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 01:29:21 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 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 0.360 0.551 0.414- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.356 0.440 0.559- 36 1.10 35 1.10 34 1.10 7 1.87 3 0.453 0.482 0.395- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.631 0.641 0.349- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.599 0.547 0.502- 56 1.10 57 1.10 55 1.10 12 1.87 6 0.643 0.747 0.503- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.337 0.525 0.524- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.422 0.562 0.409- 20 1.66 19 1.69 1 1.86 3 1.87 9 0.231 0.528 0.559- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.189 0.441 0.700- 45 1.49 44 1.49 27 1.73 25 1.76 11 0.212 0.382 0.518- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.588 0.579 0.387- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.625 0.730 0.386- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.582 0.454 0.247- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.551 0.319 0.313- 66 1.49 65 1.50 30 1.72 28 1.76 16 0.649 0.350 0.315- 68 1.49 67 1.49 29 1.72 28 1.75 17 0.350 0.582 0.600- 33 0.98 7 1.66 18 0.282 0.523 0.517- 9 1.64 7 1.65 19 0.435 0.597 0.508- 40 0.97 8 1.69 20 0.435 0.614 0.326- 41 0.98 8 1.66 21 0.537 0.614 0.381- 54 0.99 12 1.67 22 0.588 0.514 0.320- 12 1.64 14 1.64 23 0.570 0.744 0.374- 61 0.97 13 1.68 24 0.653 0.779 0.316- 62 0.97 13 1.66 25 0.212 0.449 0.593- 9 1.75 10 1.76 11 1.76 26 0.206 0.403 0.407- 48 1.02 49 1.02 11 1.72 27 0.139 0.480 0.720- 50 1.02 51 1.02 10 1.73 28 0.595 0.376 0.290- 14 1.73 16 1.75 15 1.76 29 0.690 0.397 0.264- 70 1.02 69 1.02 16 1.72 30 0.527 0.276 0.226- 72 1.02 71 1.02 15 1.72 31 0.350 0.516 0.361- 1 1.10 32 0.344 0.600 0.397- 1 1.10 33 0.380 0.600 0.591- 17 0.98 34 0.347 0.401 0.510- 2 1.10 35 0.340 0.426 0.623- 2 1.10 36 0.392 0.438 0.569- 2 1.10 37 0.489 0.492 0.392- 3 1.10 38 0.443 0.458 0.332- 3 1.10 39 0.447 0.446 0.449- 3 1.10 40 0.465 0.612 0.514- 19 0.97 41 0.467 0.616 0.315- 20 0.98 42 0.230 0.572 0.639- 9 1.49 43 0.202 0.556 0.487- 9 1.49 44 0.183 0.368 0.715- 10 1.49 45 0.221 0.470 0.766- 10 1.49 46 0.255 0.345 0.524- 11 1.49 47 0.175 0.337 0.544- 11 1.49 48 0.233 0.418 0.371- 26 1.02 49 0.178 0.426 0.385- 26 1.02 50 0.138 0.530 0.735- 27 1.02 51 0.111 0.466 0.687- 27 1.02 52 0.664 0.623 0.368- 4 1.10 53 0.630 0.642 0.276- 4 1.11 54 0.540 0.664 0.376- 21 0.99 55 0.631 0.520 0.504- 5 1.10 56 0.573 0.511 0.522- 5 1.10 57 0.600 0.587 0.551- 5 1.10 58 0.638 0.799 0.521- 6 1.10 59 0.679 0.735 0.512- 6 1.10 60 0.624 0.716 0.551- 6 1.10 61 0.560 0.790 0.371- 23 0.97 62 0.671 0.815 0.341- 24 0.97 63 0.534 0.452 0.218- 14 1.49 64 0.611 0.470 0.169- 14 1.49 65 0.571 0.269 0.374- 15 1.50 66 0.514 0.357 0.357- 15 1.49 67 0.658 0.357 0.413- 16 1.49 68 0.653 0.279 0.287- 16 1.49 69 0.703 0.437 0.294- 29 1.02 70 0.693 0.400 0.196- 29 1.02 71 0.505 0.300 0.185- 30 1.02 72 0.544 0.241 0.192- 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) 0.360012100 0.551429090 0.413694830 0.355645080 0.439604200 0.559062470 0.452869330 0.482004420 0.394671810 0.630790560 0.641188890 0.349335900 0.598725790 0.546746300 0.501616510 0.643337120 0.746720260 0.502997630 0.336667480 0.524803600 0.524298980 0.421694350 0.562254960 0.409296950 0.231290520 0.527635010 0.558601450 0.189216680 0.441179060 0.700300230 0.212168030 0.381810900 0.517714790 0.587697320 0.578694660 0.386730290 0.625145620 0.729661840 0.385818190 0.582101860 0.453791440 0.246653470 0.550950480 0.319387500 0.313035580 0.649122030 0.350444830 0.314956540 0.349872510 0.581602840 0.600346720 0.281825010 0.522995340 0.517244470 0.434601660 0.597234930 0.508216390 0.434691950 0.613660090 0.326244470 0.537451310 0.614496320 0.381205630 0.588400340 0.514182140 0.319545830 0.570295680 0.744478200 0.374310930 0.652955620 0.779016880 0.315993870 0.211661450 0.449494440 0.592814730 0.206131520 0.403145910 0.407335580 0.138768310 0.480227530 0.720425000 0.594640280 0.375809340 0.289637660 0.690223080 0.396632330 0.263792640 0.527050140 0.276289340 0.226283570 0.350023660 0.515705140 0.361364680 0.344422980 0.599774950 0.396652590 0.379741960 0.599956110 0.590760860 0.346917730 0.401031590 0.509699700 0.339906740 0.425787530 0.622734080 0.391963070 0.438374490 0.569026300 0.488953940 0.491593030 0.391560530 0.443298330 0.457695590 0.331670820 0.446708930 0.446425910 0.449183620 0.465368230 0.611781830 0.514371260 0.466693930 0.616154130 0.315030420 0.229634920 0.571799180 0.638792430 0.202464530 0.555739460 0.486948470 0.182518930 0.368136210 0.714500130 0.220736320 0.470408440 0.766283830 0.255436390 0.345290680 0.523508650 0.174592080 0.337203290 0.544317600 0.233118020 0.417692280 0.371249720 0.178096230 0.426458700 0.385079380 0.137988260 0.529825660 0.735388240 0.110726310 0.466467300 0.686861730 0.664189610 0.622848580 0.368097880 0.630045710 0.641988360 0.275683320 0.539829180 0.663554620 0.376466950 0.630846600 0.520195520 0.504397020 0.572621800 0.511225230 0.521989560 0.599645420 0.587297420 0.551201390 0.638073250 0.799497920 0.521202800 0.678927150 0.735325380 0.512383650 0.624348200 0.716187490 0.550768900 0.559874160 0.790362920 0.371440160 0.670838040 0.814740030 0.341074890 0.534425610 0.451869480 0.217921990 0.611333600 0.469921940 0.169117630 0.570941720 0.268685310 0.374403500 0.514157760 0.357398300 0.356525780 0.658446720 0.356513570 0.412502920 0.652988420 0.278988540 0.286850880 0.703498250 0.437418000 0.294154720 0.693189060 0.399555290 0.196465150 0.504908500 0.299531360 0.185366120 0.544478870 0.240906920 0.192368290 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) 0.36001210 0.55142909 0.41369483 0.35564508 0.43960420 0.55906247 0.45286933 0.48200442 0.39467181 0.63079056 0.64118889 0.34933590 0.59872579 0.54674630 0.50161651 0.64333712 0.74672026 0.50299763 0.33666748 0.52480360 0.52429898 0.42169435 0.56225496 0.40929695 0.23129052 0.52763501 0.55860145 0.18921668 0.44117906 0.70030023 0.21216803 0.38181090 0.51771479 0.58769732 0.57869466 0.38673029 0.62514562 0.72966184 0.38581819 0.58210186 0.45379144 0.24665347 0.55095048 0.31938750 0.31303558 0.64912203 0.35044483 0.31495654 0.34987251 0.58160284 0.60034672 0.28182501 0.52299534 0.51724447 0.43460166 0.59723493 0.50821639 0.43469195 0.61366009 0.32624447 0.53745131 0.61449632 0.38120563 0.58840034 0.51418214 0.31954583 0.57029568 0.74447820 0.37431093 0.65295562 0.77901688 0.31599387 0.21166145 0.44949444 0.59281473 0.20613152 0.40314591 0.40733558 0.13876831 0.48022753 0.72042500 0.59464028 0.37580934 0.28963766 0.69022308 0.39663233 0.26379264 0.52705014 0.27628934 0.22628357 0.35002366 0.51570514 0.36136468 0.34442298 0.59977495 0.39665259 0.37974196 0.59995611 0.59076086 0.34691773 0.40103159 0.50969970 0.33990674 0.42578753 0.62273408 0.39196307 0.43837449 0.56902630 0.48895394 0.49159303 0.39156053 0.44329833 0.45769559 0.33167082 0.44670893 0.44642591 0.44918362 0.46536823 0.61178183 0.51437126 0.46669393 0.61615413 0.31503042 0.22963492 0.57179918 0.63879243 0.20246453 0.55573946 0.48694847 0.18251893 0.36813621 0.71450013 0.22073632 0.47040844 0.76628383 0.25543639 0.34529068 0.52350865 0.17459208 0.33720329 0.54431760 0.23311802 0.41769228 0.37124972 0.17809623 0.42645870 0.38507938 0.13798826 0.52982566 0.73538824 0.11072631 0.46646730 0.68686173 0.66418961 0.62284858 0.36809788 0.63004571 0.64198836 0.27568332 0.53982918 0.66355462 0.37646695 0.63084660 0.52019552 0.50439702 0.57262180 0.51122523 0.52198956 0.59964542 0.58729742 0.55120139 0.63807325 0.79949792 0.52120280 0.67892715 0.73532538 0.51238365 0.62434820 0.71618749 0.55076890 0.55987416 0.79036292 0.37144016 0.67083804 0.81474003 0.34107489 0.53442561 0.45186948 0.21792199 0.61133360 0.46992194 0.16911763 0.57094172 0.26868531 0.37440350 0.51415776 0.35739830 0.35652578 0.65844672 0.35651357 0.41250292 0.65298842 0.27898854 0.28685088 0.70349825 0.43741800 0.29415472 0.69318906 0.39955529 0.19646515 0.50490850 0.29953136 0.18536612 0.54447887 0.24090692 0.19236829 position of ions in cartesian coordinates (Angst): 10.80036300 11.02858180 6.20542245 10.66935240 8.79208400 8.38593705 13.58607990 9.64008840 5.92007715 18.92371680 12.82377780 5.24003850 17.96177370 10.93492600 7.52424765 19.30011360 14.93440520 7.54496445 10.10002440 10.49607200 7.86448470 12.65083050 11.24509920 6.13945425 6.93871560 10.55270020 8.37902175 5.67650040 8.82358120 10.50450345 6.36504090 7.63621800 7.76572185 17.63091960 11.57389320 5.80095435 18.75436860 14.59323680 5.78727285 17.46305580 9.07582880 3.69980205 16.52851440 6.38775000 4.69553370 19.47366090 7.00889660 4.72434810 10.49617530 11.63205680 9.00520080 8.45475030 10.45990680 7.75866705 13.03804980 11.94469860 7.62324585 13.04075850 12.27320180 4.89366705 16.12353930 12.28992640 5.71808445 17.65201020 10.28364280 4.79318745 17.10887040 14.88956400 5.61466395 19.58866860 15.58033760 4.73990805 6.34984350 8.98988880 8.89222095 6.18394560 8.06291820 6.11003370 4.16304930 9.60455060 10.80637500 17.83920840 7.51618680 4.34456490 20.70669240 7.93264660 3.95688960 15.81150420 5.52578680 3.39425355 10.50070980 10.31410280 5.42047020 10.33268940 11.99549900 5.94978885 11.39225880 11.99912220 8.86141290 10.40753190 8.02063180 7.64549550 10.19720220 8.51575060 9.34101120 11.75889210 8.76748980 8.53539450 14.66861820 9.83186060 5.87340795 13.29894990 9.15391180 4.97506230 13.40126790 8.92851820 6.73775430 13.96104690 12.23563660 7.71556890 14.00081790 12.32308260 4.72545630 6.88904760 11.43598360 9.58188645 6.07393590 11.11478920 7.30422705 5.47556790 7.36272420 10.71750195 6.62208960 9.40816880 11.49425745 7.66309170 6.90581360 7.85262975 5.23776240 6.74406580 8.16476400 6.99354060 8.35384560 5.56874580 5.34288690 8.52917400 5.77619070 4.13964780 10.59651320 11.03082360 3.32178930 9.32934600 10.30292595 19.92568830 12.45697160 5.52146820 18.90137130 12.83976720 4.13524980 16.19487540 13.27109240 5.64700425 18.92539800 10.40391040 7.56595530 17.17865400 10.22450460 7.82984340 17.98936260 11.74594840 8.26802085 19.14219750 15.98995840 7.81804200 20.36781450 14.70650760 7.68575475 18.73044600 14.32374980 8.26153350 16.79622480 15.80725840 5.57160240 20.12514120 16.29480060 5.11612335 16.03276830 9.03738960 3.26882985 18.34000800 9.39843880 2.53676445 17.12825160 5.37370620 5.61605250 15.42473280 7.14796600 5.34788670 19.75340160 7.13027140 6.18754380 19.58965260 5.57977080 4.30276320 21.10494750 8.74836000 4.41232080 20.79567180 7.99110580 2.94697725 15.14725500 5.99062720 2.78049180 16.33436610 4.81813840 2.88552435 -------------------------------------------------------------------------------------------------------- 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 1508455. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. 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 2384 Maximum index for augmentation-charges 4259 (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 : 322 total energy-change (2. order) : 0.1509792E+04 (-0.4352154E+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 = 15586.81371718 -Hartree energ DENC = -21105.04712589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85030428 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00179982 eigenvalues EBANDS = -1041.67331354 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1509.79173440 eV energy without entropy = 1509.79353421 energy(sigma->0) = 1509.79233434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1255475E+04 (-0.1178508E+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 = 15586.81371718 -Hartree energ DENC = -21105.04712589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85030428 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03296937 eigenvalues EBANDS = -2297.18340745 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 254.31640967 eV energy without entropy = 254.28344030 energy(sigma->0) = 254.30541988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6087475E+03 (-0.6046817E+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 = 15586.81371718 -Hartree energ DENC = -21105.04712589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85030428 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01999496 eigenvalues EBANDS = -2905.91791073 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.43106801 eV energy without entropy = -354.45106298 energy(sigma->0) = -354.43773300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7878032E+02 (-0.7845335E+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 = 15586.81371718 -Hartree energ DENC = -21105.04712589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85030428 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03423482 eigenvalues EBANDS = -2984.71246704 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.21138446 eV energy without entropy = -433.24561929 energy(sigma->0) = -433.22279607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1859667E+01 (-0.1856538E+01) number of electron 183.9999933 magnetization augmentation part 8.2875326 magnetization Broyden mixing: rms(total) = 0.42601E+01 rms(broyden)= 0.42575E+01 rms(prec ) = 0.44196E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15586.81371718 -Hartree energ DENC = -21105.04712589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85030428 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03447500 eigenvalues EBANDS = -2986.57237433 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.07105157 eV energy without entropy = -435.10552657 energy(sigma->0) = -435.08254324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4586959E+02 (-0.1489136E+02) number of electron 183.9999950 magnetization augmentation part 6.4040774 magnetization Broyden mixing: rms(total) = 0.20809E+01 rms(broyden)= 0.20801E+01 rms(prec ) = 0.21185E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1518 1.1518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15586.81371718 -Hartree energ DENC = -21531.04837886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.16199736 PAW double counting = 10126.68404251 -9981.18956978 entropy T*S EENTRO = 0.04435870 eigenvalues EBANDS = -2534.90933428 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.20146157 eV energy without entropy = -389.24582027 energy(sigma->0) = -389.21624781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3443903E+01 (-0.1269941E+01) number of electron 183.9999951 magnetization augmentation part 6.1082581 magnetization Broyden mixing: rms(total) = 0.10400E+01 rms(broyden)= 0.10398E+01 rms(prec ) = 0.10655E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2874 1.2874 1.2874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15586.81371718 -Hartree energ DENC = -21671.52079114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.37395389 PAW double counting = 15044.49081266 -14899.72887237 entropy T*S EENTRO = 0.05330565 eigenvalues EBANDS = -2398.48139018 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.75755872 eV energy without entropy = -385.81086437 energy(sigma->0) = -385.77532727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1402239E+01 (-0.3381726E+00) number of electron 183.9999951 magnetization augmentation part 6.2043778 magnetization Broyden mixing: rms(total) = 0.43364E+00 rms(broyden)= 0.43357E+00 rms(prec ) = 0.45229E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4593 2.2439 1.0670 1.0670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15586.81371718 -Hartree energ DENC = -21741.33893453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.30251465 PAW double counting = 17242.86568266 -17098.32070025 entropy T*S EENTRO = 0.02012078 eigenvalues EBANDS = -2330.93942540 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.35531931 eV energy without entropy = -384.37544008 energy(sigma->0) = -384.36202623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5739728E+00 (-0.6946672E-01) number of electron 183.9999951 magnetization augmentation part 6.1777396 magnetization Broyden mixing: rms(total) = 0.98007E-01 rms(broyden)= 0.97929E-01 rms(prec ) = 0.11786E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3728 2.2912 1.0086 1.0086 1.1827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15586.81371718 -Hartree energ DENC = -21821.42613948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.41716666 PAW double counting = 18905.02493066 -18760.78074457 entropy T*S EENTRO = 0.02763194 eigenvalues EBANDS = -2254.09961453 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.78134654 eV energy without entropy = -383.80897848 energy(sigma->0) = -383.79055719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.5475351E-01 (-0.1985214E-01) number of electron 183.9999952 magnetization augmentation part 6.1647399 magnetization Broyden mixing: rms(total) = 0.91703E-01 rms(broyden)= 0.91506E-01 rms(prec ) = 0.10734E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2034 2.2869 1.2342 0.9566 0.9566 0.5828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15586.81371718 -Hartree energ DENC = -21844.11788397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.07735376 PAW double counting = 19015.52134745 -18871.24567105 entropy T*S EENTRO = 0.02778826 eigenvalues EBANDS = -2232.04495027 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72659304 eV energy without entropy = -383.75438130 energy(sigma->0) = -383.73585579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.1621699E-01 (-0.1382659E-01) number of electron 183.9999952 magnetization augmentation part 6.1626247 magnetization Broyden mixing: rms(total) = 0.62780E-01 rms(broyden)= 0.62575E-01 rms(prec ) = 0.78517E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2347 2.1485 1.7325 1.1170 1.1170 0.8886 0.4047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15586.81371718 -Hartree energ DENC = -21850.62172408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.19536942 PAW double counting = 19015.34643049 -18871.04424895 entropy T*S EENTRO = 0.02761453 eigenvalues EBANDS = -2225.66924023 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71037604 eV energy without entropy = -383.73799057 energy(sigma->0) = -383.71958089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.2595856E-01 (-0.2001471E-02) number of electron 183.9999952 magnetization augmentation part 6.1649610 magnetization Broyden mixing: rms(total) = 0.37977E-01 rms(broyden)= 0.37964E-01 rms(prec ) = 0.52549E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3502 2.5589 2.5589 1.0765 1.0765 0.8628 0.8628 0.4551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15586.81371718 -Hartree energ DENC = -21869.00929750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.49354490 PAW double counting = 18988.05457247 -18843.67859051 entropy T*S EENTRO = 0.02680613 eigenvalues EBANDS = -2207.62687573 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68441748 eV energy without entropy = -383.71122361 energy(sigma->0) = -383.69335286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1680419E-01 (-0.2648367E-02) number of electron 183.9999952 magnetization augmentation part 6.1614239 magnetization Broyden mixing: rms(total) = 0.20561E-01 rms(broyden)= 0.20483E-01 rms(prec ) = 0.30909E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3767 2.6980 2.6980 1.1310 1.1310 1.0492 1.0492 0.7957 0.4613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15586.81371718 -Hartree energ DENC = -21891.73158473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.89758874 PAW double counting = 18972.19624377 -18827.77041636 entropy T*S EENTRO = 0.02582389 eigenvalues EBANDS = -2185.34069138 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66761329 eV energy without entropy = -383.69343718 energy(sigma->0) = -383.67622125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7859758E-02 (-0.1894905E-02) number of electron 183.9999952 magnetization augmentation part 6.1557343 magnetization Broyden mixing: rms(total) = 0.15726E-01 rms(broyden)= 0.15705E-01 rms(prec ) = 0.22136E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3945 3.2541 2.5145 1.2656 1.2656 1.0178 1.0178 0.9336 0.8192 0.4628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15586.81371718 -Hartree energ DENC = -21905.76999451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08241140 PAW double counting = 18953.58506116 -18809.15640379 entropy T*S EENTRO = 0.02708956 eigenvalues EBANDS = -2171.49905964 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67547305 eV energy without entropy = -383.70256261 energy(sigma->0) = -383.68450290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7779200E-02 (-0.4783499E-03) number of electron 183.9999952 magnetization augmentation part 6.1571675 magnetization Broyden mixing: rms(total) = 0.11488E-01 rms(broyden)= 0.11475E-01 rms(prec ) = 0.16156E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4428 3.5325 2.4230 1.8409 1.0786 1.0786 1.1663 1.1663 0.9422 0.7352 0.4642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15586.81371718 -Hartree energ DENC = -21913.01853532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12948530 PAW double counting = 18936.38536528 -18791.94207821 entropy T*S EENTRO = 0.02623701 eigenvalues EBANDS = -2164.31914909 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68325225 eV energy without entropy = -383.70948926 energy(sigma->0) = -383.69199792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.1208377E-01 (-0.2850645E-03) number of electron 183.9999952 magnetization augmentation part 6.1572390 magnetization Broyden mixing: rms(total) = 0.62105E-02 rms(broyden)= 0.62070E-02 rms(prec ) = 0.95302E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5761 4.9080 2.4791 2.4791 1.0595 1.0595 1.1004 1.1004 1.0190 0.8920 0.7764 0.4638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15586.81371718 -Hartree energ DENC = -21920.38005620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18565246 PAW double counting = 18934.34711698 -18789.90267312 entropy T*S EENTRO = 0.02582493 eigenvalues EBANDS = -2157.02662385 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69533602 eV energy without entropy = -383.72116095 energy(sigma->0) = -383.70394433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.8912844E-02 (-0.1770470E-03) number of electron 183.9999952 magnetization augmentation part 6.1572808 magnetization Broyden mixing: rms(total) = 0.46864E-02 rms(broyden)= 0.46814E-02 rms(prec ) = 0.62749E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6427 5.6963 2.6753 2.4108 1.1822 1.1822 1.2756 1.0828 1.0828 0.9466 0.9466 0.7670 0.4638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15586.81371718 -Hartree energ DENC = -21926.02588251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20790810 PAW double counting = 18925.87035456 -18781.42117532 entropy T*S EENTRO = 0.02567685 eigenvalues EBANDS = -2151.41655332 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70424886 eV energy without entropy = -383.72992571 energy(sigma->0) = -383.71280781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.7877408E-02 (-0.1103963E-03) number of electron 183.9999952 magnetization augmentation part 6.1569659 magnetization Broyden mixing: rms(total) = 0.38335E-02 rms(broyden)= 0.38305E-02 rms(prec ) = 0.47691E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6302 6.0275 2.8258 2.3842 1.4614 1.2112 1.2112 1.0350 1.0350 0.9499 0.9499 0.4638 0.8728 0.7644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15586.81371718 -Hartree energ DENC = -21927.94736280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20544776 PAW double counting = 18928.33057342 -18783.88070775 entropy T*S EENTRO = 0.02564951 eigenvalues EBANDS = -2149.50114918 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71212627 eV energy without entropy = -383.73777578 energy(sigma->0) = -383.72067610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.5421210E-02 (-0.2832581E-04) number of electron 183.9999952 magnetization augmentation part 6.1566229 magnetization Broyden mixing: rms(total) = 0.20469E-02 rms(broyden)= 0.20460E-02 rms(prec ) = 0.28490E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7108 6.7680 3.1268 2.3107 2.1154 1.1103 1.1103 1.2202 1.2202 0.4638 1.0005 1.0005 0.7598 0.8725 0.8725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15586.81371718 -Hartree energ DENC = -21928.56569750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19732853 PAW double counting = 18933.01277414 -18788.56255300 entropy T*S EENTRO = 0.02552978 eigenvalues EBANDS = -2148.88035220 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71754748 eV energy without entropy = -383.74307726 energy(sigma->0) = -383.72605740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.4476044E-02 (-0.3487654E-04) number of electron 183.9999952 magnetization augmentation part 6.1568690 magnetization Broyden mixing: rms(total) = 0.18788E-02 rms(broyden)= 0.18776E-02 rms(prec ) = 0.22758E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7652 7.4157 3.6611 2.3746 2.3746 1.0325 1.0325 1.2229 1.2229 1.0368 1.0368 1.1111 0.4638 0.8672 0.8672 0.7587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15586.81371718 -Hartree energ DENC = -21929.13813726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18944205 PAW double counting = 18936.28304833 -18791.83137543 entropy T*S EENTRO = 0.02545902 eigenvalues EBANDS = -2148.30588301 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72202352 eV energy without entropy = -383.74748255 energy(sigma->0) = -383.73050986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.2400629E-02 (-0.1379469E-04) number of electron 183.9999952 magnetization augmentation part 6.1567948 magnetization Broyden mixing: rms(total) = 0.86234E-03 rms(broyden)= 0.86189E-03 rms(prec ) = 0.11592E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7711 7.6193 3.9471 2.4448 2.4448 1.0472 1.0472 1.2830 1.2830 0.4638 1.2534 1.0381 1.0381 0.7609 0.8937 0.8863 0.8863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15586.81371718 -Hartree energ DENC = -21929.34163011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18548136 PAW double counting = 18937.63982115 -18793.18827948 entropy T*S EENTRO = 0.02544185 eigenvalues EBANDS = -2148.10068170 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72442415 eV energy without entropy = -383.74986600 energy(sigma->0) = -383.73290477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.9485175E-03 (-0.5678875E-05) number of electron 183.9999952 magnetization augmentation part 6.1566276 magnetization Broyden mixing: rms(total) = 0.89231E-03 rms(broyden)= 0.89174E-03 rms(prec ) = 0.10678E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8049 7.8711 4.3685 2.5612 2.5612 1.5005 1.5005 0.9847 0.9847 0.4638 1.0698 1.0698 1.1672 1.0100 1.0100 0.7633 0.8986 0.8986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15586.81371718 -Hartree energ DENC = -21929.37592572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18418673 PAW double counting = 18936.79393437 -18792.34243588 entropy T*S EENTRO = 0.02542696 eigenvalues EBANDS = -2148.06598191 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72537267 eV energy without entropy = -383.75079963 energy(sigma->0) = -383.73384832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) :-0.8227182E-03 (-0.3601464E-05) number of electron 183.9999952 magnetization augmentation part 6.1566339 magnetization Broyden mixing: rms(total) = 0.42483E-03 rms(broyden)= 0.42471E-03 rms(prec ) = 0.54654E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8417 8.2926 4.8870 2.6720 2.6720 1.9310 1.4261 1.0109 1.0109 0.4638 1.0960 1.0960 1.0734 1.0734 0.9094 0.9094 1.0004 0.7590 0.8673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15586.81371718 -Hartree energ DENC = -21929.35348845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18245577 PAW double counting = 18935.71062106 -18791.25915290 entropy T*S EENTRO = 0.02540622 eigenvalues EBANDS = -2148.08745986 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72619539 eV energy without entropy = -383.75160161 energy(sigma->0) = -383.73466413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.2687080E-03 (-0.1862933E-05) number of electron 183.9999952 magnetization augmentation part 6.1566943 magnetization Broyden mixing: rms(total) = 0.44289E-03 rms(broyden)= 0.44253E-03 rms(prec ) = 0.50673E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8091 8.3718 5.0619 2.7765 2.5898 1.9748 1.2555 1.2555 1.2505 0.4638 0.9766 0.9766 0.9689 0.9689 1.0334 1.0334 0.9322 0.7658 0.8585 0.8585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15586.81371718 -Hartree energ DENC = -21929.37446316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18246297 PAW double counting = 18935.37868333 -18790.92714074 entropy T*S EENTRO = 0.02538760 eigenvalues EBANDS = -2148.06681688 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72646409 eV energy without entropy = -383.75185170 energy(sigma->0) = -383.73492663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.1053630E-03 (-0.3738033E-06) number of electron 183.9999952 magnetization augmentation part 6.1566918 magnetization Broyden mixing: rms(total) = 0.34191E-03 rms(broyden)= 0.34183E-03 rms(prec ) = 0.39224E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8430 8.5488 5.4140 2.9886 2.4978 2.1211 1.4107 1.4107 0.9881 0.9881 1.1319 1.1319 0.4638 1.2617 1.0409 1.0409 0.9164 0.9164 0.7630 0.9432 0.8828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15586.81371718 -Hartree energ DENC = -21929.36872927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18244585 PAW double counting = 18935.50861602 -18791.05714483 entropy T*S EENTRO = 0.02538224 eigenvalues EBANDS = -2148.07256224 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72656946 eV energy without entropy = -383.75195169 energy(sigma->0) = -383.73503020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.1031301E-03 (-0.4608332E-06) number of electron 183.9999952 magnetization augmentation part 6.1566568 magnetization Broyden mixing: rms(total) = 0.16420E-03 rms(broyden)= 0.16395E-03 rms(prec ) = 0.20346E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8724 8.5874 5.7671 3.1435 2.5356 2.3084 1.8835 1.2984 1.2984 0.9905 0.9905 0.4638 1.1244 1.1244 1.2112 1.0287 1.0287 1.0985 0.7628 0.8817 0.8817 0.9117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15586.81371718 -Hartree energ DENC = -21929.37217583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18271820 PAW double counting = 18935.54094008 -18791.08955701 entropy T*S EENTRO = 0.02538097 eigenvalues EBANDS = -2148.06940178 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72667259 eV energy without entropy = -383.75205356 energy(sigma->0) = -383.73513291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6315074E-04 (-0.3218019E-06) number of electron 183.9999952 magnetization augmentation part 6.1566620 magnetization Broyden mixing: rms(total) = 0.16213E-03 rms(broyden)= 0.16203E-03 rms(prec ) = 0.17983E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8926 8.7165 6.1593 3.7650 2.5400 2.5400 1.6304 1.6304 1.2688 1.2688 0.9984 0.9984 0.4638 1.0989 1.0989 1.0723 1.0723 1.0404 0.7623 0.8901 0.8901 0.8659 0.8659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15586.81371718 -Hartree energ DENC = -21929.36864598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18273038 PAW double counting = 18935.53122251 -18791.07983433 entropy T*S EENTRO = 0.02537585 eigenvalues EBANDS = -2148.07300696 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72673574 eV energy without entropy = -383.75211159 energy(sigma->0) = -383.73519435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.2408209E-04 (-0.1313800E-06) number of electron 183.9999952 magnetization augmentation part 6.1566535 magnetization Broyden mixing: rms(total) = 0.13258E-03 rms(broyden)= 0.13255E-03 rms(prec ) = 0.14338E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8955 8.8011 6.4169 4.0218 2.6007 2.6007 1.7660 1.2771 1.2771 0.9994 0.9994 1.4215 0.4638 1.3293 1.0488 1.0488 1.0462 1.0462 1.0187 1.0187 0.7629 0.8832 0.8832 0.8656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15586.81371718 -Hartree energ DENC = -21929.36857753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18289141 PAW double counting = 18935.53115154 -18791.07974766 entropy T*S EENTRO = 0.02537252 eigenvalues EBANDS = -2148.07327287 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72675982 eV energy without entropy = -383.75213234 energy(sigma->0) = -383.73521733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1013920E-04 (-0.6410740E-07) number of electron 183.9999952 magnetization augmentation part 6.1566573 magnetization Broyden mixing: rms(total) = 0.51841E-04 rms(broyden)= 0.51806E-04 rms(prec ) = 0.61955E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9201 8.8944 6.6663 4.3519 2.6287 2.6287 2.0963 1.3591 1.3591 1.4016 1.4016 0.9948 0.9948 0.4638 1.1161 1.1161 1.2320 1.0607 1.0607 0.7629 0.9239 0.9104 0.9104 0.8744 0.8744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15586.81371718 -Hartree energ DENC = -21929.36377141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18275900 PAW double counting = 18935.58681253 -18791.13536447 entropy T*S EENTRO = 0.02537085 eigenvalues EBANDS = -2148.07799923 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72676996 eV energy without entropy = -383.75214081 energy(sigma->0) = -383.73522691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.8400548E-05 (-0.5528570E-07) number of electron 183.9999952 magnetization augmentation part 6.1566573 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15586.81371718 -Hartree energ DENC = -21929.36012870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18270005 PAW double counting = 18935.61254358 -18791.16104254 entropy T*S EENTRO = 0.02536907 eigenvalues EBANDS = -2148.08164260 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72677836 eV energy without entropy = -383.75214743 energy(sigma->0) = -383.73523472 -------------------------------------------------------------------------------------------------------- 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 -57.2395 2 -57.2434 3 -57.4161 4 -58.0093 5 -57.9225 6 -58.3165 7 -92.8746 8 -92.9746 9 -93.0458 10 -92.8094 11 -92.7781 12 -93.6369 13 -93.8940 14 -93.4952 15 -93.1760 16 -93.2550 17 -79.1913 18 -79.6361 19 -79.9225 20 -79.5509 21 -80.0919 22 -80.2030 23 -80.8442 24 -80.5730 25 -71.9229 26 -72.1460 27 -72.2948 28 -72.3205 29 -72.7560 30 -72.6158 31 -41.3430 32 -41.2596 33 -43.2889 34 -41.0565 35 -41.0196 36 -41.0901 37 -41.2418 38 -41.2261 39 -41.2222 40 -44.2362 41 -43.7677 42 -39.8301 43 -39.7397 44 -39.8556 45 -39.8398 46 -39.7540 47 -39.8026 48 -42.8807 49 -42.8833 50 -42.9988 51 -43.0060 52 -42.1054 53 -42.0304 54 -43.9744 55 -41.7172 56 -41.6768 57 -41.7540 58 -42.1291 59 -42.1004 60 -42.0782 61 -45.1465 62 -44.9913 63 -40.2397 64 -40.2054 65 -40.2188 66 -40.1825 67 -40.1832 68 -40.1839 69 -43.4841 70 -43.4581 71 -43.3095 72 -43.3320 E-fermi : -5.1513 XC(G=0): -1.0320 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.3649 2.00000 2 -24.8381 2.00000 3 -24.6049 2.00000 4 -24.4231 2.00000 5 -24.0940 2.00000 6 -23.9340 2.00000 7 -23.8138 2.00000 8 -23.3994 2.00000 9 -20.9367 2.00000 10 -20.7422 2.00000 11 -20.4730 2.00000 12 -20.2981 2.00000 13 -19.9615 2.00000 14 -19.4957 2.00000 15 -17.6120 2.00000 16 -17.1421 2.00000 17 -16.8127 2.00000 18 -16.7434 2.00000 19 -16.3339 2.00000 20 -16.0030 2.00000 21 -14.1920 2.00000 22 -13.7780 2.00000 23 -13.4425 2.00000 24 -13.1358 2.00000 25 -12.9192 2.00000 26 -12.7582 2.00000 27 -12.7358 2.00000 28 -12.6801 2.00000 29 -12.1249 2.00000 30 -12.1175 2.00000 31 -11.8941 2.00000 32 -11.7695 2.00000 33 -11.7310 2.00000 34 -11.4732 2.00000 35 -11.3787 2.00000 36 -11.2881 2.00000 37 -10.9898 2.00000 38 -10.5718 2.00000 39 -10.3974 2.00000 40 -10.3616 2.00000 41 -10.1779 2.00000 42 -10.0504 2.00000 43 -9.9712 2.00000 44 -9.8141 2.00000 45 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-0.00000 98 -0.2197 -0.00000 99 -0.1010 -0.00000 100 0.0608 -0.00000 101 0.0779 -0.00000 102 0.1023 -0.00000 103 0.1431 -0.00000 104 0.2817 0.00000 105 0.2995 0.00000 106 0.3563 0.00000 107 0.3892 0.00000 108 0.4588 0.00000 109 0.5085 0.00000 110 0.5126 0.00000 111 0.5447 0.00000 112 0.6109 0.00000 113 0.6280 0.00000 114 0.6726 0.00000 115 0.7092 0.00000 116 0.7238 0.00000 117 0.7597 0.00000 118 0.8033 0.00000 119 0.8370 0.00000 120 0.8751 0.00000 121 0.8985 0.00000 122 0.9259 0.00000 123 0.9456 0.00000 124 0.9686 0.00000 125 0.9895 0.00000 126 1.0093 0.00000 127 1.0331 0.00000 128 1.0649 0.00000 129 1.0901 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.159 13.508 0.001 -0.003 -0.001 -0.002 0.009 0.005 13.508 17.961 0.001 -0.004 -0.002 -0.003 0.013 0.006 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-------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4828.73776 5210.64137 5547.42216 1997.72092 931.94026 -2155.99280 Hartree 6594.63872 7278.54986 8056.16668 1726.63873 760.12153 -1977.04237 E(xc) -723.02811 -723.75939 -724.93733 0.69884 0.41290 -0.19525 Local -13357.67123-14466.08724-15639.91591 -3697.59822 -1664.99906 4137.95415 n-local -65.01845 -63.06865 -66.71291 0.60404 0.50927 0.68138 augment 8.16692 9.80863 13.57165 -1.42808 -1.07957 -0.18635 Kinetic 2689.57834 2729.79902 2790.06226 -26.60072 -26.65809 -5.00324 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.8333066 -11.3536470 -11.5806510 0.0355155 0.2472424 0.2155026 in kB -2.1065617 -2.0211729 -2.0615841 0.0063225 0.0440140 0.0383637 external PRESSURE = -2.0631062 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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7.86448 0.024803 0.015313 0.046041 12.65083 11.24510 6.13945 -0.066185 0.001269 0.037524 6.93872 10.55270 8.37902 0.055400 -0.129446 -0.010262 5.67650 8.82358 10.50450 -0.019596 0.046444 -0.060853 6.36504 7.63622 7.76572 -0.016242 0.071882 -0.003472 17.63092 11.57389 5.80095 -0.012306 0.013761 -0.005339 18.75437 14.59324 5.78727 -0.011758 0.020275 0.006507 17.46306 9.07583 3.69980 -0.024323 0.094978 -0.062943 16.52851 6.38775 4.69553 0.047258 0.083579 0.158706 19.47366 7.00890 4.72435 0.081598 -0.013458 0.016846 10.49618 11.63206 9.00520 -0.012958 -0.022003 -0.017038 8.45475 10.45991 7.75867 -0.129111 0.022155 0.014782 13.03805 11.94470 7.62325 0.021848 -0.010419 -0.006354 13.04076 12.27320 4.89367 0.025743 -0.002296 -0.004112 16.12354 12.28993 5.71808 0.009973 -0.000059 -0.005397 17.65201 10.28364 4.79319 -0.006444 0.000265 0.009873 17.10887 14.88956 5.61466 -0.001065 0.011772 0.002630 19.58867 15.58034 4.73991 -0.005543 0.003379 -0.000569 6.34984 8.98989 8.89222 0.021144 0.037497 -0.003254 6.18395 8.06292 6.11003 -0.037380 -0.000906 -0.009184 4.16305 9.60455 10.80637 0.000652 -0.028556 0.008424 17.83921 7.51619 4.34456 -0.072484 -0.081964 0.008358 20.70669 7.93265 3.95689 -0.035063 -0.005519 0.039634 15.81150 5.52579 3.39425 -0.020025 -0.012053 -0.065460 10.50071 10.31410 5.42047 -0.001618 -0.007956 -0.003039 10.33269 11.99550 5.94979 -0.000796 0.004446 -0.001007 11.39226 11.99912 8.86141 0.020740 0.002909 -0.000870 10.40753 8.02063 7.64550 -0.002339 0.006519 0.003023 10.19720 8.51575 9.34101 -0.005951 0.000922 0.000352 11.75889 8.76749 8.53539 0.016648 -0.001979 0.005357 14.66862 9.83186 5.87341 0.000159 -0.009811 0.008295 13.29895 9.15391 4.97506 -0.002122 -0.004608 0.005327 13.40127 8.92852 6.73775 -0.006590 0.003712 0.001405 13.96105 12.23564 7.71557 -0.002134 -0.007447 0.005010 14.00082 12.32308 4.72546 0.007739 -0.011164 0.003185 6.88905 11.43598 9.58189 0.010876 0.028504 0.011440 6.07394 11.11479 7.30423 0.000869 0.018847 -0.020122 5.47557 7.36272 10.71750 0.008829 -0.018808 0.006537 6.62209 9.40817 11.49426 0.012692 0.004451 0.017802 7.66309 6.90581 7.85263 0.014144 -0.016966 -0.006184 5.23776 6.74407 8.16476 -0.009949 -0.006053 0.004886 6.99354 8.35385 5.56875 0.009891 0.010830 0.000202 5.34289 8.52917 5.77619 0.038076 -0.012925 0.016074 4.13965 10.59651 11.03082 0.006890 0.003889 -0.002044 3.32179 9.32935 10.30293 0.029875 0.005493 0.013286 19.92569 12.45697 5.52147 0.000281 -0.001484 0.000222 18.90137 12.83977 4.13525 -0.004814 0.000870 -0.001291 16.19488 13.27109 5.64700 0.005451 0.010656 0.001927 18.92540 10.40391 7.56596 -0.006959 0.001627 0.003625 17.17865 10.22450 7.82984 -0.006907 0.004812 0.001705 17.98936 11.74595 8.26802 -0.009039 -0.000002 -0.008035 19.14220 15.98996 7.81804 0.000455 -0.003744 -0.002773 20.36781 14.70651 7.68575 0.002874 -0.002506 -0.000683 18.73045 14.32375 8.26153 -0.000301 -0.001355 0.000135 16.79622 15.80726 5.57160 0.000619 -0.018648 0.001635 20.12514 16.29480 5.11612 -0.006109 -0.006280 -0.003182 16.03277 9.03739 3.26883 0.012492 -0.013865 0.000315 18.34001 9.39844 2.53676 -0.010989 -0.008351 0.012698 17.12825 5.37371 5.61605 -0.011777 0.015087 -0.028414 15.42473 7.14797 5.34789 0.028128 -0.023400 -0.028675 19.75340 7.13027 6.18754 -0.009573 0.005149 -0.011352 19.58965 5.57977 4.30276 -0.001421 0.017103 0.000285 21.10495 8.74836 4.41232 0.010016 0.000605 -0.004055 20.79567 7.99111 2.94698 0.007024 0.007291 -0.032818 15.14725 5.99063 2.78049 -0.032459 0.007232 -0.013841 16.33437 4.81814 2.88552 0.022997 -0.040649 -0.021254 ----------------------------------------------------------------------------------- total drift: -0.025522 -0.001545 -0.014211 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.7267783593 eV energy without entropy= -383.7521474326 energy(sigma->0) = -383.73523472 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.671 1.494 0.013 2.178 2 0.672 1.504 0.017 2.194 3 0.672 1.505 0.017 2.194 4 0.671 1.493 0.013 2.178 5 0.672 1.505 0.017 2.194 6 0.671 1.504 0.017 2.193 7 0.666 0.958 0.334 1.959 8 0.673 0.960 0.316 1.950 9 0.673 0.963 0.273 1.909 10 0.679 0.981 0.236 1.896 11 0.679 0.980 0.237 1.897 12 0.664 0.955 0.333 1.953 13 0.672 0.959 0.317 1.948 14 0.672 0.966 0.279 1.916 15 0.678 0.982 0.236 1.897 16 0.679 0.979 0.239 1.897 17 1.245 2.946 0.011 4.201 18 1.233 2.980 0.004 4.217 19 1.244 2.944 0.010 4.198 20 1.247 2.941 0.011 4.198 21 1.244 2.945 0.010 4.199 22 1.230 2.990 0.004 4.224 23 1.241 2.955 0.010 4.205 24 1.245 2.944 0.010 4.200 25 0.975 2.189 0.006 3.170 26 0.961 2.241 0.014 3.216 27 0.964 2.232 0.014 3.210 28 0.974 2.197 0.006 3.177 29 0.960 2.243 0.014 3.216 30 0.964 2.238 0.014 3.215 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.150 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 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.160 41 0.152 0.006 0.000 0.158 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.153 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.146 0.006 0.000 0.152 55 0.161 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 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 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.08 55.78 3.04 91.90 total amount of memory used by VASP MPI-rank0 1508455. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 317.676 User time (sec): 312.542 System time (sec): 5.134 Elapsed time (sec): 317.918 Maximum memory used (kb): 2888764. Average memory used (kb): N/A Minor page faults: 238303 Major page faults: 0 Voluntary context switches: 4393