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 09:35:07 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 0.205 0.529 0.309- 31 1.10 32 1.11 8 1.86 7 1.89 2 0.257 0.398 0.262- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.127 0.457 0.211- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.655 0.638 0.502- 53 1.10 52 1.11 13 1.87 12 1.88 5 0.559 0.579 0.507- 55 1.10 56 1.10 57 1.11 12 1.87 6 0.605 0.775 0.503- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.259 0.491 0.269- 18 1.64 17 1.65 2 1.87 1 1.89 8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.351 0.541 0.345- 42 1.49 43 1.50 18 1.66 25 1.74 10 0.440 0.476 0.344- 44 1.50 45 1.50 27 1.72 25 1.74 11 0.365 0.424 0.469- 46 1.49 47 1.50 26 1.73 25 1.75 12 0.616 0.574 0.456- 21 1.65 22 1.66 5 1.87 4 1.88 13 0.652 0.724 0.457- 24 1.66 23 1.68 4 1.87 6 1.87 14 0.646 0.421 0.451- 63 1.47 64 1.50 22 1.65 28 1.73 15 0.581 0.319 0.379- 66 1.47 65 1.48 30 1.72 28 1.80 16 0.576 0.364 0.574- 68 1.48 67 1.50 28 1.73 29 1.74 17 0.272 0.523 0.169- 33 0.98 7 1.65 18 0.299 0.512 0.338- 7 1.64 9 1.66 19 0.182 0.563 0.134- 40 0.97 8 1.68 20 0.123 0.598 0.258- 41 0.97 8 1.67 21 0.612 0.582 0.347- 54 0.97 12 1.65 22 0.636 0.499 0.480- 14 1.65 12 1.66 23 0.648 0.713 0.347- 61 0.97 13 1.68 24 0.700 0.766 0.472- 62 0.97 13 1.66 25 0.386 0.479 0.387- 9 1.74 10 1.74 11 1.75 26 0.336 0.461 0.554- 49 1.02 48 1.02 11 1.73 27 0.462 0.555 0.349- 50 1.02 51 1.02 10 1.72 28 0.601 0.369 0.471- 14 1.73 16 1.73 15 1.80 29 0.612 0.385 0.661- 69 1.01 70 1.02 16 1.74 30 0.615 0.256 0.342- 72 1.01 71 1.03 15 1.72 31 0.194 0.501 0.368- 1 1.10 32 0.213 0.580 0.333- 1 1.11 33 0.247 0.545 0.139- 17 0.98 34 0.252 0.375 0.327- 2 1.10 35 0.289 0.379 0.235- 2 1.10 36 0.230 0.382 0.217- 2 1.10 37 0.100 0.464 0.161- 3 1.10 38 0.111 0.440 0.273- 3 1.10 39 0.149 0.418 0.188- 3 1.10 40 0.164 0.586 0.092- 19 0.97 41 0.095 0.585 0.283- 20 0.97 42 0.367 0.562 0.255- 9 1.49 43 0.349 0.600 0.406- 9 1.50 44 0.464 0.423 0.396- 10 1.50 45 0.441 0.458 0.247- 10 1.50 46 0.334 0.375 0.428- 11 1.49 47 0.405 0.390 0.508- 11 1.50 48 0.304 0.477 0.542- 26 1.02 49 0.351 0.493 0.598- 26 1.02 50 0.485 0.570 0.304- 27 1.02 51 0.466 0.578 0.409- 27 1.02 52 0.652 0.639 0.576- 4 1.11 53 0.690 0.620 0.489- 4 1.10 54 0.625 0.623 0.324- 21 0.97 55 0.559 0.571 0.579- 5 1.10 56 0.538 0.541 0.475- 5 1.10 57 0.544 0.629 0.494- 5 1.11 58 0.604 0.825 0.473- 6 1.10 59 0.607 0.781 0.576- 6 1.10 60 0.573 0.751 0.488- 6 1.10 61 0.657 0.750 0.309- 23 0.97 62 0.700 0.801 0.518- 24 0.97 63 0.658 0.416 0.355- 14 1.47 64 0.685 0.401 0.507- 14 1.50 65 0.539 0.289 0.414- 15 1.48 66 0.573 0.363 0.302- 15 1.47 67 0.538 0.413 0.583- 16 1.50 68 0.560 0.295 0.588- 16 1.48 69 0.617 0.433 0.678- 29 1.01 70 0.638 0.355 0.677- 29 1.02 71 0.640 0.267 0.297- 30 1.03 72 0.624 0.218 0.382- 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) 0.205345840 0.529100160 0.309334260 0.256870520 0.398336420 0.262104050 0.126651770 0.457457140 0.211485280 0.655426430 0.637526430 0.502385380 0.559073210 0.579180860 0.507058290 0.604952260 0.774834930 0.502722570 0.259411680 0.491487310 0.268526920 0.158347530 0.536994310 0.229006220 0.350969070 0.541053840 0.344805660 0.439578460 0.475896230 0.344088480 0.365384900 0.424160980 0.468531420 0.615700360 0.573940950 0.456045770 0.652492120 0.724483120 0.457481110 0.646406280 0.420756730 0.450735890 0.580855770 0.319422110 0.378775700 0.575905910 0.363752950 0.574166090 0.271530600 0.522555020 0.169399410 0.299169320 0.511925180 0.338111120 0.182290730 0.562643290 0.134033860 0.123228300 0.598055250 0.257897940 0.611707950 0.582275840 0.346949040 0.636209480 0.498921840 0.479671840 0.648207310 0.713158040 0.347118160 0.699866930 0.766421200 0.471832440 0.385550400 0.478570520 0.386607000 0.335711940 0.460951260 0.554376970 0.461758490 0.555166470 0.348970790 0.601232980 0.369092230 0.470515430 0.611826400 0.384535310 0.661294660 0.614871490 0.256105840 0.341648250 0.193734540 0.500895800 0.368111090 0.213351500 0.580037590 0.332973530 0.246528930 0.544606030 0.138914330 0.251515640 0.374685300 0.327433330 0.288598870 0.378971870 0.235397460 0.230194250 0.381757420 0.216949100 0.100435600 0.464183730 0.161114290 0.110827310 0.439896380 0.273425100 0.148956240 0.417501240 0.187981010 0.163690770 0.586376330 0.091904120 0.094766180 0.585224530 0.283108580 0.367370760 0.561764220 0.255493680 0.349400170 0.599997400 0.406079550 0.463611130 0.423166650 0.396011900 0.441480570 0.457810020 0.247185840 0.334269670 0.374836400 0.428079680 0.405038720 0.389574070 0.507963890 0.304022740 0.477036710 0.541931870 0.350993810 0.492500510 0.597761430 0.485217940 0.570125300 0.304458930 0.466497880 0.578460970 0.408609470 0.651567510 0.639008690 0.575665490 0.689617940 0.619888730 0.489281120 0.624876480 0.623253430 0.323842310 0.558568620 0.570656910 0.579381610 0.537693450 0.541157820 0.475475640 0.543972510 0.628620270 0.493914300 0.604231980 0.825149310 0.473026070 0.607071320 0.780624120 0.575670050 0.572754650 0.750790520 0.487942420 0.656587920 0.750064600 0.308996360 0.700440820 0.800818960 0.517835770 0.657509330 0.415920610 0.355438360 0.685461850 0.400705790 0.506752560 0.539355320 0.288811700 0.413887500 0.573160560 0.362819240 0.301568070 0.538289010 0.412803060 0.583092580 0.559665870 0.294721940 0.587627420 0.617035490 0.432948310 0.677787590 0.638401480 0.355087720 0.676828770 0.639956280 0.267350240 0.297320330 0.624421930 0.217930660 0.381905840 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) 0.20534584 0.52910016 0.30933426 0.25687052 0.39833642 0.26210405 0.12665177 0.45745714 0.21148528 0.65542643 0.63752643 0.50238538 0.55907321 0.57918086 0.50705829 0.60495226 0.77483493 0.50272257 0.25941168 0.49148731 0.26852692 0.15834753 0.53699431 0.22900622 0.35096907 0.54105384 0.34480566 0.43957846 0.47589623 0.34408848 0.36538490 0.42416098 0.46853142 0.61570036 0.57394095 0.45604577 0.65249212 0.72448312 0.45748111 0.64640628 0.42075673 0.45073589 0.58085577 0.31942211 0.37877570 0.57590591 0.36375295 0.57416609 0.27153060 0.52255502 0.16939941 0.29916932 0.51192518 0.33811112 0.18229073 0.56264329 0.13403386 0.12322830 0.59805525 0.25789794 0.61170795 0.58227584 0.34694904 0.63620948 0.49892184 0.47967184 0.64820731 0.71315804 0.34711816 0.69986693 0.76642120 0.47183244 0.38555040 0.47857052 0.38660700 0.33571194 0.46095126 0.55437697 0.46175849 0.55516647 0.34897079 0.60123298 0.36909223 0.47051543 0.61182640 0.38453531 0.66129466 0.61487149 0.25610584 0.34164825 0.19373454 0.50089580 0.36811109 0.21335150 0.58003759 0.33297353 0.24652893 0.54460603 0.13891433 0.25151564 0.37468530 0.32743333 0.28859887 0.37897187 0.23539746 0.23019425 0.38175742 0.21694910 0.10043560 0.46418373 0.16111429 0.11082731 0.43989638 0.27342510 0.14895624 0.41750124 0.18798101 0.16369077 0.58637633 0.09190412 0.09476618 0.58522453 0.28310858 0.36737076 0.56176422 0.25549368 0.34940017 0.59999740 0.40607955 0.46361113 0.42316665 0.39601190 0.44148057 0.45781002 0.24718584 0.33426967 0.37483640 0.42807968 0.40503872 0.38957407 0.50796389 0.30402274 0.47703671 0.54193187 0.35099381 0.49250051 0.59776143 0.48521794 0.57012530 0.30445893 0.46649788 0.57846097 0.40860947 0.65156751 0.63900869 0.57566549 0.68961794 0.61988873 0.48928112 0.62487648 0.62325343 0.32384231 0.55856862 0.57065691 0.57938161 0.53769345 0.54115782 0.47547564 0.54397251 0.62862027 0.49391430 0.60423198 0.82514931 0.47302607 0.60707132 0.78062412 0.57567005 0.57275465 0.75079052 0.48794242 0.65658792 0.75006460 0.30899636 0.70044082 0.80081896 0.51783577 0.65750933 0.41592061 0.35543836 0.68546185 0.40070579 0.50675256 0.53935532 0.28881170 0.41388750 0.57316056 0.36281924 0.30156807 0.53828901 0.41280306 0.58309258 0.55966587 0.29472194 0.58762742 0.61703549 0.43294831 0.67778759 0.63840148 0.35508772 0.67682877 0.63995628 0.26735024 0.29732033 0.62442193 0.21793066 0.38190584 position of ions in cartesian coordinates (Angst): 6.16037520 10.58200320 4.64001390 7.70611560 7.96672840 3.93156075 3.79955310 9.14914280 3.17227920 19.66279290 12.75052860 7.53578070 16.77219630 11.58361720 7.60587435 18.14856780 15.49669860 7.54083855 7.78235040 9.82974620 4.02790380 4.75042590 10.73988620 3.43509330 10.52907210 10.82107680 5.17208490 13.18735380 9.51792460 5.16132720 10.96154700 8.48321960 7.02797130 18.47101080 11.47881900 6.84068655 19.57476360 14.48966240 6.86221665 19.39218840 8.41513460 6.76103835 17.42567310 6.38844220 5.68163550 17.27717730 7.27505900 8.61249135 8.14591800 10.45110040 2.54099115 8.97507960 10.23850360 5.07166680 5.46872190 11.25286580 2.01050790 3.69684900 11.96110500 3.86846910 18.35123850 11.64551680 5.20423560 19.08628440 9.97843680 7.19507760 19.44621930 14.26316080 5.20677240 20.99600790 15.32842400 7.07748660 11.56651200 9.57141040 5.79910500 10.07135820 9.21902520 8.31565455 13.85275470 11.10332940 5.23456185 18.03698940 7.38184460 7.05773145 18.35479200 7.69070620 9.91941990 18.44614470 5.12211680 5.12472375 5.81203620 10.01791600 5.52166635 6.40054500 11.60075180 4.99460295 7.39586790 10.89212060 2.08371495 7.54546920 7.49370600 4.91149995 8.65796610 7.57943740 3.53096190 6.90582750 7.63514840 3.25423650 3.01306800 9.28367460 2.41671435 3.32481930 8.79792760 4.10137650 4.46868720 8.35002480 2.81971515 4.91072310 11.72752660 1.37856180 2.84298540 11.70449060 4.24662870 11.02112280 11.23528440 3.83240520 10.48200510 11.99994800 6.09119325 13.90833390 8.46333300 5.94017850 13.24441710 9.15620040 3.70778760 10.02809010 7.49672800 6.42119520 12.15116160 7.79148140 7.61945835 9.12068220 9.54073420 8.12897805 10.52981430 9.85001020 8.96642145 14.55653820 11.40250600 4.56688395 13.99493640 11.56921940 6.12914205 19.54702530 12.78017380 8.63498235 20.68853820 12.39777460 7.33921680 18.74629440 12.46506860 4.85763465 16.75705860 11.41313820 8.69072415 16.13080350 10.82315640 7.13213460 16.31917530 12.57240540 7.40871450 18.12695940 16.50298620 7.09539105 18.21213960 15.61248240 8.63505075 17.18263950 15.01581040 7.31913630 19.69763760 15.00129200 4.63494540 21.01322460 16.01637920 7.76753655 19.72527990 8.31841220 5.33157540 20.56385550 8.01411580 7.60128840 16.18065960 5.77623400 6.20831250 17.19481680 7.25638480 4.52352105 16.14867030 8.25606120 8.74638870 16.78997610 5.89443880 8.81441130 18.51106470 8.65896620 10.16681385 19.15204440 7.10175440 10.15243155 19.19868840 5.34700480 4.45980495 18.73265790 4.35861320 5.72858760 -------------------------------------------------------------------------------------------------------- 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 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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 2383 Maximum index for augmentation-charges 1424 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1447834E+04 (-0.4419437E+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 = 13978.43724379 -Hartree energ DENC = -19496.86562631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.73870955 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00689819 eigenvalues EBANDS = -1103.33330553 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.83387188 eV energy without entropy = 1447.82697369 energy(sigma->0) = 1447.83157248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223667E+04 (-0.1146501E+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 = 13978.43724379 -Hartree energ DENC = -19496.86562631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.73870955 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05722285 eigenvalues EBANDS = -2327.05044761 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.16705446 eV energy without entropy = 224.10983161 energy(sigma->0) = 224.14798018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872842E+03 (-0.5842179E+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 = 13978.43724379 -Hartree energ DENC = -19496.86562631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.73870955 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03716986 eigenvalues EBANDS = -2914.31460611 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.11715703 eV energy without entropy = -363.15432689 energy(sigma->0) = -363.12954699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7035049E+02 (-0.7010433E+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 = 13978.43724379 -Hartree energ DENC = -19496.86562631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.73870955 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03813312 eigenvalues EBANDS = -2984.66605702 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.46764467 eV energy without entropy = -433.50577780 energy(sigma->0) = -433.48035571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1577790E+01 (-0.1575174E+01) number of electron 183.9999977 magnetization augmentation part 8.2875670 magnetization Broyden mixing: rms(total) = 0.42635E+01 rms(broyden)= 0.42610E+01 rms(prec ) = 0.44237E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13978.43724379 -Hartree energ DENC = -19496.86562631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.73870955 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03807350 eigenvalues EBANDS = -2986.24378728 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.04543456 eV energy without entropy = -435.08350806 energy(sigma->0) = -435.05812573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4600821E+02 (-0.1482735E+02) number of electron 183.9999988 magnetization augmentation part 6.3929753 magnetization Broyden mixing: rms(total) = 0.20838E+01 rms(broyden)= 0.20830E+01 rms(prec ) = 0.21223E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1497 1.1497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13978.43724379 -Hartree energ DENC = -19926.18031777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.07198667 PAW double counting = 10124.40702280 -9978.92283470 entropy T*S EENTRO = 0.05690953 eigenvalues EBANDS = -2531.14893696 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.03722104 eV energy without entropy = -389.09413057 energy(sigma->0) = -389.05619088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3475556E+01 (-0.1362864E+01) number of electron 183.9999990 magnetization augmentation part 6.1011129 magnetization Broyden mixing: rms(total) = 0.10410E+01 rms(broyden)= 0.10408E+01 rms(prec ) = 0.10664E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2827 1.2827 1.2827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13978.43724379 -Hartree energ DENC = -20068.92269515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.27705440 PAW double counting = 15025.62129399 -14880.86133977 entropy T*S EENTRO = 0.03003768 eigenvalues EBANDS = -2392.38496566 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.56166513 eV energy without entropy = -385.59170281 energy(sigma->0) = -385.57167769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1480683E+01 (-0.2245099E+00) number of electron 183.9999990 magnetization augmentation part 6.1954140 magnetization Broyden mixing: rms(total) = 0.43741E+00 rms(broyden)= 0.43734E+00 rms(prec ) = 0.45698E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4676 2.2601 1.0713 1.0713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13978.43724379 -Hartree energ DENC = -20142.09802708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.26433498 PAW double counting = 17223.14649364 -17078.59698484 entropy T*S EENTRO = 0.04534744 eigenvalues EBANDS = -2321.52109519 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.08098167 eV energy without entropy = -384.12632911 energy(sigma->0) = -384.09609748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5451477E+00 (-0.1484212E+00) number of electron 183.9999990 magnetization augmentation part 6.1693974 magnetization Broyden mixing: rms(total) = 0.14509E+00 rms(broyden)= 0.14489E+00 rms(prec ) = 0.16391E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3035 2.2823 1.1053 0.9133 0.9133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13978.43724379 -Hartree energ DENC = -20224.57843610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.44748975 PAW double counting = 18906.48706460 -18762.24277472 entropy T*S EENTRO = 0.03596244 eigenvalues EBANDS = -2242.36408933 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53583397 eV energy without entropy = -383.57179641 energy(sigma->0) = -383.54782145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7547389E-01 (-0.3601947E-01) number of electron 183.9999990 magnetization augmentation part 6.1615091 magnetization Broyden mixing: rms(total) = 0.11013E+00 rms(broyden)= 0.10988E+00 rms(prec ) = 0.12685E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1790 2.3121 1.1121 0.9901 0.7402 0.7402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13978.43724379 -Hartree energ DENC = -20241.08527188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.88529410 PAW double counting = 18977.40274848 -18833.13184140 entropy T*S EENTRO = 0.04668172 eigenvalues EBANDS = -2226.25692048 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46036008 eV energy without entropy = -383.50704180 energy(sigma->0) = -383.47592065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2807934E-01 (-0.1007087E-01) number of electron 183.9999991 magnetization augmentation part 6.1559549 magnetization Broyden mixing: rms(total) = 0.11050E+00 rms(broyden)= 0.11022E+00 rms(prec ) = 0.12840E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1629 2.2537 1.3109 1.0790 1.0790 0.8993 0.3553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13978.43724379 -Hartree energ DENC = -20250.47678375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.11384856 PAW double counting = 19014.95451963 -18870.66163628 entropy T*S EENTRO = 0.05291390 eigenvalues EBANDS = -2217.09409218 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43228074 eV energy without entropy = -383.48519464 energy(sigma->0) = -383.44991870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7696548E-02 (-0.1506394E-01) number of electron 183.9999991 magnetization augmentation part 6.1605553 magnetization Broyden mixing: rms(total) = 0.11887E+00 rms(broyden)= 0.11850E+00 rms(prec ) = 0.13339E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0767 2.1994 1.6024 1.0483 1.0483 0.6650 0.6650 0.3088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13978.43724379 -Hartree energ DENC = -20264.19665781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.31744901 PAW double counting = 19000.60817986 -18856.25933410 entropy T*S EENTRO = 0.05289456 eigenvalues EBANDS = -2203.62606510 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42458419 eV energy without entropy = -383.47747874 energy(sigma->0) = -383.44221571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2549922E-01 (-0.2062831E-01) number of electron 183.9999990 magnetization augmentation part 6.1559580 magnetization Broyden mixing: rms(total) = 0.83017E-01 rms(broyden)= 0.82647E-01 rms(prec ) = 0.96465E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0469 2.0969 1.8311 1.0994 1.0994 0.7469 0.7469 0.3774 0.3774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13978.43724379 -Hartree energ DENC = -20271.31118264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45958825 PAW double counting = 18997.35578704 -18852.99290138 entropy T*S EENTRO = 0.05308086 eigenvalues EBANDS = -2196.64240649 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39908497 eV energy without entropy = -383.45216583 energy(sigma->0) = -383.41677859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1129193E-01 (-0.7058748E-02) number of electron 183.9999990 magnetization augmentation part 6.1545979 magnetization Broyden mixing: rms(total) = 0.66253E-01 rms(broyden)= 0.66074E-01 rms(prec ) = 0.76934E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0577 2.2763 2.2763 1.0752 1.0752 0.8192 0.8192 0.4175 0.4175 0.3428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13978.43724379 -Hartree energ DENC = -20281.74503192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.63010749 PAW double counting = 18988.40134007 -18844.01333364 entropy T*S EENTRO = 0.05060278 eigenvalues EBANDS = -2186.39042721 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38779304 eV energy without entropy = -383.43839582 energy(sigma->0) = -383.40466063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.9486635E-02 (-0.1229338E-02) number of electron 183.9999990 magnetization augmentation part 6.1526938 magnetization Broyden mixing: rms(total) = 0.32054E-01 rms(broyden)= 0.31945E-01 rms(prec ) = 0.41753E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1415 2.7038 2.7038 1.1222 1.1222 0.9742 0.8671 0.8671 0.3551 0.3551 0.3442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13978.43724379 -Hartree energ DENC = -20293.49131033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.81050983 PAW double counting = 18971.98062658 -18827.56544762 entropy T*S EENTRO = 0.04864331 eigenvalues EBANDS = -2174.84027755 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37830641 eV energy without entropy = -383.42694971 energy(sigma->0) = -383.39452084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1635422E-02 (-0.1126920E-02) number of electron 183.9999991 magnetization augmentation part 6.1513248 magnetization Broyden mixing: rms(total) = 0.38384E-01 rms(broyden)= 0.38331E-01 rms(prec ) = 0.44144E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1546 3.1638 2.5324 0.9624 0.9624 1.1096 1.1096 1.0615 0.6860 0.3770 0.3770 0.3592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13978.43724379 -Hartree energ DENC = -20309.01611953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02638412 PAW double counting = 18951.70758438 -18807.26304262 entropy T*S EENTRO = 0.04895142 eigenvalues EBANDS = -2159.56264899 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37994183 eV energy without entropy = -383.42889325 energy(sigma->0) = -383.39625897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5196877E-02 (-0.5563284E-03) number of electron 183.9999990 magnetization augmentation part 6.1491496 magnetization Broyden mixing: rms(total) = 0.20215E-01 rms(broyden)= 0.20159E-01 rms(prec ) = 0.24951E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1631 3.4722 2.4962 1.0124 1.0124 1.1705 1.1705 1.0646 0.7289 0.7289 0.3703 0.3703 0.3598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13978.43724379 -Hartree energ DENC = -20316.33245151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10688216 PAW double counting = 18942.00476670 -18797.55797138 entropy T*S EENTRO = 0.04795620 eigenvalues EBANDS = -2152.33327027 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38513871 eV energy without entropy = -383.43309491 energy(sigma->0) = -383.40112411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9779102E-02 (-0.3810311E-03) number of electron 183.9999990 magnetization augmentation part 6.1488210 magnetization Broyden mixing: rms(total) = 0.11085E-01 rms(broyden)= 0.10984E-01 rms(prec ) = 0.14514E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2062 3.8377 2.4600 1.4399 1.4399 0.9853 0.9853 0.9467 0.9467 0.7682 0.7682 0.3715 0.3715 0.3591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13978.43724379 -Hartree energ DENC = -20323.24429413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15168670 PAW double counting = 18928.68805709 -18784.23613128 entropy T*S EENTRO = 0.04818241 eigenvalues EBANDS = -2145.48136797 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39491781 eV energy without entropy = -383.44310021 energy(sigma->0) = -383.41097861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8555705E-02 (-0.1251007E-03) number of electron 183.9999990 magnetization augmentation part 6.1490561 magnetization Broyden mixing: rms(total) = 0.97590E-02 rms(broyden)= 0.97542E-02 rms(prec ) = 0.11930E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2929 4.5656 2.4781 2.1500 1.3613 0.9938 0.9938 1.0963 1.0963 0.7535 0.7535 0.7562 0.3715 0.3715 0.3593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13978.43724379 -Hartree energ DENC = -20328.19333228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17703755 PAW double counting = 18924.23909503 -18779.78574597 entropy T*S EENTRO = 0.04813371 eigenvalues EBANDS = -2140.56761094 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40347351 eV energy without entropy = -383.45160722 energy(sigma->0) = -383.41951808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9391051E-02 (-0.9337739E-04) number of electron 183.9999990 magnetization augmentation part 6.1486281 magnetization Broyden mixing: rms(total) = 0.13312E-01 rms(broyden)= 0.13303E-01 rms(prec ) = 0.14790E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4235 5.9785 2.8184 2.4365 1.2522 1.2156 1.2156 0.9292 0.9292 0.9510 0.9510 0.7866 0.7866 0.3715 0.3715 0.3593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13978.43724379 -Hartree energ DENC = -20332.75609336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19284368 PAW double counting = 18922.45720312 -18778.00351355 entropy T*S EENTRO = 0.04827033 eigenvalues EBANDS = -2136.03052417 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41286456 eV energy without entropy = -383.46113489 energy(sigma->0) = -383.42895467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7299272E-02 (-0.6492166E-04) number of electron 183.9999990 magnetization augmentation part 6.1488905 magnetization Broyden mixing: rms(total) = 0.60493E-02 rms(broyden)= 0.60231E-02 rms(prec ) = 0.69095E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4133 6.3795 2.9103 2.4231 1.2918 1.2918 1.2905 0.9183 0.9183 0.9821 0.9821 0.7420 0.7420 0.6393 0.3715 0.3715 0.3593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13978.43724379 -Hartree energ DENC = -20335.44839043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19664578 PAW double counting = 18924.76546623 -18780.31099487 entropy T*S EENTRO = 0.04831971 eigenvalues EBANDS = -2133.35015965 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42016384 eV energy without entropy = -383.46848355 energy(sigma->0) = -383.43627041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3344954E-02 (-0.3043154E-04) number of electron 183.9999990 magnetization augmentation part 6.1486576 magnetization Broyden mixing: rms(total) = 0.32935E-02 rms(broyden)= 0.32693E-02 rms(prec ) = 0.37466E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3991 6.4447 2.9525 2.4529 1.4663 1.4663 1.1524 0.9514 0.9514 0.8242 0.8242 0.8797 0.8797 0.7185 0.7185 0.3715 0.3715 0.3593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13978.43724379 -Hartree energ DENC = -20335.98821326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19456057 PAW double counting = 18927.48637185 -18783.03192945 entropy T*S EENTRO = 0.04810812 eigenvalues EBANDS = -2132.81135602 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42350879 eV energy without entropy = -383.47161691 energy(sigma->0) = -383.43954483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2568878E-02 (-0.1088169E-04) number of electron 183.9999990 magnetization augmentation part 6.1485907 magnetization Broyden mixing: rms(total) = 0.28840E-02 rms(broyden)= 0.28823E-02 rms(prec ) = 0.32909E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4926 7.0470 3.4064 2.4313 1.9501 1.9501 0.9299 0.9299 1.0652 1.0652 1.0454 0.8948 0.8948 0.7702 0.6923 0.6923 0.3715 0.3715 0.3593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13978.43724379 -Hartree energ DENC = -20336.23856834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19213872 PAW double counting = 18930.61226241 -18786.15797442 entropy T*S EENTRO = 0.04805293 eigenvalues EBANDS = -2132.56093835 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42607767 eV energy without entropy = -383.47413060 energy(sigma->0) = -383.44209531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3361507E-02 (-0.2014537E-04) number of electron 183.9999990 magnetization augmentation part 6.1485463 magnetization Broyden mixing: rms(total) = 0.19422E-02 rms(broyden)= 0.19404E-02 rms(prec ) = 0.22156E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5348 7.6190 3.6780 2.5121 2.5121 1.3061 1.3061 1.1740 1.1740 0.9176 0.9176 0.8687 0.8687 0.9938 0.7377 0.7377 0.7360 0.3715 0.3715 0.3593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13978.43724379 -Hartree energ DENC = -20336.62098178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18608475 PAW double counting = 18933.39984210 -18788.94556482 entropy T*S EENTRO = 0.04803776 eigenvalues EBANDS = -2132.17580657 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42943917 eV energy without entropy = -383.47747693 energy(sigma->0) = -383.44545176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1033881E-02 (-0.4428310E-05) number of electron 183.9999990 magnetization augmentation part 6.1486288 magnetization Broyden mixing: rms(total) = 0.20261E-02 rms(broyden)= 0.20228E-02 rms(prec ) = 0.21972E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5441 7.7932 3.9902 2.5284 2.5284 1.4531 1.4531 1.1642 1.1642 0.9778 0.9778 0.9158 0.9158 0.9937 0.7512 0.7512 0.7110 0.7110 0.3715 0.3715 0.3593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13978.43724379 -Hartree energ DENC = -20336.72558592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18351032 PAW double counting = 18933.18580497 -18788.73060078 entropy T*S EENTRO = 0.04808407 eigenvalues EBANDS = -2132.07063510 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43047306 eV energy without entropy = -383.47855713 energy(sigma->0) = -383.44650108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4834664E-03 (-0.1681501E-05) number of electron 183.9999990 magnetization augmentation part 6.1485878 magnetization Broyden mixing: rms(total) = 0.14437E-02 rms(broyden)= 0.14433E-02 rms(prec ) = 0.15999E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5692 7.9328 4.4363 2.5004 2.5004 1.8019 1.2962 1.2962 1.1751 1.1751 0.9515 0.9515 0.9557 0.9557 0.8549 0.8549 0.7349 0.7349 0.7424 0.3715 0.3715 0.3593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13978.43724379 -Hartree energ DENC = -20336.73820881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18173831 PAW double counting = 18932.41012914 -18787.95488898 entropy T*S EENTRO = 0.04808480 eigenvalues EBANDS = -2132.05676037 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43095652 eV energy without entropy = -383.47904132 energy(sigma->0) = -383.44698479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.4399605E-03 (-0.2183883E-05) number of electron 183.9999990 magnetization augmentation part 6.1485776 magnetization Broyden mixing: rms(total) = 0.45869E-03 rms(broyden)= 0.45326E-03 rms(prec ) = 0.52809E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6086 8.1377 5.0291 2.5870 2.5870 1.8488 1.8488 1.2500 1.2500 0.9166 0.9166 1.0376 1.0376 0.9130 0.9130 0.9034 0.9034 0.7277 0.7277 0.7514 0.3715 0.3715 0.3593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13978.43724379 -Hartree energ DENC = -20336.76100962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18127471 PAW double counting = 18931.95751944 -18787.50244511 entropy T*S EENTRO = 0.04810863 eigenvalues EBANDS = -2132.03379392 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43139648 eV energy without entropy = -383.47950511 energy(sigma->0) = -383.44743269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1922676E-03 (-0.5456144E-06) number of electron 183.9999990 magnetization augmentation part 6.1485618 magnetization Broyden mixing: rms(total) = 0.34369E-03 rms(broyden)= 0.34240E-03 rms(prec ) = 0.39047E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6290 8.3137 5.2691 2.6571 2.6571 2.1096 2.1096 1.1847 1.1847 1.1599 1.1599 0.9417 0.9417 0.3715 0.3715 0.3593 0.8467 0.8467 0.7387 0.7387 0.9297 0.9297 0.8869 0.7594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13978.43724379 -Hartree energ DENC = -20336.78520842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18105853 PAW double counting = 18931.88310000 -18787.42812210 entropy T*S EENTRO = 0.04810789 eigenvalues EBANDS = -2132.00947403 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43158875 eV energy without entropy = -383.47969664 energy(sigma->0) = -383.44762471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1159796E-03 (-0.3320591E-06) number of electron 183.9999990 magnetization augmentation part 6.1485623 magnetization Broyden mixing: rms(total) = 0.33014E-03 rms(broyden)= 0.32955E-03 rms(prec ) = 0.37157E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6325 8.4484 5.5017 2.6792 2.6792 2.0453 2.0453 1.2536 1.2536 1.2851 1.2851 0.3715 0.3715 0.3593 0.9281 0.9281 1.1127 0.8991 0.8991 0.7311 0.7311 0.9705 0.8250 0.8250 0.7515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13978.43724379 -Hartree energ DENC = -20336.80535241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18110807 PAW double counting = 18931.56277307 -18787.10780333 entropy T*S EENTRO = 0.04811249 eigenvalues EBANDS = -2131.98949201 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43170473 eV energy without entropy = -383.47981722 energy(sigma->0) = -383.44774223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5000274E-04 (-0.1461192E-06) number of electron 183.9999990 magnetization augmentation part 6.1485621 magnetization Broyden mixing: rms(total) = 0.30948E-03 rms(broyden)= 0.30939E-03 rms(prec ) = 0.34198E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6745 8.5332 5.4934 2.7928 2.7928 2.5795 2.5795 1.6057 1.2559 1.2559 1.1558 1.1558 0.3715 0.3715 0.3593 0.9316 0.9316 0.9756 0.9756 0.8729 0.8729 0.7349 0.7349 0.9637 0.8076 0.7576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13978.43724379 -Hartree energ DENC = -20336.81419833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18113067 PAW double counting = 18931.51076857 -18787.05580416 entropy T*S EENTRO = 0.04811157 eigenvalues EBANDS = -2131.98071243 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43175473 eV energy without entropy = -383.47986630 energy(sigma->0) = -383.44779192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.5573669E-04 (-0.2268160E-06) number of electron 183.9999990 magnetization augmentation part 6.1485503 magnetization Broyden mixing: rms(total) = 0.34772E-03 rms(broyden)= 0.34632E-03 rms(prec ) = 0.38196E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6687 8.6766 5.9679 3.3256 2.3784 2.3784 2.3629 1.7903 1.2099 1.2099 1.1193 1.1193 1.1512 1.1512 0.9298 0.9298 0.3715 0.3715 0.3593 0.8606 0.8606 0.7343 0.7343 0.9274 0.8538 0.8538 0.7575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13978.43724379 -Hartree energ DENC = -20336.83169472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18130993 PAW double counting = 18931.55708797 -18787.10217656 entropy T*S EENTRO = 0.04809846 eigenvalues EBANDS = -2131.96338493 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43181047 eV energy without entropy = -383.47990893 energy(sigma->0) = -383.44784329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1106597E-04 (-0.8027743E-07) number of electron 183.9999990 magnetization augmentation part 6.1485529 magnetization Broyden mixing: rms(total) = 0.14457E-03 rms(broyden)= 0.14397E-03 rms(prec ) = 0.15289E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6429 8.7034 6.0424 3.5284 2.3981 2.3981 1.9862 1.9862 1.2489 1.2489 1.3322 1.1403 1.1403 0.9282 0.9282 0.3715 0.3715 0.3593 1.0094 1.0094 0.8623 0.8623 0.7335 0.7335 0.8376 0.8376 0.7393 0.6217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13978.43724379 -Hartree energ DENC = -20336.83506418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18134311 PAW double counting = 18931.51724353 -18787.06233811 entropy T*S EENTRO = 0.04810437 eigenvalues EBANDS = -2131.96005964 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43182153 eV energy without entropy = -383.47992590 energy(sigma->0) = -383.44785632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4839492E-05 (-0.4370777E-07) number of electron 183.9999990 magnetization augmentation part 6.1485529 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13978.43724379 -Hartree energ DENC = -20336.83637111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18136076 PAW double counting = 18931.52688004 -18787.07196162 entropy T*S EENTRO = 0.04810272 eigenvalues EBANDS = -2131.95878655 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43182637 eV energy without entropy = -383.47992910 energy(sigma->0) = -383.44786062 -------------------------------------------------------------------------------------------------------- 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 -57.5211 2 -57.3583 3 -57.9352 4 -57.6458 5 -57.5666 6 -58.0374 7 -92.9936 8 -93.4754 9 -93.0956 10 -92.8008 11 -92.7671 12 -93.1589 13 -93.5845 14 -93.0767 15 -92.9268 16 -92.8104 17 -79.3284 18 -79.7298 19 -80.3796 20 -80.1990 21 -79.5562 22 -79.6810 23 -80.4952 24 -80.3190 25 -72.0156 26 -72.2044 27 -72.2660 28 -71.9053 29 -72.2275 30 -72.3867 31 -41.6475 32 -41.5492 33 -43.3608 34 -41.1609 35 -41.1029 36 -41.2277 37 -41.7568 38 -41.7741 39 -41.7042 40 -44.7428 41 -44.6533 42 -39.7897 43 -39.7426 44 -39.6908 45 -39.7292 46 -39.7127 47 -39.7431 48 -42.8612 49 -42.9334 50 -42.9575 51 -42.9657 52 -41.7475 53 -41.6912 54 -43.6705 55 -41.3894 56 -41.3023 57 -41.4169 58 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-5.8797 2.00002 89 -5.4022 2.05148 90 -5.3790 2.01934 91 -5.3677 1.99627 92 -5.3448 1.93289 93 -0.8431 -0.00000 94 -0.7358 -0.00000 95 -0.3941 -0.00000 96 -0.3511 -0.00000 97 -0.2112 -0.00000 98 -0.1198 -0.00000 99 -0.0537 -0.00000 100 -0.0112 -0.00000 101 0.1602 0.00000 102 0.2356 0.00000 103 0.2827 0.00000 104 0.3357 0.00000 105 0.3785 0.00000 106 0.3888 0.00000 107 0.5025 0.00000 108 0.5163 0.00000 109 0.5436 0.00000 110 0.6102 0.00000 111 0.6293 0.00000 112 0.6440 0.00000 113 0.6655 0.00000 114 0.7065 0.00000 115 0.7470 0.00000 116 0.7574 0.00000 117 0.7958 0.00000 118 0.8113 0.00000 119 0.8259 0.00000 120 0.8431 0.00000 121 0.8974 0.00000 122 0.9134 0.00000 123 0.9274 0.00000 124 1.0343 0.00000 125 1.0449 0.00000 126 1.0747 0.00000 127 1.0855 0.00000 128 1.1152 0.00000 129 1.1449 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 10.176 13.531 0.001 0.003 -0.001 -0.004 -0.011 0.004 13.531 17.992 0.002 0.004 -0.002 -0.006 -0.014 0.005 0.001 0.002 -4.313 0.002 -0.003 8.440 -0.003 0.005 0.003 0.004 0.002 -4.310 0.001 -0.003 8.435 -0.001 -0.001 -0.002 -0.003 0.001 -4.307 0.005 -0.001 8.428 -0.004 -0.006 8.440 -0.003 0.005 -18.650 0.005 -0.010 -0.011 -0.014 -0.003 8.435 -0.001 0.005 -18.641 0.003 0.004 0.005 0.005 -0.001 8.428 -0.010 0.003 -18.628 total augmentation occupancy for first ion, spin component: 1 7.241 -3.066 0.102 0.207 -0.040 0.015 0.032 -0.007 -3.066 1.326 -0.077 -0.163 0.037 -0.008 -0.018 0.004 0.102 -0.077 1.589 -0.001 -0.005 0.137 -0.003 0.006 0.207 -0.163 -0.001 1.586 0.001 -0.003 0.131 -0.002 -0.040 0.037 -0.005 0.001 1.598 0.006 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.007 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5021.72048 3708.18916 5248.51491 613.18485 -449.14205 1351.16507 Hartree 7019.16673 5839.23723 7478.43774 512.16844 -374.83853 1316.20427 E(xc) -723.85895 -724.07572 -723.92993 0.26583 -0.24443 -0.07284 Local -14033.13482-11536.53434-14693.46020 -1117.14641 801.77576 -2670.79963 n-local -65.54631 -63.28122 -63.93561 0.09953 -1.09552 -2.63941 augment 10.98677 10.25513 10.00063 -0.35974 1.51687 0.08086 Kinetic 2746.46593 2742.48575 2721.14854 -7.40235 20.68182 5.60269 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.4374278 -10.9612658 -10.4611852 0.8101486 -1.3460832 -0.4589985 in kB -2.0360875 -1.9513213 -1.8622971 0.1442224 -0.2396293 -0.0817108 external PRESSURE = -1.9499020 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.934E+02 -.326E+02 -.105E+03 -.922E+02 0.312E+02 0.102E+03 -.113E+01 0.139E+01 0.339E+01 -.222E-04 -.723E-04 0.538E-04 0.544E+02 0.183E+03 0.250E+02 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-.958E-04 -.248E+02 -.584E+02 -.563E+02 0.259E+02 0.655E+02 0.582E+02 -.106E+01 -.701E+01 -.185E+01 -.246E-04 -.143E-03 -.986E-04 -.741E+02 0.572E+02 -.467E+02 0.796E+02 -.613E+02 0.484E+02 -.555E+01 0.419E+01 -.170E+01 -.111E-03 0.609E-04 -.132E-03 -.694E+02 0.114E+02 0.637E+02 0.741E+02 -.100E+02 -.680E+02 -.500E+01 -.148E+01 0.455E+01 -.194E-03 0.154E-04 0.230E-03 -.344E+02 0.835E+02 -.322E+02 0.363E+02 -.891E+02 0.366E+02 -.199E+01 0.551E+01 -.425E+01 -.826E-04 0.295E-03 -.101E-03 ----------------------------------------------------------------------------------------------- 0.404E+02 -.604E+02 -.371E+02 -.277E-12 -.853E-13 0.213E-13 -.404E+02 0.604E+02 0.371E+02 0.174E-02 -.836E-02 0.256E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.16038 10.58200 4.64001 0.082445 -0.024252 -0.008343 7.70612 7.96673 3.93156 0.102955 -0.066580 -0.000818 3.79955 9.14914 3.17228 0.044503 0.003868 0.025434 19.66279 12.75053 7.53578 -0.024190 0.262304 0.084381 16.77220 11.58362 7.60587 -0.137588 0.124425 -0.129590 18.14857 15.49670 7.54084 -0.039274 -0.018112 -0.000566 7.78235 9.82975 4.02790 -0.448555 -0.140666 -0.270585 4.75043 10.73989 3.43509 0.049892 0.058049 0.040529 10.52907 10.82108 5.17208 -0.371572 0.092486 -0.013954 13.18735 9.51792 5.16133 0.059158 -0.131845 -0.144905 10.96155 8.48322 7.02797 0.032639 -0.161732 0.295922 18.47101 11.47882 6.84069 0.147080 -0.426138 0.246573 19.57476 14.48966 6.86222 -0.070060 -0.147594 0.014471 19.39219 8.41513 6.76104 -0.037635 0.292497 0.742154 17.42567 6.38844 5.68164 0.335079 0.242561 1.034508 17.27718 7.27506 8.61249 0.245047 0.610638 0.696421 8.14592 10.45110 2.54099 -0.060590 0.137922 -0.144172 8.97508 10.23850 5.07167 0.591672 0.209597 0.314492 5.46872 11.25287 2.01051 0.073847 -0.046983 0.114206 3.69685 11.96111 3.86847 0.034576 -0.020445 -0.043196 18.35124 11.64552 5.20424 -0.126189 -0.225446 -0.048096 19.08628 9.97844 7.19508 -0.076582 0.144919 -0.174637 19.44622 14.26316 5.20677 -0.062396 -0.115069 0.095967 20.99601 15.32842 7.07749 0.086755 0.232855 0.215920 11.56651 9.57141 5.79910 0.089109 0.004402 -0.079878 10.07136 9.21903 8.31565 -0.138424 -0.015366 -0.172052 13.85275 11.10333 5.23456 0.012462 0.168697 0.164145 18.03699 7.38184 7.05773 -0.247724 -0.573265 -1.109681 18.35479 7.69071 9.91942 -0.329497 -0.456157 -0.300091 18.44614 5.12212 5.12472 0.442921 0.131991 -0.498043 5.81204 10.01792 5.52167 -0.003325 -0.002176 0.033929 6.40055 11.60075 4.99460 -0.028415 -0.001564 -0.007772 7.39587 10.89212 2.08371 0.101115 -0.109356 0.101494 7.54547 7.49371 4.91150 -0.010830 0.026853 0.024655 8.65797 7.57944 3.53096 -0.051078 0.017761 0.011359 6.90583 7.63515 3.25424 -0.027746 -0.007772 -0.025541 3.01307 9.28367 2.41671 -0.056663 -0.009744 -0.041676 3.32482 8.79793 4.10138 -0.005909 -0.004062 0.007791 4.46869 8.35002 2.81972 -0.001130 -0.006270 0.000115 4.91072 11.72753 1.37856 -0.078947 0.068264 -0.098316 2.84299 11.70449 4.24663 -0.033848 -0.005355 0.009566 11.02112 11.23528 3.83241 0.019815 -0.003789 -0.048823 10.48201 11.99995 6.09119 -0.016620 -0.062985 -0.023640 13.90833 8.46333 5.94018 -0.004802 -0.003592 0.023820 13.24442 9.15620 3.70779 -0.036459 0.018276 0.072067 10.02809 7.49673 6.42120 -0.043113 -0.036416 -0.029656 12.15116 7.79148 7.61946 -0.097926 0.080336 -0.055004 9.12068 9.54073 8.12898 0.091789 -0.049633 0.026258 10.52981 9.85001 8.96642 0.071007 0.045731 0.056661 14.55654 11.40251 4.56688 0.063525 -0.017240 -0.108992 13.99494 11.56922 6.12914 -0.016475 -0.032302 -0.020317 19.54703 12.78017 8.63498 0.023839 0.002860 -0.057359 20.68854 12.39777 7.33922 0.042796 -0.063943 -0.014556 18.74629 12.46507 4.85763 0.103364 0.257961 -0.107869 16.75706 11.41314 8.69072 0.067526 -0.023363 0.033287 16.13080 10.82316 7.13213 -0.016539 0.015133 0.041625 16.31918 12.57241 7.40871 0.033893 -0.102338 0.031369 18.12696 16.50299 7.09539 -0.005848 0.015609 -0.000922 18.21214 15.61248 8.63505 0.017753 -0.006885 -0.025735 17.18264 15.01581 7.31914 0.035529 0.008727 0.001356 19.69764 15.00129 4.63495 0.042557 0.129678 -0.100855 21.01322 16.01638 7.76754 0.003103 -0.181709 -0.184008 19.72528 8.31841 5.33158 0.086926 -0.046472 -0.408282 20.56386 8.01412 7.60129 -0.013238 -0.004015 -0.113588 16.18066 5.77623 6.20831 -0.123650 -0.039218 -0.005860 17.19482 7.25638 4.52352 -0.060759 0.238727 -0.320737 16.14867 8.25606 8.74639 0.053884 -0.115396 -0.049992 16.78998 5.89444 8.81441 -0.058550 -0.231441 0.001778 18.51106 8.65897 10.16681 0.068749 0.161954 0.052079 19.15204 7.10175 10.15243 -0.026097 0.114139 -0.011275 19.19869 5.34700 4.45980 -0.348718 -0.103657 0.284589 18.73266 4.35861 5.72859 -0.020346 -0.078877 0.100458 ----------------------------------------------------------------------------------- total drift: -0.051706 -0.027624 0.013064 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4318263745 eV energy without entropy= -383.4799290973 energy(sigma->0) = -383.44786062 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.505 0.017 2.194 4 0.672 1.493 0.013 2.178 5 0.672 1.504 0.017 2.193 6 0.671 1.503 0.017 2.192 7 0.667 0.966 0.341 1.975 8 0.672 0.957 0.317 1.946 9 0.677 0.959 0.263 1.898 10 0.678 0.985 0.241 1.904 11 0.679 0.981 0.236 1.896 12 0.666 0.960 0.334 1.960 13 0.672 0.958 0.318 1.949 14 0.675 0.969 0.275 1.919 15 0.680 0.978 0.228 1.886 16 0.679 0.980 0.238 1.897 17 1.243 2.950 0.010 4.203 18 1.236 2.973 0.005 4.214 19 1.242 2.954 0.010 4.206 20 1.245 2.943 0.010 4.199 21 1.243 2.955 0.011 4.209 22 1.235 2.969 0.004 4.209 23 1.242 2.954 0.010 4.206 24 1.245 2.942 0.010 4.197 25 0.974 2.201 0.006 3.181 26 0.965 2.230 0.014 3.209 27 0.964 2.239 0.014 3.216 28 0.974 2.191 0.006 3.171 29 0.959 2.235 0.014 3.208 30 0.964 2.232 0.014 3.209 31 0.160 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.147 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.165 37 0.162 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.155 0.006 0.000 0.161 41 0.155 0.006 0.000 0.161 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.152 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.151 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.151 48 0.160 0.004 0.000 0.164 49 0.162 0.004 0.000 0.166 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 0.161 53 0.159 0.002 0.000 0.161 54 0.150 0.006 0.000 0.157 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.161 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.155 0.006 0.000 0.161 62 0.153 0.006 0.000 0.159 63 0.155 0.001 0.000 0.155 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.153 66 0.154 0.001 0.000 0.155 67 0.151 0.001 0.000 0.152 68 0.153 0.001 0.000 0.154 69 0.162 0.004 0.000 0.166 70 0.161 0.004 0.000 0.165 71 0.158 0.004 0.000 0.162 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.11 55.77 3.03 91.91 total amount of memory used by VASP MPI-rank0 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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): 705.893 User time (sec): 616.454 System time (sec): 89.440 Elapsed time (sec): 706.651 Maximum memory used (kb): 1305320. Average memory used (kb): N/A Minor page faults: 395522 Major page faults: 0 Voluntary context switches: 12908