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 13:09:14 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 1.10 8 1.86 7 1.88 2 0.257 0.398 0.262- 35 1.10 34 1.10 36 1.10 7 1.87 3 0.127 0.457 0.211- 39 1.10 38 1.10 37 1.10 8 1.87 4 0.655 0.638 0.503- 52 1.10 53 1.11 13 1.86 12 1.89 5 0.559 0.579 0.506- 57 1.10 56 1.10 55 1.10 12 1.87 6 0.605 0.775 0.503- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.259 0.491 0.268- 17 1.65 18 1.66 2 1.87 1 1.88 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 1.49 18 1.65 25 1.75 10 0.440 0.476 0.344- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.616 0.573 0.456- 22 1.64 21 1.66 5 1.87 4 1.89 13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.646 0.421 0.452- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.581 0.320 0.381- 65 1.49 66 1.49 30 1.73 28 1.74 16 0.576 0.365 0.576- 67 1.49 68 1.50 29 1.70 28 1.77 17 0.272 0.523 0.169- 33 0.98 7 1.65 18 0.299 0.512 0.339- 9 1.65 7 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 0.98 12 1.66 22 0.636 0.499 0.479- 14 1.64 12 1.64 23 0.648 0.713 0.347- 61 0.97 13 1.68 24 0.700 0.766 0.472- 62 0.97 13 1.67 25 0.386 0.478 0.386- 10 1.74 9 1.75 11 1.76 26 0.336 0.461 0.554- 49 1.02 48 1.02 11 1.72 27 0.462 0.556 0.349- 50 1.02 51 1.02 10 1.73 28 0.601 0.368 0.469- 15 1.74 14 1.74 16 1.77 29 0.611 0.384 0.661- 69 1.02 70 1.02 16 1.70 30 0.615 0.256 0.342- 72 1.01 71 1.02 15 1.73 31 0.194 0.501 0.368- 1 1.10 32 0.213 0.580 0.333- 1 1.10 33 0.246 0.544 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 1.49 44 0.464 0.423 0.396- 10 1.50 45 0.441 0.458 0.247- 10 1.49 46 0.334 0.375 0.428- 11 1.49 47 0.405 0.390 0.508- 11 1.49 48 0.304 0.477 0.542- 26 1.02 49 0.351 0.492 0.598- 26 1.02 50 0.485 0.570 0.304- 27 1.02 51 0.467 0.578 0.409- 27 1.02 52 0.652 0.639 0.576- 4 1.10 53 0.690 0.620 0.489- 4 1.11 54 0.625 0.624 0.324- 21 0.98 55 0.559 0.570 0.579- 5 1.10 56 0.537 0.541 0.475- 5 1.10 57 0.544 0.629 0.494- 5 1.10 58 0.604 0.825 0.473- 6 1.10 59 0.607 0.780 0.575- 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 1.50 64 0.685 0.401 0.506- 14 1.49 65 0.539 0.288 0.414- 15 1.49 66 0.573 0.363 0.301- 15 1.49 67 0.538 0.413 0.583- 16 1.49 68 0.560 0.295 0.587- 16 1.50 69 0.617 0.433 0.678- 29 1.02 70 0.638 0.355 0.677- 29 1.02 71 0.640 0.267 0.298- 30 1.02 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) 0.205430450 0.528961510 0.309493790 0.256964030 0.398205400 0.261940450 0.126718920 0.457488370 0.211485370 0.655399030 0.637859060 0.502614990 0.558864480 0.579257610 0.506445440 0.604946520 0.774731740 0.502608340 0.259096830 0.491317880 0.268037710 0.158418000 0.537102080 0.229122100 0.350666200 0.541219610 0.344691280 0.439666610 0.475873990 0.343982910 0.365321250 0.423822940 0.469022450 0.615769050 0.573412040 0.456232740 0.652501600 0.724341560 0.457618600 0.646270710 0.421040890 0.451820000 0.581063120 0.319865300 0.380641100 0.576349590 0.364669590 0.576065260 0.271652530 0.523027970 0.169395820 0.299381310 0.512119340 0.338617020 0.182424400 0.562863670 0.134259070 0.123213210 0.598064440 0.257551210 0.611883920 0.581978600 0.346582950 0.635947810 0.498957600 0.479385090 0.648149580 0.713130200 0.347141490 0.699932240 0.766271390 0.472177520 0.385571970 0.478366280 0.386350540 0.335741980 0.461183150 0.554055950 0.461846080 0.555506740 0.349282280 0.600848000 0.368307200 0.468569240 0.611311600 0.384201030 0.661437720 0.615221320 0.256239600 0.341801770 0.193747730 0.500819640 0.368323470 0.213262540 0.579957080 0.333078080 0.246456100 0.544435400 0.139155600 0.251549210 0.374953560 0.327486280 0.288608630 0.379005730 0.235234090 0.230211910 0.381613700 0.216860340 0.100378740 0.464071310 0.161083720 0.110899650 0.439867920 0.273446060 0.149005480 0.417501480 0.187959250 0.163778960 0.586352170 0.091791160 0.094772520 0.585327870 0.282934300 0.367369610 0.561671800 0.255095440 0.349347820 0.599889720 0.406049990 0.463675860 0.423251520 0.396318730 0.441426010 0.457990820 0.247376540 0.334098080 0.374679180 0.428064400 0.404828170 0.389794150 0.507925500 0.304042110 0.477071260 0.542112610 0.351158450 0.492365440 0.597777240 0.485205990 0.570147790 0.304307950 0.466639850 0.578489780 0.409142110 0.651580010 0.639084110 0.575725090 0.689536250 0.619533540 0.489399990 0.624952820 0.623583440 0.323766350 0.558798780 0.570446590 0.578875460 0.537371470 0.541303930 0.475249550 0.543979080 0.628636580 0.493826300 0.604212580 0.825100740 0.473053220 0.607137610 0.780471540 0.575490990 0.572813930 0.750697660 0.487841140 0.656570590 0.750180930 0.308987070 0.700480870 0.800739040 0.517832230 0.657651010 0.415850820 0.354687180 0.685405490 0.400584400 0.506403700 0.539164670 0.288478460 0.413778520 0.573049030 0.363062600 0.300926230 0.538420950 0.412831880 0.582517880 0.559551350 0.294641960 0.587415590 0.617209020 0.432686840 0.677741140 0.638348660 0.355343510 0.676510140 0.639953600 0.267351230 0.297560940 0.624454410 0.218049030 0.382266540 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) 0.20543045 0.52896151 0.30949379 0.25696403 0.39820540 0.26194045 0.12671892 0.45748837 0.21148537 0.65539903 0.63785906 0.50261499 0.55886448 0.57925761 0.50644544 0.60494652 0.77473174 0.50260834 0.25909683 0.49131788 0.26803771 0.15841800 0.53710208 0.22912210 0.35066620 0.54121961 0.34469128 0.43966661 0.47587399 0.34398291 0.36532125 0.42382294 0.46902245 0.61576905 0.57341204 0.45623274 0.65250160 0.72434156 0.45761860 0.64627071 0.42104089 0.45182000 0.58106312 0.31986530 0.38064110 0.57634959 0.36466959 0.57606526 0.27165253 0.52302797 0.16939582 0.29938131 0.51211934 0.33861702 0.18242440 0.56286367 0.13425907 0.12321321 0.59806444 0.25755121 0.61188392 0.58197860 0.34658295 0.63594781 0.49895760 0.47938509 0.64814958 0.71313020 0.34714149 0.69993224 0.76627139 0.47217752 0.38557197 0.47836628 0.38635054 0.33574198 0.46118315 0.55405595 0.46184608 0.55550674 0.34928228 0.60084800 0.36830720 0.46856924 0.61131160 0.38420103 0.66143772 0.61522132 0.25623960 0.34180177 0.19374773 0.50081964 0.36832347 0.21326254 0.57995708 0.33307808 0.24645610 0.54443540 0.13915560 0.25154921 0.37495356 0.32748628 0.28860863 0.37900573 0.23523409 0.23021191 0.38161370 0.21686034 0.10037874 0.46407131 0.16108372 0.11089965 0.43986792 0.27344606 0.14900548 0.41750148 0.18795925 0.16377896 0.58635217 0.09179116 0.09477252 0.58532787 0.28293430 0.36736961 0.56167180 0.25509544 0.34934782 0.59988972 0.40604999 0.46367586 0.42325152 0.39631873 0.44142601 0.45799082 0.24737654 0.33409808 0.37467918 0.42806440 0.40482817 0.38979415 0.50792550 0.30404211 0.47707126 0.54211261 0.35115845 0.49236544 0.59777724 0.48520599 0.57014779 0.30430795 0.46663985 0.57848978 0.40914211 0.65158001 0.63908411 0.57572509 0.68953625 0.61953354 0.48939999 0.62495282 0.62358344 0.32376635 0.55879878 0.57044659 0.57887546 0.53737147 0.54130393 0.47524955 0.54397908 0.62863658 0.49382630 0.60421258 0.82510074 0.47305322 0.60713761 0.78047154 0.57549099 0.57281393 0.75069766 0.48784114 0.65657059 0.75018093 0.30898707 0.70048087 0.80073904 0.51783223 0.65765101 0.41585082 0.35468718 0.68540549 0.40058440 0.50640370 0.53916467 0.28847846 0.41377852 0.57304903 0.36306260 0.30092623 0.53842095 0.41283188 0.58251788 0.55955135 0.29464196 0.58741559 0.61720902 0.43268684 0.67774114 0.63834866 0.35534351 0.67651014 0.63995360 0.26735123 0.29756094 0.62445441 0.21804903 0.38226654 position of ions in cartesian coordinates (Angst): 6.16291350 10.57923020 4.64240685 7.70892090 7.96410800 3.92910675 3.80156760 9.14976740 3.17228055 19.66197090 12.75718120 7.53922485 16.76593440 11.58515220 7.59668160 18.14839560 15.49463480 7.53912510 7.77290490 9.82635760 4.02056565 4.75254000 10.74204160 3.43683150 10.51998600 10.82439220 5.17036920 13.18999830 9.51747980 5.15974365 10.95963750 8.47645880 7.03533675 18.47307150 11.46824080 6.84349110 19.57504800 14.48683120 6.86427900 19.38812130 8.42081780 6.77730000 17.43189360 6.39730600 5.70961650 17.29048770 7.29339180 8.64097890 8.14957590 10.46055940 2.54093730 8.98143930 10.24238680 5.07925530 5.47273200 11.25727340 2.01388605 3.69639630 11.96128880 3.86326815 18.35651760 11.63957200 5.19874425 19.07843430 9.97915200 7.19077635 19.44448740 14.26260400 5.20712235 20.99796720 15.32542780 7.08266280 11.56715910 9.56732560 5.79525810 10.07225940 9.22366300 8.31083925 13.85538240 11.11013480 5.23923420 18.02544000 7.36614400 7.02853860 18.33934800 7.68402060 9.92156580 18.45663960 5.12479200 5.12702655 5.81243190 10.01639280 5.52485205 6.39787620 11.59914160 4.99617120 7.39368300 10.88870800 2.08733400 7.54647630 7.49907120 4.91229420 8.65825890 7.58011460 3.52851135 6.90635730 7.63227400 3.25290510 3.01136220 9.28142620 2.41625580 3.32698950 8.79735840 4.10169090 4.47016440 8.35002960 2.81938875 4.91336880 11.72704340 1.37686740 2.84317560 11.70655740 4.24401450 11.02108830 11.23343600 3.82643160 10.48043460 11.99779440 6.09074985 13.91027580 8.46503040 5.94478095 13.24278030 9.15981640 3.71064810 10.02294240 7.49358360 6.42096600 12.14484510 7.79588300 7.61888250 9.12126330 9.54142520 8.13168915 10.53475350 9.84730880 8.96665860 14.55617970 11.40295580 4.56461925 13.99919550 11.56979560 6.13713165 19.54740030 12.78168220 8.63587635 20.68608750 12.39067080 7.34099985 18.74858460 12.47166880 4.85649525 16.76396340 11.40893180 8.68313190 16.12114410 10.82607860 7.12874325 16.31937240 12.57273160 7.40739450 18.12637740 16.50201480 7.09579830 18.21412830 15.60943080 8.63236485 17.18441790 15.01395320 7.31761710 19.69711770 15.00361860 4.63480605 21.01442610 16.01478080 7.76748345 19.72953030 8.31701640 5.32030770 20.56216470 8.01168800 7.59605550 16.17494010 5.76956920 6.20667780 17.19147090 7.26125200 4.51389345 16.15262850 8.25663760 8.73776820 16.78654050 5.89283920 8.81123385 18.51627060 8.65373680 10.16611710 19.15045980 7.10687020 10.14765210 19.19860800 5.34702460 4.46341410 18.73363230 4.36098060 5.73399810 -------------------------------------------------------------------------------------------------------- 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 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. 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 2388 Maximum index for augmentation-charges 1427 (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) : 0.1447844E+04 (-0.4419290E+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 = 13980.08676674 -Hartree energ DENC = -19498.59207003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.74353861 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00644861 eigenvalues EBANDS = -1103.25067955 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.84395657 eV energy without entropy = 1447.83750796 energy(sigma->0) = 1447.84180703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223858E+04 (-0.1146931E+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 = 13980.08676674 -Hartree energ DENC = -19498.59207003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.74353861 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05218120 eigenvalues EBANDS = -2327.15471176 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 223.98565694 eV energy without entropy = 223.93347574 energy(sigma->0) = 223.96826321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5870485E+03 (-0.5838917E+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 = 13980.08676674 -Hartree energ DENC = -19498.59207003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.74353861 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03256317 eigenvalues EBANDS = -2914.18355808 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.06280740 eV energy without entropy = -363.09537057 energy(sigma->0) = -363.07366179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7042461E+02 (-0.7018224E+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 = 13980.08676674 -Hartree energ DENC = -19498.59207003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.74353861 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03916625 eigenvalues EBANDS = -2984.61476893 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.48741517 eV energy without entropy = -433.52658142 energy(sigma->0) = -433.50047059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1573478E+01 (-0.1570961E+01) number of electron 183.9999989 magnetization augmentation part 8.2876257 magnetization Broyden mixing: rms(total) = 0.42619E+01 rms(broyden)= 0.42595E+01 rms(prec ) = 0.44221E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.08676674 -Hartree energ DENC = -19498.59207003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.74353861 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03932912 eigenvalues EBANDS = -2986.18840992 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.06089330 eV energy without entropy = -435.10022242 energy(sigma->0) = -435.07400301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4598075E+02 (-0.1481537E+02) number of electron 183.9999996 magnetization augmentation part 6.3926958 magnetization Broyden mixing: rms(total) = 0.20797E+01 rms(broyden)= 0.20789E+01 rms(prec ) = 0.21182E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1507 1.1507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.08676674 -Hartree energ DENC = -19927.48185704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.06035078 PAW double counting = 10123.93551008 -9978.44571638 entropy T*S EENTRO = 0.04605365 eigenvalues EBANDS = -2531.52295721 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08014379 eV energy without entropy = -389.12619744 energy(sigma->0) = -389.09549501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3468014E+01 (-0.1368076E+01) number of electron 183.9999999 magnetization augmentation part 6.1008345 magnetization Broyden mixing: rms(total) = 0.10409E+01 rms(broyden)= 0.10406E+01 rms(prec ) = 0.10661E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2878 1.2878 1.2878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.08676674 -Hartree energ DENC = -20070.39704519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.27286588 PAW double counting = 15015.71977955 -14870.95082552 entropy T*S EENTRO = 0.02511316 eigenvalues EBANDS = -2392.61048980 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.61212959 eV energy without entropy = -385.63724275 energy(sigma->0) = -385.62050065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1482861E+01 (-0.2069253E+00) number of electron 183.9999999 magnetization augmentation part 6.1964392 magnetization Broyden mixing: rms(total) = 0.43117E+00 rms(broyden)= 0.43110E+00 rms(prec ) = 0.45048E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4778 2.2818 1.0758 1.0758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.08676674 -Hartree energ DENC = -20143.57549643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.25935273 PAW double counting = 17236.38704132 -17091.82747070 entropy T*S EENTRO = 0.03905523 eigenvalues EBANDS = -2321.74022323 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.12926875 eV energy without entropy = -384.16832398 energy(sigma->0) = -384.14228716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5414910E+00 (-0.1524078E+00) number of electron 183.9999999 magnetization augmentation part 6.1676662 magnetization Broyden mixing: rms(total) = 0.13653E+00 rms(broyden)= 0.13637E+00 rms(prec ) = 0.15543E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3120 2.2796 1.1133 0.9276 0.9276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.08676674 -Hartree energ DENC = -20226.99840217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.49034758 PAW double counting = 18935.54708335 -18791.29754303 entropy T*S EENTRO = 0.02582161 eigenvalues EBANDS = -2241.68355739 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58777772 eV energy without entropy = -383.61359933 energy(sigma->0) = -383.59638492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5864003E-01 (-0.4113226E-01) number of electron 183.9999999 magnetization augmentation part 6.1614312 magnetization Broyden mixing: rms(total) = 0.10359E+00 rms(broyden)= 0.10340E+00 rms(prec ) = 0.12048E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1941 2.3088 1.0940 1.0262 0.7708 0.7708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.08676674 -Hartree energ DENC = -20242.59980212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.86364794 PAW double counting = 18972.58715972 -18828.30241548 entropy T*S EENTRO = 0.03168459 eigenvalues EBANDS = -2226.43788467 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52913769 eV energy without entropy = -383.56082228 energy(sigma->0) = -383.53969922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3583182E-01 (-0.1567069E-01) number of electron 183.9999999 magnetization augmentation part 6.1566036 magnetization Broyden mixing: rms(total) = 0.85894E-01 rms(broyden)= 0.85753E-01 rms(prec ) = 0.10295E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2010 2.2429 1.3723 1.1241 1.1241 0.8980 0.4444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.08676674 -Hartree energ DENC = -20252.04879138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.09153855 PAW double counting = 19005.96444974 -18861.65824423 entropy T*S EENTRO = 0.03912590 eigenvalues EBANDS = -2217.20985678 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49330587 eV energy without entropy = -383.53243177 energy(sigma->0) = -383.50634784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1051145E-01 (-0.2279981E-01) number of electron 184.0000000 magnetization augmentation part 6.1585271 magnetization Broyden mixing: rms(total) = 0.82669E-01 rms(broyden)= 0.82477E-01 rms(prec ) = 0.95390E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1377 2.1134 1.8199 1.0589 1.0589 0.7623 0.7623 0.3881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.08676674 -Hartree energ DENC = -20268.78493103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.35785738 PAW double counting = 18993.22925421 -18848.86101838 entropy T*S EENTRO = 0.03439823 eigenvalues EBANDS = -2200.78682718 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48279443 eV energy without entropy = -383.51719266 energy(sigma->0) = -383.49426050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.2022195E-01 (-0.9726703E-02) number of electron 183.9999999 magnetization augmentation part 6.1554821 magnetization Broyden mixing: rms(total) = 0.58986E-01 rms(broyden)= 0.58825E-01 rms(prec ) = 0.71487E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1116 2.1115 2.1115 1.0680 1.0680 0.8075 0.8075 0.4595 0.4595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.08676674 -Hartree energ DENC = -20276.93979037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.50443022 PAW double counting = 18983.75878460 -18839.37307081 entropy T*S EENTRO = 0.04025123 eigenvalues EBANDS = -2192.78164968 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46257248 eV energy without entropy = -383.50282371 energy(sigma->0) = -383.47598955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1151185E-01 (-0.2450525E-02) number of electron 184.0000000 magnetization augmentation part 6.1531434 magnetization Broyden mixing: rms(total) = 0.41295E-01 rms(broyden)= 0.41272E-01 rms(prec ) = 0.52420E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2065 2.5491 2.5491 1.0741 1.0741 0.9615 0.9615 0.6583 0.5153 0.5153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.08676674 -Hartree energ DENC = -20287.57849825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67793473 PAW double counting = 18973.84894454 -18829.43939626 entropy T*S EENTRO = 0.03933799 eigenvalues EBANDS = -2182.32785570 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45106063 eV energy without entropy = -383.49039862 energy(sigma->0) = -383.46417329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1743257E-02 (-0.2172208E-02) number of electron 183.9999999 magnetization augmentation part 6.1507728 magnetization Broyden mixing: rms(total) = 0.52861E-01 rms(broyden)= 0.52656E-01 rms(prec ) = 0.60718E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1883 2.7128 2.7128 1.1165 1.1165 1.0253 0.8669 0.8669 0.5292 0.5292 0.4068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.08676674 -Hartree energ DENC = -20305.48526192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.93696702 PAW double counting = 18952.25518883 -18807.80874259 entropy T*S EENTRO = 0.03833228 eigenvalues EBANDS = -2164.71427333 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44931737 eV energy without entropy = -383.48764966 energy(sigma->0) = -383.46209480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1255216E-03 (-0.3799390E-02) number of electron 184.0000000 magnetization augmentation part 6.1511634 magnetization Broyden mixing: rms(total) = 0.28473E-01 rms(broyden)= 0.28316E-01 rms(prec ) = 0.33940E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1785 3.1991 2.5394 0.9451 0.9451 1.0984 1.0984 1.0445 0.5796 0.5796 0.5544 0.3795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.08676674 -Hartree energ DENC = -20311.45952793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01310110 PAW double counting = 18945.54397616 -18801.09014378 entropy T*S EENTRO = 0.03852288 eigenvalues EBANDS = -2158.82359261 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44919185 eV energy without entropy = -383.48771473 energy(sigma->0) = -383.46203281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.5560855E-02 (-0.3425372E-03) number of electron 183.9999999 magnetization augmentation part 6.1496681 magnetization Broyden mixing: rms(total) = 0.13560E-01 rms(broyden)= 0.13548E-01 rms(prec ) = 0.18507E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2382 3.6948 2.4758 1.3205 1.1863 1.1863 0.9386 0.9386 0.7937 0.7937 0.5719 0.5719 0.3868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.08676674 -Hartree energ DENC = -20318.16320110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07773754 PAW double counting = 18932.06319970 -18787.60336960 entropy T*S EENTRO = 0.03798656 eigenvalues EBANDS = -2152.19557814 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45475271 eV energy without entropy = -383.49273927 energy(sigma->0) = -383.46741489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1129570E-01 (-0.2982533E-03) number of electron 183.9999999 magnetization augmentation part 6.1487470 magnetization Broyden mixing: rms(total) = 0.11155E-01 rms(broyden)= 0.11097E-01 rms(prec ) = 0.14088E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3112 4.2070 2.4911 1.9056 1.3879 0.9939 0.9939 1.0423 1.0423 0.7214 0.7214 0.5756 0.5756 0.3874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.08676674 -Hartree energ DENC = -20326.23389544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13660283 PAW double counting = 18920.72515641 -18776.26360781 entropy T*S EENTRO = 0.03788267 eigenvalues EBANDS = -2144.19665940 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46604841 eV energy without entropy = -383.50393107 energy(sigma->0) = -383.47867596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1176293E-01 (-0.1860803E-03) number of electron 183.9999999 magnetization augmentation part 6.1489031 magnetization Broyden mixing: rms(total) = 0.55094E-02 rms(broyden)= 0.55028E-02 rms(prec ) = 0.71503E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4625 5.6514 2.5584 2.4591 1.5883 0.9771 0.9771 1.1295 1.1295 0.9365 0.7691 0.7691 0.5714 0.5714 0.3875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.08676674 -Hartree energ DENC = -20332.17453792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15696152 PAW double counting = 18913.53079131 -18769.06798113 entropy T*S EENTRO = 0.03806076 eigenvalues EBANDS = -2138.28957821 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47781134 eV energy without entropy = -383.51587210 energy(sigma->0) = -383.49049826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9161518E-02 (-0.1111891E-03) number of electron 183.9999999 magnetization augmentation part 6.1492850 magnetization Broyden mixing: rms(total) = 0.97598E-02 rms(broyden)= 0.97436E-02 rms(prec ) = 0.10931E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4729 6.0377 2.7975 2.5125 1.3471 1.3471 0.9652 0.9652 1.1041 0.9963 0.9963 0.7434 0.7434 0.5750 0.5750 0.3873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.08676674 -Hartree energ DENC = -20335.78651948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16406082 PAW double counting = 18914.95628683 -18770.49173382 entropy T*S EENTRO = 0.03837484 eigenvalues EBANDS = -2134.69591438 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48697286 eV energy without entropy = -383.52534770 energy(sigma->0) = -383.49976447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.3658563E-02 (-0.2878719E-04) number of electron 183.9999999 magnetization augmentation part 6.1489654 magnetization Broyden mixing: rms(total) = 0.32677E-02 rms(broyden)= 0.32487E-02 rms(prec ) = 0.38107E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4978 6.4569 2.8746 2.4706 1.5920 1.5920 0.9746 0.9746 1.1301 1.0460 1.0460 0.7526 0.7526 0.7686 0.5730 0.5730 0.3874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.08676674 -Hartree energ DENC = -20336.45807310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16169412 PAW double counting = 18919.30574826 -18774.84194195 entropy T*S EENTRO = 0.03805971 eigenvalues EBANDS = -2134.02459079 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49063142 eV energy without entropy = -383.52869113 energy(sigma->0) = -383.50331799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3189931E-02 (-0.1871875E-04) number of electron 183.9999999 magnetization augmentation part 6.1489527 magnetization Broyden mixing: rms(total) = 0.21587E-02 rms(broyden)= 0.21526E-02 rms(prec ) = 0.26151E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5282 6.8374 3.1930 2.4118 1.7076 1.7076 1.2240 1.1170 1.1170 0.9571 0.9571 0.8531 0.8531 0.7544 0.7544 0.5738 0.5738 0.3874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.08676674 -Hartree energ DENC = -20336.88390195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15726654 PAW double counting = 18922.52133879 -18778.05680510 entropy T*S EENTRO = 0.03799450 eigenvalues EBANDS = -2133.59818647 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49382135 eV energy without entropy = -383.53181585 energy(sigma->0) = -383.50648618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2954559E-02 (-0.1355323E-04) number of electron 183.9999999 magnetization augmentation part 6.1489472 magnetization Broyden mixing: rms(total) = 0.18388E-02 rms(broyden)= 0.18331E-02 rms(prec ) = 0.21347E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5816 7.4343 3.5281 2.3376 2.3376 1.3355 1.3355 1.2199 1.2199 0.9923 0.9923 0.7631 0.7631 0.9341 0.9341 0.8065 0.5738 0.5738 0.3874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.08676674 -Hartree energ DENC = -20337.18360389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15156112 PAW double counting = 18926.16351985 -18781.69858690 entropy T*S EENTRO = 0.03796476 eigenvalues EBANDS = -2133.29610318 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49677591 eV energy without entropy = -383.53474067 energy(sigma->0) = -383.50943083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1574936E-02 (-0.6283568E-05) number of electron 183.9999999 magnetization augmentation part 6.1488340 magnetization Broyden mixing: rms(total) = 0.16434E-02 rms(broyden)= 0.16428E-02 rms(prec ) = 0.18547E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6050 7.6241 3.8206 2.3726 2.3726 1.6464 1.6464 1.1743 1.1743 0.9801 0.9801 1.0073 1.0073 0.7568 0.7568 0.8205 0.8205 0.5739 0.5739 0.3874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.08676674 -Hartree energ DENC = -20337.36518887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14888832 PAW double counting = 18926.52714458 -18782.06201350 entropy T*S EENTRO = 0.03794875 eigenvalues EBANDS = -2133.11360246 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49835085 eV energy without entropy = -383.53629960 energy(sigma->0) = -383.51100043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8932156E-03 (-0.3741952E-05) number of electron 183.9999999 magnetization augmentation part 6.1487332 magnetization Broyden mixing: rms(total) = 0.21434E-02 rms(broyden)= 0.21408E-02 rms(prec ) = 0.23864E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6471 7.9571 4.4955 2.4369 2.4369 1.6576 1.6576 1.1646 1.1646 1.0152 1.0152 1.0803 1.0803 1.0672 0.7622 0.7622 0.8262 0.8262 0.5739 0.5739 0.3874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.08676674 -Hartree energ DENC = -20337.42916226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14767993 PAW double counting = 18925.91449442 -18781.44950424 entropy T*S EENTRO = 0.03793656 eigenvalues EBANDS = -2133.04916081 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49924406 eV energy without entropy = -383.53718062 energy(sigma->0) = -383.51188958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.4722320E-03 (-0.2212870E-05) number of electron 183.9999999 magnetization augmentation part 6.1488013 magnetization Broyden mixing: rms(total) = 0.47296E-03 rms(broyden)= 0.45694E-03 rms(prec ) = 0.54363E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6751 8.1321 4.8365 2.5718 2.5718 1.9585 1.9585 1.2139 1.0519 1.0519 1.0870 1.0870 0.9985 0.9985 0.9144 0.9144 0.7617 0.7617 0.5739 0.5739 0.3874 0.7720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.08676674 -Hartree energ DENC = -20337.46742508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14638443 PAW double counting = 18926.16309836 -18781.69812834 entropy T*S EENTRO = 0.03800402 eigenvalues EBANDS = -2133.01012202 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49971630 eV energy without entropy = -383.53772032 energy(sigma->0) = -383.51238430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.2302900E-03 (-0.1030982E-05) number of electron 183.9999999 magnetization augmentation part 6.1488261 magnetization Broyden mixing: rms(total) = 0.89930E-03 rms(broyden)= 0.89686E-03 rms(prec ) = 0.99730E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6743 8.2964 5.1701 2.6743 2.6743 1.8164 1.8164 1.3672 1.0659 1.0659 1.1814 1.1814 0.9702 0.9702 0.3874 0.5739 0.5739 0.7612 0.7612 0.9268 0.9268 0.9191 0.7542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.08676674 -Hartree energ DENC = -20337.50096184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14646109 PAW double counting = 18925.50494943 -18781.03993481 entropy T*S EENTRO = 0.03801544 eigenvalues EBANDS = -2132.97694823 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49994659 eV energy without entropy = -383.53796203 energy(sigma->0) = -383.51261840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9897963E-04 (-0.2936635E-06) number of electron 183.9999999 magnetization augmentation part 6.1487994 magnetization Broyden mixing: rms(total) = 0.21276E-03 rms(broyden)= 0.20871E-03 rms(prec ) = 0.24870E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6783 8.4378 5.2880 2.8762 2.5872 1.8111 1.8111 1.4379 1.2039 1.2039 1.0823 1.0823 1.0912 1.0912 0.9907 0.9907 0.3874 0.7610 0.7610 0.5739 0.5739 0.8803 0.8803 0.7974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.08676674 -Hartree energ DENC = -20337.51137679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14651093 PAW double counting = 18925.04088289 -18780.57592215 entropy T*S EENTRO = 0.03799221 eigenvalues EBANDS = -2132.96660499 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50004557 eV energy without entropy = -383.53803778 energy(sigma->0) = -383.51270964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6248276E-04 (-0.2721038E-06) number of electron 183.9999999 magnetization augmentation part 6.1487724 magnetization Broyden mixing: rms(total) = 0.33450E-03 rms(broyden)= 0.33351E-03 rms(prec ) = 0.37097E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6973 8.5677 5.7299 3.0798 2.6424 1.9163 1.9163 1.5464 1.2528 1.2528 1.0031 1.0031 0.9830 0.9830 0.3874 0.5739 0.5739 0.7609 0.7609 1.0236 1.0236 1.0064 1.0064 0.9757 0.7649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.08676674 -Hartree energ DENC = -20337.52576125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14668825 PAW double counting = 18924.97432365 -18780.50937514 entropy T*S EENTRO = 0.03798332 eigenvalues EBANDS = -2132.95243920 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50010805 eV energy without entropy = -383.53809137 energy(sigma->0) = -383.51276915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.5158393E-04 (-0.1452495E-06) number of electron 183.9999999 magnetization augmentation part 6.1487814 magnetization Broyden mixing: rms(total) = 0.18277E-03 rms(broyden)= 0.18237E-03 rms(prec ) = 0.19852E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7055 8.6869 5.8960 3.3958 2.4739 2.1952 1.8604 1.8604 1.1034 1.1034 1.0631 1.0631 1.2366 0.9834 0.9834 0.3874 0.5739 0.5739 0.7611 0.7611 1.0739 1.0739 0.9557 0.9045 0.9045 0.7618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.08676674 -Hartree energ DENC = -20337.53262355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14655219 PAW double counting = 18924.90814305 -18780.44320474 entropy T*S EENTRO = 0.03798916 eigenvalues EBANDS = -2132.94548807 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50015963 eV energy without entropy = -383.53814879 energy(sigma->0) = -383.51282269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1910895E-04 (-0.8742393E-07) number of electron 183.9999999 magnetization augmentation part 6.1487963 magnetization Broyden mixing: rms(total) = 0.91415E-04 rms(broyden)= 0.91249E-04 rms(prec ) = 0.10656E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7205 8.7037 6.0963 3.5729 2.3916 2.3916 2.0081 2.0081 1.1848 1.1848 1.1119 1.1119 1.1733 1.1733 0.9858 0.9858 1.0123 1.0123 0.3874 0.5739 0.5739 0.7610 0.7610 1.0265 0.8894 0.8894 0.7609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.08676674 -Hartree energ DENC = -20337.53670398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14655114 PAW double counting = 18924.95616198 -18780.49121132 entropy T*S EENTRO = 0.03798994 eigenvalues EBANDS = -2132.94143883 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50017874 eV energy without entropy = -383.53816868 energy(sigma->0) = -383.51284205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1910740E-04 (-0.8598718E-07) number of electron 183.9999999 magnetization augmentation part 6.1487931 magnetization Broyden mixing: rms(total) = 0.95013E-04 rms(broyden)= 0.94837E-04 rms(prec ) = 0.10391E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7407 8.8108 6.4142 3.9928 2.5048 2.5048 2.0572 2.0572 1.1128 1.1128 1.3638 1.3638 1.0605 1.0605 1.1974 0.9799 0.9799 0.3874 0.5739 0.5739 0.7610 0.7610 1.0175 1.0175 0.8769 0.8488 0.8488 0.7577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.08676674 -Hartree energ DENC = -20337.54038274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14660357 PAW double counting = 18925.04640409 -18780.58146185 entropy T*S EENTRO = 0.03798830 eigenvalues EBANDS = -2132.93782154 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50019785 eV energy without entropy = -383.53818615 energy(sigma->0) = -383.51286061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9813739E-05 (-0.4072885E-07) number of electron 183.9999999 magnetization augmentation part 6.1487931 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13980.08676674 -Hartree energ DENC = -20337.54223437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14655362 PAW double counting = 18925.06033242 -18780.59537947 entropy T*S EENTRO = 0.03798889 eigenvalues EBANDS = -2132.93594109 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50020766 eV energy without entropy = -383.53819655 energy(sigma->0) = -383.51287063 -------------------------------------------------------------------------------------------------------- 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 -57.5814 2 -57.4074 3 -57.9652 4 -57.6746 5 -57.5750 6 -58.0271 7 -93.0623 8 -93.5167 9 -93.0015 10 -92.7282 11 -92.7111 12 -93.2035 13 -93.5839 14 -93.1758 15 -92.7643 16 -92.9156 17 -79.3735 18 -79.6724 19 -80.4110 20 -80.2374 21 -79.5006 22 -79.8831 23 -80.4877 24 -80.3104 25 -71.9004 26 -72.1515 27 -72.1941 28 -71.9505 29 -72.5181 30 -72.2054 31 -41.6993 32 -41.6044 33 -43.4289 34 -41.2085 35 -41.1686 36 -41.2690 37 -41.7593 38 -41.7942 39 -41.7286 40 -44.7511 41 -44.6897 42 -39.6907 43 -39.6924 44 -39.6287 45 -39.7083 46 -39.6661 47 -39.7735 48 -42.8467 49 -42.8892 50 -42.8803 51 -42.9003 52 -41.7978 53 -41.6974 54 -43.5291 55 -41.3883 56 -41.3174 57 -41.4641 58 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-5.8401 2.00000 89 -5.6192 2.00229 90 -5.3335 2.06236 91 -5.2933 2.01267 92 -5.2596 1.92267 93 -0.8431 -0.00000 94 -0.7572 -0.00000 95 -0.4177 -0.00000 96 -0.3177 -0.00000 97 -0.1966 -0.00000 98 -0.1180 -0.00000 99 -0.0516 -0.00000 100 -0.0258 -0.00000 101 0.1578 -0.00000 102 0.2284 0.00000 103 0.2807 0.00000 104 0.3535 0.00000 105 0.3843 0.00000 106 0.3991 0.00000 107 0.5003 0.00000 108 0.5144 0.00000 109 0.5510 0.00000 110 0.6112 0.00000 111 0.6408 0.00000 112 0.6548 0.00000 113 0.6780 0.00000 114 0.7062 0.00000 115 0.7553 0.00000 116 0.7683 0.00000 117 0.8056 0.00000 118 0.8165 0.00000 119 0.8300 0.00000 120 0.8525 0.00000 121 0.9073 0.00000 122 0.9186 0.00000 123 0.9272 0.00000 124 1.0522 0.00000 125 1.0544 0.00000 126 1.0753 0.00000 127 1.0922 0.00000 128 1.1161 0.00000 129 1.1582 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 10.180 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.536 17.999 0.002 0.004 -0.002 -0.006 -0.014 0.005 0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005 0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002 -0.001 -0.002 -0.003 0.001 -4.310 0.005 -0.002 8.434 -0.004 -0.006 8.446 -0.003 0.005 -18.662 0.005 -0.009 -0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.653 0.003 0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640 total augmentation occupancy for first ion, spin component: 1 7.254 -3.074 0.101 0.202 -0.036 0.015 0.032 -0.006 -3.074 1.330 -0.076 -0.160 0.036 -0.008 -0.018 0.004 0.101 -0.076 1.591 0.000 -0.006 0.137 -0.003 0.005 0.202 -0.160 0.000 1.586 0.000 -0.003 0.131 -0.002 -0.036 0.036 -0.006 0.000 1.601 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5019.69169 3713.19540 5247.18691 609.84448 -440.55173 1360.70329 Hartree 7016.47056 5842.69309 7478.38556 509.83292 -372.62694 1316.04005 E(xc) -723.82186 -724.03281 -723.84067 0.28329 -0.29859 -0.12821 Local -14028.00699-11545.07134-14692.27974 -1111.34872 792.09202 -2679.22318 n-local -65.37786 -63.06742 -64.67158 -0.05572 0.16540 -1.17360 augment 10.97061 10.24825 10.06742 -0.37116 1.43715 -0.01335 Kinetic 2746.24979 2742.15696 2721.03308 -7.83469 19.86281 4.56858 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.0613177 -11.1151293 -11.3562739 0.3504006 0.0801063 0.7735873 in kB -1.9691325 -1.9787120 -2.0216405 0.0623782 0.0142605 0.1377138 external PRESSURE = -1.9898283 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 ----------------------------------------------------------------------------------------------- 0.935E+02 -.321E+02 -.105E+03 -.924E+02 0.307E+02 0.102E+03 -.120E+01 0.138E+01 0.329E+01 -.912E-04 0.112E-04 0.613E-04 0.540E+02 0.182E+03 0.253E+02 -.537E+02 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-.262E+02 -.580E+02 -.561E+02 0.274E+02 0.650E+02 0.579E+02 -.120E+01 -.691E+01 -.181E+01 -.315E-05 -.267E-04 -.192E-04 -.749E+02 0.563E+02 -.463E+02 0.804E+02 -.603E+02 0.479E+02 -.561E+01 0.405E+01 -.165E+01 -.125E-04 0.697E-05 -.386E-04 -.696E+02 0.113E+02 0.645E+02 0.746E+02 -.985E+01 -.691E+02 -.511E+01 -.152E+01 0.472E+01 -.138E-03 -.395E-05 0.132E-03 -.338E+02 0.837E+02 -.324E+02 0.357E+02 -.893E+02 0.368E+02 -.190E+01 0.552E+01 -.429E+01 -.587E-04 0.179E-03 -.990E-04 ----------------------------------------------------------------------------------------------- 0.377E+02 -.585E+02 -.336E+02 0.156E-12 0.142E-12 0.377E-12 -.377E+02 0.585E+02 0.336E+02 0.177E-02 -.155E-02 -.304E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.16291 10.57923 4.64241 -0.048306 0.004963 0.001241 7.70892 7.96411 3.92911 -0.035755 -0.007360 -0.006960 3.80157 9.14977 3.17228 -0.008979 0.008243 -0.012212 19.66197 12.75718 7.53922 0.001130 -0.092891 -0.013847 16.76593 11.58515 7.59668 0.047813 -0.044897 0.021670 18.14840 15.49463 7.53913 0.012733 0.007621 -0.001902 7.77290 9.82636 4.02057 0.158006 0.039289 0.097281 4.75254 10.74204 3.43683 0.008758 0.008221 -0.005751 10.51999 10.82439 5.17037 0.126586 -0.027912 -0.018393 13.19000 9.51748 5.15974 0.000798 0.024099 0.021737 10.95964 8.47646 7.03534 -0.027920 0.076846 -0.079356 18.47307 11.46824 6.84349 -0.079259 0.187476 -0.105155 19.57505 14.48683 6.86428 -0.042461 0.003191 -0.068817 19.38812 8.42082 6.77730 -0.096309 -0.158438 -0.242576 17.43189 6.39731 5.70962 0.006212 -0.230068 -0.343867 17.29049 7.29339 8.64098 -0.428655 -0.267009 -0.739131 8.14958 10.46056 2.54094 -0.021316 0.023331 -0.015544 8.98144 10.24239 5.07926 -0.198165 -0.064553 -0.090565 5.47273 11.25727 2.01389 0.033723 -0.021781 0.070657 3.69640 11.96129 3.86327 0.029874 0.004366 -0.019474 18.35652 11.63957 5.19874 0.055817 0.025969 0.050614 19.07843 9.97915 7.19078 0.017077 -0.053540 0.081826 19.44449 14.26260 5.20712 -0.011714 -0.019361 0.048969 20.99797 15.32543 7.08266 0.046661 0.113185 0.111087 11.56716 9.56733 5.79526 -0.025702 0.016443 -0.015241 10.07226 9.22366 8.31084 -0.087394 -0.017637 -0.030415 13.85538 11.11013 5.23923 -0.051935 -0.013225 0.110458 18.02544 7.36614 7.02854 0.140721 0.297463 0.566563 18.33935 7.68402 9.92157 0.534180 0.010314 0.423036 18.45664 5.12479 5.12703 -0.063893 0.260069 -0.104776 5.81243 10.01639 5.52485 0.009819 -0.001672 0.006659 6.39788 11.59914 4.99617 0.008044 -0.003195 -0.007673 7.39368 10.88871 2.08733 0.005163 -0.017030 -0.003924 7.54648 7.49907 4.91229 -0.000458 0.009668 0.018800 8.65826 7.58011 3.52851 0.028666 -0.016198 -0.008956 6.90636 7.63227 3.25291 -0.005145 -0.017842 -0.004434 3.01136 9.28143 2.41626 0.008246 -0.007562 0.011956 3.32699 8.79736 4.10169 0.003951 0.002992 -0.001763 4.47016 8.35003 2.81939 -0.002351 -0.000907 0.001923 4.91337 11.72704 1.37687 -0.030101 0.025143 -0.037453 2.84318 11.70656 4.24401 -0.032429 -0.007750 0.012704 11.02109 11.23344 3.82643 -0.014548 -0.004588 0.025629 10.48043 11.99779 6.09075 -0.007647 0.000744 0.006857 13.91028 8.46503 5.94478 0.001383 0.006895 -0.003942 13.24278 9.15982 3.71065 -0.006307 0.000109 -0.011707 10.02294 7.49358 6.42097 -0.012391 -0.025359 0.006168 12.14485 7.79588 7.61888 0.042880 -0.025351 0.033073 9.12126 9.54143 8.13169 0.029386 -0.018150 0.007335 10.53475 9.84731 8.96666 0.039196 0.029623 0.033062 14.55618 11.40296 4.56462 0.061522 0.014134 -0.049097 13.99920 11.56980 6.13713 0.006189 -0.027932 -0.064221 19.54740 12.78168 8.63588 0.016338 0.022700 0.028360 20.68609 12.39067 7.34100 -0.024421 0.005906 0.006097 18.74858 12.47167 4.85650 -0.032712 -0.039311 0.034460 16.76396 11.40893 8.68313 0.018998 0.004383 -0.015879 16.12114 10.82608 7.12874 -0.033884 -0.005021 0.011977 16.31937 12.57273 7.40739 -0.010774 0.018937 0.002234 18.12638 16.50201 7.09580 -0.001514 0.004750 -0.005685 18.21413 15.60943 8.63236 0.007441 -0.002256 0.008662 17.18442 15.01395 7.31762 -0.014322 -0.013386 -0.007755 19.69712 15.00362 4.63481 0.005760 0.021882 -0.013631 21.01443 16.01478 7.76748 0.001149 -0.089033 -0.092869 19.72953 8.31702 5.32031 0.016213 0.024249 0.082737 20.56216 8.01169 7.59606 0.021415 -0.011300 0.044372 16.17494 5.76957 6.20668 -0.021135 -0.000645 0.006108 17.19147 7.26125 4.51389 0.007093 -0.032410 0.066877 16.15263 8.25664 8.73777 0.040698 0.008288 0.008539 16.78654 5.89284 8.81123 0.070729 0.089196 0.027463 18.51627 8.65374 10.16612 -0.017828 0.054080 0.026933 19.15046 7.10687 10.14765 -0.135756 0.072460 -0.037469 19.19861 5.34702 4.46341 -0.078404 -0.028581 0.075044 18.73363 4.36098 5.73400 0.039521 -0.113080 0.081270 ----------------------------------------------------------------------------------- total drift: -0.048046 -0.015044 0.013856 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5002076618 eV energy without entropy= -383.5381965526 energy(sigma->0) = -383.51287063 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.177 2 0.672 1.506 0.017 2.195 3 0.672 1.504 0.017 2.192 4 0.672 1.492 0.013 2.177 5 0.672 1.505 0.017 2.194 6 0.672 1.505 0.017 2.193 7 0.667 0.958 0.331 1.956 8 0.672 0.957 0.317 1.946 9 0.677 0.961 0.267 1.905 10 0.678 0.983 0.239 1.900 11 0.680 0.982 0.235 1.897 12 0.666 0.959 0.335 1.960 13 0.672 0.959 0.318 1.950 14 0.673 0.964 0.274 1.911 15 0.678 0.982 0.238 1.898 16 0.680 0.982 0.238 1.900 17 1.244 2.949 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.947 0.010 4.201 22 1.234 2.980 0.005 4.219 23 1.242 2.952 0.010 4.204 24 1.245 2.943 0.010 4.198 25 0.974 2.193 0.006 3.173 26 0.964 2.235 0.014 3.213 27 0.964 2.236 0.014 3.213 28 0.974 2.194 0.006 3.174 29 0.962 2.245 0.014 3.221 30 0.964 2.231 0.014 3.209 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.161 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 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 0.166 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 0.162 53 0.158 0.002 0.000 0.160 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.164 61 0.154 0.006 0.000 0.160 62 0.154 0.006 0.000 0.160 63 0.151 0.001 0.000 0.152 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.151 67 0.152 0.001 0.000 0.152 68 0.151 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.160 0.004 0.000 0.164 71 0.160 0.004 0.000 0.164 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. 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): 713.364 User time (sec): 639.423 System time (sec): 73.942 Elapsed time (sec): 712.907 Maximum memory used (kb): 1303248. Average memory used (kb): N/A Minor page faults: 401011 Major page faults: 0 Voluntary context switches: 11646