec ) = 0.45901E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7182 8.1761 5.0080 2.6376 2.5347 1.6573 1.6573 1.1826 1.1826 1.2086 1.2086 1.0742 1.0742 0.6974 0.6974 0.5429 0.5429 0.9695 0.8229 0.8229 0.6671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14575.64027699 -Hartree energ DENC = -20934.36315670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29468440 PAW double counting = 19004.43507250 -18859.97292919 entropy T*S EENTRO = 0.04006215 eigenvalues EBANDS = -2131.53631824 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22060250 eV energy without entropy = -383.26066465 energy(sigma->0) = -383.23395655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1958013E-03 (-0.1299411E-05) number of electron 184.0000077 magnetization augmentation part 6.1411769 magnetization Broyden mixing: rms(total) = 0.54766E-03 rms(broyden)= 0.54712E-03 rms(prec ) = 0.60535E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7350 8.3578 5.3773 2.9486 2.6090 2.0056 1.5673 1.0870 1.0870 1.3059 1.3059 1.0662 1.0662 0.5429 0.5429 0.6975 0.6975 1.0233 0.8458 0.8458 0.7855 0.6690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14575.64027699 -Hartree energ DENC = -20934.39436634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29473368 PAW double counting = 19003.95834279 -18859.49609367 entropy T*S EENTRO = 0.04004645 eigenvalues EBANDS = -2131.50544380 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22079830 eV energy without entropy = -383.26084475 energy(sigma->0) = -383.23414712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1468614E-03 (-0.3698932E-06) number of electron 184.0000077 magnetization augmentation part 6.1411826 magnetization Broyden mixing: rms(total) = 0.37249E-03 rms(broyden)= 0.37238E-03 rms(prec ) = 0.40484E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7698 8.6121 5.6555 3.3802 2.4776 2.2496 1.5923 1.5923 1.0745 1.0745 1.2241 1.0895 1.0895 0.5429 0.5429 0.6974 0.6974 1.0481 1.0481 0.9336 0.8225 0.8225 0.6675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14575.64027699 -Hartree energ DENC = -20934.41034103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29471713 PAW double counting = 19003.59772578 -18859.13550102 entropy T*S EENTRO = 0.04005568 eigenvalues EBANDS = -2131.48958429 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22094516 eV energy without entropy = -383.26100084 energy(sigma->0) = -383.23429706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.6847066E-04 (-0.5503288E-06) number of electron 184.0000077 magnetization augmentation part 6.1411531 magnetization Broyden mixing: rms(total) = 0.17117E-03 rms(broyden)= 0.17070E-03 rms(prec ) = 0.19273E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7391 8.5948 5.7870 3.4162 2.5039 2.2292 1.6186 1.6186 1.0803 1.0803 1.1263 1.1263 0.5429 0.5429 0.6975 0.6975 1.0593 1.0593 0.9934 0.9934 0.8995 0.8995 0.6671 0.7648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14575.64027699 -Hartree energ DENC = -20934.42567757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29502440 PAW double counting = 19003.76471435 -18859.30255557 entropy T*S EENTRO = 0.04005873 eigenvalues EBANDS = -2131.47456057 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22101363 eV energy without entropy = -383.26107237 energy(sigma->0) = -383.23436654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2612208E-04 (-0.1974449E-06) number of electron 184.0000077 magnetization augmentation part 6.1411414 magnetization Broyden mixing: rms(total) = 0.24145E-03 rms(broyden)= 0.24139E-03 rms(prec ) = 0.25524E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7520 8.6964 5.9671 3.5527 2.4339 2.4339 1.8471 1.3190 1.3190 1.4664 1.0089 1.0089 1.1004 1.1004 0.5429 0.5429 0.6975 0.6975 1.1082 1.0211 1.0211 0.8716 0.8121 0.8121 0.6674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14575.64027699 -Hartree energ DENC = -20934.43068020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29506211 PAW double counting = 19003.81838713 -18859.35624928 entropy T*S EENTRO = 0.04006036 eigenvalues EBANDS = -2131.46960245 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22103976 eV energy without entropy = -383.26110012 energy(sigma->0) = -383.23439321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.2280996E-04 (-0.7863396E-07) number of electron 184.0000077 magnetization augmentation part 6.1411344 magnetization Broyden mixing: rms(total) = 0.24403E-03 rms(broyden)= 0.24399E-03 rms(prec ) = 0.25606E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8049 8.7760 6.4117 4.1217 2.7171 2.4434 1.9018 1.5430 1.5430 1.0622 1.0622 1.1510 1.1510 1.2456 1.2456 1.0731 1.0731 0.5429 0.5429 0.6975 0.6975 0.9655 0.8272 0.8272 0.6674 0.8329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14575.64027699 -Hartree energ DENC = -20934.43726794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29510695 PAW double counting = 19003.88095845 -18859.41884538 entropy T*S EENTRO = 0.04006297 eigenvalues EBANDS = -2131.46306021 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22106257 eV energy without entropy = -383.26112554 energy(sigma->0) = -383.23441689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1755882E-04 (-0.1424089E-06) number of electron 184.0000077 magnetization augmentation part 6.1411570 magnetization Broyden mixing: rms(total) = 0.62791E-04 rms(broyden)= 0.62571E-04 rms(prec ) = 0.70160E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8065 8.7571 6.7758 4.2803 2.7899 2.4531 1.8906 1.8906 1.4427 1.4427 1.0574 1.0574 1.1837 1.1837 1.1443 1.1443 0.5429 0.5429 0.6975 0.6975 1.0307 1.0307 0.9129 0.8274 0.8274 0.6674 0.6982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14575.64027699 -Hartree energ DENC = -20934.43792650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29483936 PAW double counting = 19003.70671601 -18859.24454706 entropy T*S EENTRO = 0.04005773 eigenvalues EBANDS = -2131.46220226 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22108013 eV energy without entropy = -383.26113786 energy(sigma->0) = -383.23443270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4669082E-05 (-0.1026313E-06) number of electron 184.0000077 magnetization augmentation part 6.1411570 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14575.64027699 -Hartree energ DENC = -20934.43754401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29480036 PAW double counting = 19003.70930772 -18859.24713753 entropy T*S EENTRO = 0.04005504 eigenvalues EBANDS = -2131.46254896 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22108479 eV energy without entropy = -383.26113984 energy(sigma->0) = -383.23443648 -------------------------------------------------------------------------------------------------------- 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 -57.5263 2 -57.4063 3 -57.9445 4 -57.7073 5 -57.4736 6 -58.0259 7 -93.0261 8 -93.4682 9 -92.9355 10 -92.7141 11 -92.7353 12 -93.1630 13 -93.6171 14 -93.1705 15 -92.8216 16 -92.8516 17 -79.3729 18 -79.6541 19 -80.3964 20 -80.2023 21 -79.5657 22 -79.8788 23 -80.4745 24 -80.3067 25 -71.8958 26 -72.1677 27 -72.1454 28 -71.9592 29 -72.4908 30 -72.2074 31 -41.6789 32 -41.5748 33 -43.4403 34 -41.1994 35 -41.1623 36 -41.2569 37 -41.7446 38 -41.7825 39 -41.7123 40 -44.7205 41 -44.6516 42 -39.6072 43 -39.7285 44 -39.6421 45 -39.7092 46 -39.6703 47 -39.7717 48 -42.8727 49 -42.8942 50 -42.7106 51 -42.9342 52 -41.8537 53 -41.7173 54 -43.6245 55 -41.3679 56 -41.2264 57 -41.4145 58 -41.7994 59 -41.8314 60 -41.7606 61 -44.8046 62 -44.7582 63 -39.9168 64 -39.8764 65 -39.8526 66 -39.7849 67 -39.7545 68 -39.7982 69 -42.9936 70 -42.9798 71 -43.0184 72 -43.0455 E-fermi : -5.1257 XC(G=0): -1.0305 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0490 2.00000 2 -24.9668 2.00000 3 -24.5229 2.00000 4 -24.4159 2.00000 5 -24.2113 2.00000 6 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-0.003 8.435 -0.002 0.005 -18.640 0.003 0.003 0.004 0.005 -0.002 8.428 -0.010 0.003 -18.626 total augmentation occupancy for first ion, spin component: 1 7.301 -3.101 0.097 0.196 -0.032 0.014 0.031 -0.005 -3.101 1.345 -0.074 -0.156 0.033 -0.008 -0.017 0.003 0.097 -0.074 1.593 -0.000 -0.007 0.138 -0.003 0.005 0.196 -0.156 -0.000 1.590 0.004 -0.003 0.132 -0.002 -0.032 0.033 -0.007 0.004 1.613 0.005 -0.002 0.125 0.014 -0.008 0.138 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.132 -0.002 -0.000 0.011 -0.000 -0.005 0.003 0.005 -0.002 0.125 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 4832.79615 4168.05984 5574.77157 619.41899 -476.58274 1255.18016 Hartree 6815.39102 6290.70894 7828.34426 543.77456 -409.40432 1228.66923 E(xc) -723.85853 -724.21421 -724.10663 0.16901 -0.28704 -0.19663 Local -13633.62543-12449.34236-15375.95305 -1159.96538 866.51906 -2489.91552 n-local -64.99334 -61.64068 -63.87970 -0.67441 0.77247 -1.25925 augment 10.79331 10.24673 9.95951 -0.28570 1.38358 0.02280 Kinetic 2743.10573 2741.81401 2726.94476 -1.48411 16.86409 8.30274 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.6283613 -11.6049971 -11.1565302 0.9529620 -0.7348941 0.8035261 in kB -1.3579986 -2.0659181 -1.9860822 0.1696460 -0.1308256 0.1430435 external PRESSURE = -1.8033330 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 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-.187E+01 0.569E+01 -.430E+01 -.304E-05 0.274E-04 0.177E-04 ----------------------------------------------------------------------------------------------- 0.297E+02 -.526E+02 -.333E+02 0.142E-13 0.426E-13 0.711E-14 -.296E+02 0.526E+02 0.333E+02 -.285E-03 -.123E-02 0.135E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.43398 10.53969 4.85685 -0.090217 -0.000843 0.014776 7.98791 7.92335 4.15303 -0.050502 -0.046589 -0.026804 4.08811 9.10977 3.38750 -0.040004 0.003685 -0.008505 19.56634 12.82326 7.32081 -0.053666 0.025473 -0.010216 16.75321 11.63266 7.65221 -0.062694 -0.444997 -0.085846 17.89620 15.51772 7.30854 0.048713 -0.023316 -0.007195 8.03659 9.78571 4.23779 0.103895 0.033122 0.131117 5.03104 10.70497 3.65368 -0.010359 0.009243 0.011289 10.74545 10.78398 5.37667 0.121916 0.034418 -0.051155 13.31564 9.44525 5.20788 0.064363 -0.101191 0.139902 11.20098 8.42265 7.24846 -0.007706 0.082688 -0.009104 18.35212 11.53274 6.71336 -0.259869 0.175893 -0.212042 19.35692 14.54353 6.63070 -0.070424 0.021355 -0.015443 19.13282 8.44567 6.55553 -0.067555 -0.160357 -0.118210 17.14679 6.43055 5.49151 0.217881 -0.169532 -0.212704 17.00848 7.33441 8.41729 -0.575988 -0.298527 -0.719438 8.42098 10.39936 2.75244 -0.010631 0.041540 -0.018729 9.20223 10.24087 5.32448 -0.438575 -0.125836 -0.092049 5.75210 11.24444 2.24146 -0.008031 0.004674 0.001480 3.96398 11.90904 4.09374 -0.032154 -0.005042 -0.021376 17.98838 11.71407 5.10022 0.176940 -0.015885 0.085769 18.91904 10.01718 6.97777 0.136203 -0.102553 0.052686 19.19621 14.30527 4.98072 0.064822 -0.021834 -0.003909 20.75445 15.42551 6.83626 0.026261 0.065963 -0.038132 11.75395 9.48310 5.96053 -0.054616 -0.094596 0.003886 10.34333 9.19381 8.53151 -0.012092 0.002039 -0.032724 13.70544 11.12278 5.06115 0.774033 -0.052771 -0.223723 17.74395 7.42232 6.81288 0.096552 0.166770 0.218699 18.04908 7.70779 9.69992 1.423763 0.492710 1.007489 18.18225 5.15898 4.90834 -0.549209 0.470302 0.119839 6.08982 9.97696 5.74133 -0.010273 -0.003290 0.007019 6.68124 11.55611 5.21146 0.000540 -0.002473 -0.012700 7.67771 10.85300 2.30407 -0.005770 -0.008275 -0.011376 7.82300 7.45603 5.13487 0.005080 0.018476 0.014773 8.93518 7.53613 3.74914 0.017705 0.006018 0.004881 7.18412 7.59363 3.47531 0.016458 -0.016728 0.013873 3.29242 9.24222 2.63817 -0.009033 -0.017898 -0.002080 3.61793 8.76817 4.32358 -0.006915 -0.004847 -0.007668 4.74581 8.30028 3.03741 0.016823 0.019889 -0.005151 5.18482 11.70063 1.59964 0.010128 -0.001262 -0.000599 3.11612 11.63806 4.47717 -0.006220 0.009471 -0.002625 11.22894 11.18745 4.03093 -0.149534 0.008256 -0.025726 10.76467 11.94939 6.31773 0.018010 -0.047951 -0.037452 14.20799 8.61566 6.07165 0.074533 -0.091367 0.051794 13.38841 8.86684 3.82530 -0.107081 0.041994 0.062093 10.25875 7.41948 6.68348 -0.043271 -0.060532 -0.002205 12.40131 7.76070 7.83328 0.022264 0.017697 -0.041653 9.39461 9.52090 8.36919 -0.063586 -0.011078 -0.028960 10.81390 9.81044 9.18869 0.080723 -0.005207 0.002953 14.63870 11.32071 4.68008 -0.234528 0.186341 -0.013396 13.56172 11.67145 5.90350 0.112053 0.145159 0.203395 19.39838 12.85016 8.41019 0.126966 0.087288 0.087628 20.61944 12.53026 7.16342 -0.092652 -0.025051 -0.061870 18.41007 12.48535 4.66845 -0.034919 0.009422 0.072117 16.84669 11.61937 8.74854 0.025546 -0.020494 -0.067907 16.23709 10.70598 7.33228 -0.229828 0.222851 0.213212 16.15149 12.49153 7.34743 -0.165013 0.165510 -0.008436 17.86204 16.52725 6.86806 0.042952 -0.020002 -0.022924 17.95123 15.63997 8.40109 0.029327 -0.021703 0.031347 16.93108 15.03879 7.08416 0.049574 -0.069213 -0.019711 19.41723 15.04133 4.38831 -0.008178 0.012186 0.032897 20.76475 16.08192 7.54831 0.019277 0.053311 0.012641 19.44924 8.34397 5.09833 0.044933 -0.007192 -0.002850 20.29939 8.01590 7.37210 0.042480 -0.108600 0.016736 15.89790 5.79070 5.99245 -0.009176 0.025540 0.017561 16.90443 7.29024 4.29329 -0.002948 -0.033299 0.073899 15.87551 8.29956 8.53400 0.021490 0.017125 -0.019071 16.49537 5.93485 8.58275 0.084459 0.099968 -0.003361 18.24049 8.69521 9.95246 -0.198393 -0.746213 -0.194079 18.88305 7.12991 9.92271 -0.703237 0.432302 -0.207995 18.91175 5.38028 4.24702 0.256622 0.066281 -0.220310 18.44863 4.38886 5.50256 0.101560 -0.288415 0.221659 ----------------------------------------------------------------------------------- total drift: 0.016332 -0.034335 0.014355 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.2210847942 eV energy without entropy= -383.2611398369 energy(sigma->0) = -383.23443648 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.506 0.017 2.195 3 0.672 1.504 0.017 2.193 4 0.672 1.494 0.013 2.179 5 0.673 1.510 0.017 2.200 6 0.671 1.501 0.017 2.189 7 0.668 0.963 0.334 1.965 8 0.673 0.961 0.319 1.953 9 0.679 0.970 0.274 1.924 10 0.683 0.990 0.240 1.912 11 0.679 0.981 0.235 1.894 12 0.667 0.967 0.339 1.974 13 0.672 0.955 0.317 1.943 14 0.673 0.964 0.274 1.911 15 0.678 0.974 0.231 1.883 16 0.681 0.987 0.243 1.911 17 1.244 2.950 0.010 4.204 18 1.237 2.974 0.005 4.216 19 1.242 2.952 0.010 4.204 20 1.245 2.944 0.010 4.199 21 1.243 2.946 0.010 4.200 22 1.234 2.983 0.005 4.221 23 1.241 2.952 0.010 4.204 24 1.245 2.945 0.011 4.201 25 0.973 2.201 0.006 3.180 26 0.963 2.235 0.014 3.213 27 0.973 2.221 0.015 3.210 28 0.974 2.189 0.006 3.169 29 0.963 2.227 0.013 3.202 30 0.963 2.239 0.014 3.216 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 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.152 44 0.152 0.001 0.000 0.153 45 0.151 0.001 0.000 0.151 46 0.153 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.158 0.004 0.000 0.162 51 0.162 0.004 0.000 0.166 52 0.160 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.149 0.006 0.000 0.155 55 0.162 0.002 0.000 0.164 56 0.160 0.002 0.000 0.162 57 0.164 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 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.153 0.001 0.000 0.154 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 0.152 68 0.151 0.001 0.000 0.152 69 0.156 0.004 0.000 0.159 70 0.155 0.004 0.000 0.159 71 0.163 0.004 0.000 0.168 72 0.164 0.004 0.000 0.168 -------------------------------------------------- tot 33.11 55.79 3.05 91.95 total amount of memory used by VASP MPI-rank0 563061. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8029. 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): 693.039 User time (sec): 625.636 System time (sec): 67.403 Elapsed time (sec): 693.029 Maximum memory used (kb): 1305336. Average memory used (kb): N/A Minor page faults: 372417 Major page faults: 0 Voluntary context switches: 12073