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 05:51:17 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 0.219 0.526 0.333- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.271 0.396 0.285- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.141 0.455 0.234- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.646 0.642 0.480- 53 1.10 52 1.11 12 1.83 13 1.86 5 0.555 0.585 0.502- 55 1.10 57 1.11 56 1.13 12 1.83 6 0.591 0.777 0.479- 60 1.10 59 1.10 58 1.10 13 1.88 7 0.273 0.489 0.291- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.173 0.535 0.252- 20 1.66 19 1.67 1 1.86 3 1.87 9 0.364 0.538 0.367- 42 1.48 43 1.50 18 1.65 25 1.75 10 0.449 0.471 0.356- 45 1.48 44 1.52 25 1.73 27 1.79 11 0.378 0.420 0.493- 47 1.49 46 1.50 26 1.73 25 1.75 12 0.607 0.578 0.438- 22 1.64 21 1.67 4 1.83 5 1.83 13 0.639 0.727 0.434- 24 1.66 23 1.68 4 1.86 6 1.88 14 0.632 0.423 0.429- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.567 0.322 0.358- 65 1.49 66 1.49 30 1.73 28 1.74 16 0.562 0.368 0.553- 67 1.49 68 1.50 29 1.71 28 1.78 17 0.286 0.521 0.193- 33 0.98 7 1.65 18 0.313 0.511 0.362- 9 1.65 7 1.65 19 0.197 0.561 0.158- 40 0.97 8 1.67 20 0.137 0.595 0.280- 41 0.97 8 1.66 21 0.596 0.586 0.329- 54 0.98 12 1.67 22 0.623 0.501 0.456- 14 1.64 12 1.64 23 0.634 0.716 0.324- 61 0.97 13 1.68 24 0.686 0.770 0.449- 62 0.97 13 1.66 25 0.397 0.473 0.408- 10 1.73 9 1.75 11 1.75 26 0.350 0.459 0.578- 49 1.02 48 1.02 11 1.73 27 0.458 0.559 0.344- 51 1.03 50 1.10 10 1.79 28 0.586 0.371 0.446- 14 1.74 15 1.74 16 1.78 29 0.597 0.386 0.639- 69 1.02 70 1.02 16 1.71 30 0.601 0.259 0.319- 72 1.02 71 1.02 15 1.73 31 0.208 0.498 0.391- 1 1.10 32 0.228 0.577 0.357- 1 1.10 33 0.261 0.542 0.162- 17 0.98 34 0.266 0.373 0.350- 2 1.10 35 0.303 0.377 0.258- 2 1.10 36 0.245 0.379 0.240- 2 1.10 37 0.115 0.461 0.184- 3 1.10 38 0.126 0.437 0.297- 3 1.10 39 0.164 0.415 0.211- 3 1.10 40 0.179 0.584 0.115- 19 0.97 41 0.109 0.583 0.306- 20 0.97 42 0.381 0.558 0.277- 9 1.48 43 0.364 0.597 0.429- 9 1.50 44 0.478 0.428 0.416- 10 1.52 45 0.454 0.447 0.263- 10 1.48 46 0.347 0.371 0.452- 11 1.50 47 0.419 0.387 0.531- 11 1.49 48 0.318 0.476 0.566- 26 1.02 49 0.366 0.490 0.621- 26 1.02 50 0.492 0.564 0.321- 27 1.10 51 0.456 0.580 0.406- 27 1.03 52 0.638 0.641 0.552- 4 1.11 53 0.680 0.624 0.468- 4 1.10 54 0.610 0.625 0.301- 21 0.98 55 0.554 0.580 0.575- 5 1.10 56 0.544 0.536 0.473- 5 1.13 57 0.534 0.627 0.478- 5 1.11 58 0.590 0.827 0.450- 6 1.10 59 0.593 0.782 0.552- 6 1.10 60 0.559 0.753 0.464- 6 1.10 61 0.642 0.753 0.286- 23 0.97 62 0.686 0.804 0.495- 24 0.97 63 0.643 0.418 0.331- 14 1.50 64 0.671 0.403 0.483- 14 1.49 65 0.525 0.290 0.391- 15 1.49 66 0.559 0.365 0.278- 15 1.49 67 0.525 0.417 0.562- 16 1.49 68 0.544 0.298 0.565- 16 1.50 69 0.603 0.435 0.655- 29 1.02 70 0.624 0.357 0.653- 29 1.02 71 0.626 0.270 0.276- 30 1.02 72 0.611 0.221 0.361- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.219377600 0.526222230 0.332871000 0.271464180 0.395825870 0.284590890 0.141292560 0.454934270 0.234359920 0.645868360 0.641638290 0.479567210 0.555166500 0.585083530 0.501791380 0.590902790 0.776659350 0.479444410 0.273089790 0.489054340 0.291019500 0.172761110 0.534684920 0.252064710 0.364186670 0.538462400 0.366581070 0.448541750 0.470727590 0.355774010 0.378484810 0.420287540 0.492889820 0.607060420 0.578241480 0.437949160 0.639214100 0.727367740 0.434082770 0.631994490 0.422721340 0.428665690 0.566879300 0.321709610 0.357937810 0.561727780 0.367654640 0.553421830 0.285754630 0.521100240 0.192641090 0.312516600 0.510592090 0.362404620 0.197194970 0.561178440 0.158107040 0.137343310 0.595284990 0.279870200 0.596312330 0.585705920 0.329095960 0.623381380 0.501047120 0.455721300 0.634123760 0.715592670 0.323910100 0.686347680 0.769617420 0.449350710 0.397140990 0.473264440 0.407598040 0.349679840 0.458603590 0.578349280 0.457621470 0.558847330 0.343805010 0.586209090 0.370896140 0.445717530 0.597345290 0.386371910 0.638555590 0.601374370 0.258570660 0.319326200 0.207889150 0.497557800 0.391368710 0.227516150 0.576956910 0.356979380 0.260524820 0.542314450 0.162270930 0.266245800 0.372614150 0.350217510 0.303160440 0.376682480 0.257848690 0.244690100 0.378900650 0.239769740 0.114757090 0.461202370 0.184314530 0.125702610 0.437367530 0.296640980 0.163602090 0.414934180 0.210902580 0.178529950 0.583741030 0.114617600 0.108943340 0.582701720 0.305659660 0.380505230 0.558021250 0.277052060 0.364033020 0.597035420 0.428609580 0.477911670 0.427798260 0.415731310 0.454111490 0.446844520 0.263055590 0.347197660 0.370660160 0.452380970 0.418764250 0.386857160 0.530836820 0.318283040 0.475612760 0.566433090 0.365761960 0.489596290 0.621436890 0.492438030 0.564489040 0.321297990 0.455723880 0.580335230 0.406126060 0.638011440 0.641386610 0.551582730 0.680177700 0.624291760 0.468454730 0.609798590 0.625392660 0.301204780 0.553675100 0.579770080 0.574978690 0.543512280 0.536013340 0.473015860 0.534298360 0.627281050 0.477966030 0.590119670 0.827118720 0.449884300 0.592878650 0.782480350 0.552387990 0.558693890 0.752875810 0.464288650 0.641973740 0.752839320 0.285605340 0.686425170 0.803685520 0.495134440 0.643067380 0.418176810 0.331071970 0.671150370 0.402703250 0.483217430 0.525031020 0.289871480 0.390746630 0.558543890 0.364871130 0.278327090 0.524713720 0.417071070 0.561711680 0.544401830 0.297942530 0.564631320 0.603175070 0.434937560 0.654973640 0.624243630 0.357312400 0.653328260 0.626130990 0.270117770 0.275728640 0.611005640 0.220992240 0.360553350 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) 0.21937760 0.52622223 0.33287100 0.27146418 0.39582587 0.28459089 0.14129256 0.45493427 0.23435992 0.64586836 0.64163829 0.47956721 0.55516650 0.58508353 0.50179138 0.59090279 0.77665935 0.47944441 0.27308979 0.48905434 0.29101950 0.17276111 0.53468492 0.25206471 0.36418667 0.53846240 0.36658107 0.44854175 0.47072759 0.35577401 0.37848481 0.42028754 0.49288982 0.60706042 0.57824148 0.43794916 0.63921410 0.72736774 0.43408277 0.63199449 0.42272134 0.42866569 0.56687930 0.32170961 0.35793781 0.56172778 0.36765464 0.55342183 0.28575463 0.52110024 0.19264109 0.31251660 0.51059209 0.36240462 0.19719497 0.56117844 0.15810704 0.13734331 0.59528499 0.27987020 0.59631233 0.58570592 0.32909596 0.62338138 0.50104712 0.45572130 0.63412376 0.71559267 0.32391010 0.68634768 0.76961742 0.44935071 0.39714099 0.47326444 0.40759804 0.34967984 0.45860359 0.57834928 0.45762147 0.55884733 0.34380501 0.58620909 0.37089614 0.44571753 0.59734529 0.38637191 0.63855559 0.60137437 0.25857066 0.31932620 0.20788915 0.49755780 0.39136871 0.22751615 0.57695691 0.35697938 0.26052482 0.54231445 0.16227093 0.26624580 0.37261415 0.35021751 0.30316044 0.37668248 0.25784869 0.24469010 0.37890065 0.23976974 0.11475709 0.46120237 0.18431453 0.12570261 0.43736753 0.29664098 0.16360209 0.41493418 0.21090258 0.17852995 0.58374103 0.11461760 0.10894334 0.58270172 0.30565966 0.38050523 0.55802125 0.27705206 0.36403302 0.59703542 0.42860958 0.47791167 0.42779826 0.41573131 0.45411149 0.44684452 0.26305559 0.34719766 0.37066016 0.45238097 0.41876425 0.38685716 0.53083682 0.31828304 0.47561276 0.56643309 0.36576196 0.48959629 0.62143689 0.49243803 0.56448904 0.32129799 0.45572388 0.58033523 0.40612606 0.63801144 0.64138661 0.55158273 0.68017770 0.62429176 0.46845473 0.60979859 0.62539266 0.30120478 0.55367510 0.57977008 0.57497869 0.54351228 0.53601334 0.47301586 0.53429836 0.62728105 0.47796603 0.59011967 0.82711872 0.44988430 0.59287865 0.78248035 0.55238799 0.55869389 0.75287581 0.46428865 0.64197374 0.75283932 0.28560534 0.68642517 0.80368552 0.49513444 0.64306738 0.41817681 0.33107197 0.67115037 0.40270325 0.48321743 0.52503102 0.28987148 0.39074663 0.55854389 0.36487113 0.27832709 0.52471372 0.41707107 0.56171168 0.54440183 0.29794253 0.56463132 0.60317507 0.43493756 0.65497364 0.62424363 0.35731240 0.65332826 0.62613099 0.27011777 0.27572864 0.61100564 0.22099224 0.36055335 position of ions in cartesian coordinates (Angst): 6.58132800 10.52444460 4.99306500 8.14392540 7.91651740 4.26886335 4.23877680 9.09868540 3.51539880 19.37605080 12.83276580 7.19350815 16.65499500 11.70167060 7.52687070 17.72708370 15.53318700 7.19166615 8.19269370 9.78108680 4.36529250 5.18283330 10.69369840 3.78097065 10.92560010 10.76924800 5.49871605 13.45625250 9.41455180 5.33661015 11.35454430 8.40575080 7.39334730 18.21181260 11.56482960 6.56923740 19.17642300 14.54735480 6.51124155 18.95983470 8.45442680 6.42998535 17.00637900 6.43419220 5.36906715 16.85183340 7.35309280 8.30132745 8.57263890 10.42200480 2.88961635 9.37549800 10.21184180 5.43606930 5.91584910 11.22356880 2.37160560 4.12029930 11.90569980 4.19805300 17.88936990 11.71411840 4.93643940 18.70144140 10.02094240 6.83581950 19.02371280 14.31185340 4.85865150 20.59043040 15.39234840 6.74026065 11.91422970 9.46528880 6.11397060 10.49039520 9.17207180 8.67523920 13.72864410 11.17694660 5.15707515 17.58627270 7.41792280 6.68576295 17.92035870 7.72743820 9.57833385 18.04123110 5.17141320 4.78989300 6.23667450 9.95115600 5.87053065 6.82548450 11.53913820 5.35469070 7.81574460 10.84628900 2.43406395 7.98737400 7.45228300 5.25326265 9.09481320 7.53364960 3.86773035 7.34070300 7.57801300 3.59654610 3.44271270 9.22404740 2.76471795 3.77107830 8.74735060 4.44961470 4.90806270 8.29868360 3.16353870 5.35589850 11.67482060 1.71926400 3.26830020 11.65403440 4.58489490 11.41515690 11.16042500 4.15578090 10.92099060 11.94070840 6.42914370 14.33735010 8.55596520 6.23596965 13.62334470 8.93689040 3.94583385 10.41592980 7.41320320 6.78571455 12.56292750 7.73714320 7.96255230 9.54849120 9.51225520 8.49649635 10.97285880 9.79192580 9.32155335 14.77314090 11.28978080 4.81946985 13.67171640 11.60670460 6.09189090 19.14034320 12.82773220 8.27374095 20.40533100 12.48583520 7.02682095 18.29395770 12.50785320 4.51807170 16.61025300 11.59540160 8.62468035 16.30536840 10.72026680 7.09523790 16.02895080 12.54562100 7.16949045 17.70359010 16.54237440 6.74826450 17.78635950 15.64960700 8.28581985 16.76081670 15.05751620 6.96432975 19.25921220 15.05678640 4.28408010 20.59275510 16.07371040 7.42701660 19.29202140 8.36353620 4.96607955 20.13451110 8.05406500 7.24826145 15.75093060 5.79742960 5.86119945 16.75631670 7.29742260 4.17490635 15.74141160 8.34142140 8.42567520 16.33205490 5.95885060 8.46946980 18.09525210 8.69875120 9.82460460 18.72730890 7.14624800 9.79992390 18.78392970 5.40235540 4.13592960 18.33016920 4.41984480 5.40830025 -------------------------------------------------------------------------------------------------------- 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 563000. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. 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 2382 Maximum index for augmentation-charges 1423 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1446307E+04 (-0.4422862E+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 = 15042.71291346 -Hartree energ DENC = -20562.37905549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.09806923 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02572489 eigenvalues EBANDS = -1104.00054060 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1446.30706367 eV energy without entropy = 1446.28133878 energy(sigma->0) = 1446.29848871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.1210740E+04 (-0.1135723E+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 = 15042.71291346 -Hartree energ DENC = -20562.37905549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.09806923 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04661391 eigenvalues EBANDS = -2314.76187674 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 235.56661656 eV energy without entropy = 235.52000264 energy(sigma->0) = 235.55107859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.6015084E+03 (-0.5979153E+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 = 15042.71291346 -Hartree energ DENC = -20562.37905549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.09806923 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03566153 eigenvalues EBANDS = -2916.25936141 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.94182051 eV energy without entropy = -365.97748203 energy(sigma->0) = -365.95370768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6630600E+02 (-0.6605601E+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 = 15042.71291346 -Hartree energ DENC = -20562.37905549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.09806923 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02888002 eigenvalues EBANDS = -2982.55857671 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.24781731 eV energy without entropy = -432.27669733 energy(sigma->0) = -432.25744398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1446384E+01 (-0.1443596E+01) number of electron 184.0000090 magnetization augmentation part 8.2568374 magnetization Broyden mixing: rms(total) = 0.42565E+01 rms(broyden)= 0.42541E+01 rms(prec ) = 0.44162E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15042.71291346 -Hartree energ DENC = -20562.37905549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.09806923 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02951343 eigenvalues EBANDS = -2984.00559394 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.69420113 eV energy without entropy = -433.72371456 energy(sigma->0) = -433.70403894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4557046E+02 (-0.1489191E+02) number of electron 184.0000076 magnetization augmentation part 6.3476326 magnetization Broyden mixing: rms(total) = 0.20754E+01 rms(broyden)= 0.20746E+01 rms(prec ) = 0.21133E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1474 1.1474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15042.71291346 -Hartree energ DENC = -20989.70803136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.25567265 PAW double counting = 10127.19958531 -9981.68649438 entropy T*S EENTRO = 0.03379465 eigenvalues EBANDS = -2531.17288529 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.12373936 eV energy without entropy = -388.15753401 energy(sigma->0) = -388.13500425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3414643E+01 (-0.1267284E+01) number of electron 184.0000076 magnetization augmentation part 6.0713936 magnetization Broyden mixing: rms(total) = 0.10390E+01 rms(broyden)= 0.10388E+01 rms(prec ) = 0.10642E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2895 1.2895 1.2895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15042.71291346 -Hartree energ DENC = -21130.35079653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.27516305 PAW double counting = 14996.52452938 -14851.70027910 entropy T*S EENTRO = 0.02641053 eigenvalues EBANDS = -2394.43874269 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.70909630 eV energy without entropy = -384.73550683 energy(sigma->0) = -384.71789981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1456160E+01 (-0.2121958E+00) number of electron 184.0000077 magnetization augmentation part 6.1618878 magnetization Broyden mixing: rms(total) = 0.42458E+00 rms(broyden)= 0.42454E+00 rms(prec ) = 0.44322E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4763 2.2829 1.0730 1.0730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15042.71291346 -Hartree energ DENC = -21205.32001463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.31076338 PAW double counting = 17260.10547984 -17115.49677919 entropy T*S EENTRO = 0.02023533 eigenvalues EBANDS = -2321.82724014 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25293636 eV energy without entropy = -383.27317169 energy(sigma->0) = -383.25968147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5721286E+00 (-0.6036098E-01) number of electron 184.0000076 magnetization augmentation part 6.1353711 magnetization Broyden mixing: rms(total) = 0.10120E+00 rms(broyden)= 0.10112E+00 rms(prec ) = 0.12255E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3905 2.2703 1.0311 1.0311 1.2293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15042.71291346 -Hartree energ DENC = -21288.90301961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.42619923 PAW double counting = 18948.90781610 -18804.59116994 entropy T*S EENTRO = 0.04439623 eigenvalues EBANDS = -2241.51964882 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.68080776 eV energy without entropy = -382.72520399 energy(sigma->0) = -382.69560650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.4180047E-01 (-0.4012307E-01) number of electron 184.0000076 magnetization augmentation part 6.1237418 magnetization Broyden mixing: rms(total) = 0.10784E+00 rms(broyden)= 0.10764E+00 rms(prec ) = 0.12422E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1936 2.2990 1.1983 0.9367 0.9367 0.5973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15042.71291346 -Hartree energ DENC = -21311.73477152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.96727423 PAW double counting = 18991.21426707 -18846.85208969 entropy T*S EENTRO = 0.05227056 eigenvalues EBANDS = -2219.24057700 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.63900729 eV energy without entropy = -382.69127785 energy(sigma->0) = -382.65643081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3512470E-01 (-0.7559998E-02) number of electron 184.0000076 magnetization augmentation part 6.1231777 magnetization Broyden mixing: rms(total) = 0.60553E-01 rms(broyden)= 0.60431E-01 rms(prec ) = 0.77256E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2090 2.2259 1.5807 1.0714 1.0714 0.6523 0.6523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15042.71291346 -Hartree energ DENC = -21317.02878105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.08353274 PAW double counting = 19014.62881680 -18870.25238191 entropy T*S EENTRO = 0.05302631 eigenvalues EBANDS = -2214.04271454 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.60388259 eV energy without entropy = -382.65690890 energy(sigma->0) = -382.62155802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2502363E-01 (-0.2844806E-02) number of electron 184.0000076 magnetization augmentation part 6.1234821 magnetization Broyden mixing: rms(total) = 0.41667E-01 rms(broyden)= 0.41623E-01 rms(prec ) = 0.56639E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2244 2.1634 2.1634 1.0849 1.0849 0.7975 0.7975 0.4796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15042.71291346 -Hartree energ DENC = -21335.06074965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.36923887 PAW double counting = 19010.98287733 -18866.54599618 entropy T*S EENTRO = 0.05129003 eigenvalues EBANDS = -2196.33013843 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.57885896 eV energy without entropy = -382.63014899 energy(sigma->0) = -382.59595564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1223321E-01 (-0.1662928E-02) number of electron 184.0000076 magnetization augmentation part 6.1215565 magnetization Broyden mixing: rms(total) = 0.29750E-01 rms(broyden)= 0.29697E-01 rms(prec ) = 0.42723E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2630 2.5767 2.5767 1.1001 1.1001 0.8914 0.6600 0.6600 0.5392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15042.71291346 -Hartree energ DENC = -21349.63339204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.59798775 PAW double counting = 18998.70963531 -18854.23982064 entropy T*S EENTRO = 0.05414739 eigenvalues EBANDS = -2182.00980259 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.56662575 eV energy without entropy = -382.62077314 energy(sigma->0) = -382.58467488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5819489E-02 (-0.3155508E-02) number of electron 184.0000076 magnetization augmentation part 6.1182572 magnetization Broyden mixing: rms(total) = 0.34972E-01 rms(broyden)= 0.34882E-01 rms(prec ) = 0.43179E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2528 2.7975 2.6377 1.1315 1.1315 0.9565 0.8555 0.8555 0.4549 0.4549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15042.71291346 -Hartree energ DENC = -21366.41459111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.84950481 PAW double counting = 18987.14671478 -18842.64473826 entropy T*S EENTRO = 0.05163837 eigenvalues EBANDS = -2165.50395390 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.56080626 eV energy without entropy = -382.61244463 energy(sigma->0) = -382.57801905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2692450E-02 (-0.2328109E-02) number of electron 184.0000076 magnetization augmentation part 6.1201836 magnetization Broyden mixing: rms(total) = 0.33268E-01 rms(broyden)= 0.33180E-01 rms(prec ) = 0.39222E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1797 2.9520 2.5882 1.1475 1.1475 0.9753 0.9087 0.9087 0.4640 0.4640 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15042.71291346 -Hartree energ DENC = -21374.34432252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.93449298 PAW double counting = 18974.04269892 -18829.52966348 entropy T*S EENTRO = 0.05279647 eigenvalues EBANDS = -2157.67412013 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.56349871 eV energy without entropy = -382.61629518 energy(sigma->0) = -382.58109753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3628586E-02 (-0.3701601E-03) number of electron 184.0000076 magnetization augmentation part 6.1178266 magnetization Broyden mixing: rms(total) = 0.18514E-01 rms(broyden)= 0.18472E-01 rms(prec ) = 0.24043E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1909 3.4285 2.5357 1.2116 1.2116 1.0338 0.9819 0.7430 0.7430 0.4402 0.4402 0.3303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15042.71291346 -Hartree energ DENC = -21378.94615233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.97633906 PAW double counting = 18963.84062752 -18819.32656704 entropy T*S EENTRO = 0.05286531 eigenvalues EBANDS = -2153.11885887 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.56712730 eV energy without entropy = -382.61999261 energy(sigma->0) = -382.58474907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6500471E-02 (-0.2884797E-03) number of electron 184.0000076 magnetization augmentation part 6.1163965 magnetization Broyden mixing: rms(total) = 0.11985E-01 rms(broyden)= 0.11963E-01 rms(prec ) = 0.16011E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3112 4.1415 2.5029 2.1954 1.1228 1.1228 0.8373 0.8373 0.8761 0.8761 0.4525 0.4525 0.3166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15042.71291346 -Hartree energ DENC = -21386.71899915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04604898 PAW double counting = 18947.37857442 -18802.85957758 entropy T*S EENTRO = 0.05293473 eigenvalues EBANDS = -2145.42722822 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.57362777 eV energy without entropy = -382.62656250 energy(sigma->0) = -382.59127268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1301474E-01 (-0.4498304E-03) number of electron 184.0000076 magnetization augmentation part 6.1152970 magnetization Broyden mixing: rms(total) = 0.13065E-01 rms(broyden)= 0.13035E-01 rms(prec ) = 0.15055E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3456 4.8046 2.4644 2.3765 1.0956 1.0465 1.0465 0.9558 0.9558 0.7608 0.7608 0.4573 0.4573 0.3107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15042.71291346 -Hartree energ DENC = -21395.75286472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10261149 PAW double counting = 18936.95552400 -18792.43652815 entropy T*S EENTRO = 0.05267258 eigenvalues EBANDS = -2136.46267676 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.58664251 eV energy without entropy = -382.63931509 energy(sigma->0) = -382.60420004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5589739E-02 (-0.1311896E-03) number of electron 184.0000076 magnetization augmentation part 6.1166626 magnetization Broyden mixing: rms(total) = 0.72467E-02 rms(broyden)= 0.72378E-02 rms(prec ) = 0.85576E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3697 5.2218 2.4999 2.4999 1.0315 1.0315 1.1474 1.1474 1.0796 0.7868 0.7868 0.7176 0.4566 0.4566 0.3118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15042.71291346 -Hartree energ DENC = -21398.39083553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10564333 PAW double counting = 18934.50216833 -18789.97959126 entropy T*S EENTRO = 0.05268148 eigenvalues EBANDS = -2133.83691766 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.59223225 eV energy without entropy = -382.64491373 energy(sigma->0) = -382.60979275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6538975E-02 (-0.4384469E-04) number of electron 184.0000076 magnetization augmentation part 6.1164927 magnetization Broyden mixing: rms(total) = 0.37218E-02 rms(broyden)= 0.37130E-02 rms(prec ) = 0.48344E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4381 5.9037 2.7450 2.5056 1.3770 1.3770 1.2027 1.0067 1.0067 0.8043 0.8043 0.8063 0.8063 0.4569 0.4569 0.3115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15042.71291346 -Hartree energ DENC = -21400.06745568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10676459 PAW double counting = 18940.39764824 -18795.87539241 entropy T*S EENTRO = 0.05241446 eigenvalues EBANDS = -2132.16736949 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.59877123 eV energy without entropy = -382.65118569 energy(sigma->0) = -382.61624271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6303355E-02 (-0.2901421E-04) number of electron 184.0000076 magnetization augmentation part 6.1163997 magnetization Broyden mixing: rms(total) = 0.19510E-02 rms(broyden)= 0.19464E-02 rms(prec ) = 0.27104E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5056 6.7088 3.1042 2.1973 2.1973 1.2255 1.2255 0.9984 0.9984 0.8004 0.8004 0.9836 0.8123 0.8123 0.4568 0.4568 0.3115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15042.71291346 -Hartree energ DENC = -21401.46301331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10120037 PAW double counting = 18945.81418165 -18801.29108608 entropy T*S EENTRO = 0.05254364 eigenvalues EBANDS = -2130.77351991 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.60507458 eV energy without entropy = -382.65761822 energy(sigma->0) = -382.62258913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4219431E-02 (-0.1951249E-04) number of electron 184.0000076 magnetization augmentation part 6.1164711 magnetization Broyden mixing: rms(total) = 0.18897E-02 rms(broyden)= 0.18867E-02 rms(prec ) = 0.22977E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5824 7.3205 3.6171 2.2923 2.2923 1.3350 1.2825 1.2825 1.0153 1.0153 0.7962 0.7962 1.0107 0.8097 0.8097 0.4568 0.4568 0.3115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15042.71291346 -Hartree energ DENC = -21402.20210061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09381719 PAW double counting = 18947.37415320 -18802.84994334 entropy T*S EENTRO = 0.05244494 eigenvalues EBANDS = -2130.03228446 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.60929401 eV energy without entropy = -382.66173896 energy(sigma->0) = -382.62677566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.2979700E-02 (-0.1613193E-04) number of electron 184.0000076 magnetization augmentation part 6.1163810 magnetization Broyden mixing: rms(total) = 0.84933E-03 rms(broyden)= 0.84843E-03 rms(prec ) = 0.10927E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6274 7.7512 3.9938 2.4465 2.4465 1.8246 1.2927 0.9858 0.9858 1.0898 1.0898 0.7942 0.7942 1.0172 0.7782 0.7782 0.4568 0.4568 0.3115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15042.71291346 -Hartree energ DENC = -21402.54406183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08958105 PAW double counting = 18948.06755794 -18803.54353976 entropy T*S EENTRO = 0.05250468 eigenvalues EBANDS = -2129.68893484 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61227371 eV energy without entropy = -382.66477840 energy(sigma->0) = -382.62977527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1102292E-02 (-0.4810658E-05) number of electron 184.0000076 magnetization augmentation part 6.1163842 magnetization Broyden mixing: rms(total) = 0.66934E-03 rms(broyden)= 0.66859E-03 rms(prec ) = 0.83371E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6700 8.0628 4.5203 2.5987 2.5987 1.6166 1.6166 1.1829 1.1829 1.0348 1.0348 0.7967 0.7967 0.9592 0.9592 0.7724 0.7724 0.4568 0.4568 0.3115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15042.71291346 -Hartree energ DENC = -21402.64346465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08808021 PAW double counting = 18947.56881751 -18803.04469583 entropy T*S EENTRO = 0.05252005 eigenvalues EBANDS = -2129.58925235 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61337600 eV energy without entropy = -382.66589606 energy(sigma->0) = -382.63088269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5545879E-03 (-0.1941008E-05) number of electron 184.0000076 magnetization augmentation part 6.1163452 magnetization Broyden mixing: rms(total) = 0.40071E-03 rms(broyden)= 0.40049E-03 rms(prec ) = 0.50690E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6807 8.2853 4.9046 2.6067 2.6067 1.7815 1.7815 1.0252 1.0252 0.7956 0.7956 1.1235 1.1235 1.0282 1.0282 0.8836 0.7967 0.7967 0.4568 0.4568 0.3115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15042.71291346 -Hartree energ DENC = -21402.66667024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08684431 PAW double counting = 18947.52947315 -18803.00541441 entropy T*S EENTRO = 0.05250819 eigenvalues EBANDS = -2129.56529067 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61393059 eV energy without entropy = -382.66643879 energy(sigma->0) = -382.63143332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2149003E-03 (-0.7044293E-06) number of electron 184.0000076 magnetization augmentation part 6.1162958 magnetization Broyden mixing: rms(total) = 0.34451E-03 rms(broyden)= 0.34325E-03 rms(prec ) = 0.40792E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6912 8.3352 5.1920 2.6522 2.6522 1.7817 1.7817 1.2126 1.2126 1.1842 1.1842 1.0115 1.0115 0.7961 0.7961 0.9623 0.9623 0.7803 0.7803 0.4568 0.4568 0.3115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15042.71291346 -Hartree energ DENC = -21402.69331412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08709176 PAW double counting = 18947.73979840 -18803.21583798 entropy T*S EENTRO = 0.05250317 eigenvalues EBANDS = -2129.53900579 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61414549 eV energy without entropy = -382.66664866 energy(sigma->0) = -382.63164655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1455644E-03 (-0.4294639E-06) number of electron 184.0000076 magnetization augmentation part 6.1162891 magnetization Broyden mixing: rms(total) = 0.29477E-03 rms(broyden)= 0.29459E-03 rms(prec ) = 0.34316E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7496 8.4219 5.7035 2.9867 2.6383 2.1934 2.1934 1.1421 1.1421 1.2805 1.2805 1.0122 1.0122 0.7956 0.7956 1.0343 1.0343 1.0355 0.7823 0.7823 0.4568 0.4568 0.3115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15042.71291346 -Hartree energ DENC = -21402.69608471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08681061 PAW double counting = 18947.51311167 -18802.98919106 entropy T*S EENTRO = 0.05250050 eigenvalues EBANDS = -2129.53605713 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61429106 eV energy without entropy = -382.66679155 energy(sigma->0) = -382.63179122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1169109E-03 (-0.5036435E-06) number of electron 184.0000076 magnetization augmentation part 6.1163156 magnetization Broyden mixing: rms(total) = 0.20554E-03 rms(broyden)= 0.20523E-03 rms(prec ) = 0.22417E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7406 8.4243 5.9238 3.2291 2.6487 2.1560 2.1560 1.2306 1.2306 1.4020 1.2285 1.2285 1.0058 1.0058 0.7958 0.7958 0.9556 0.9556 0.8667 0.7844 0.7844 0.4568 0.4568 0.3115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15042.71291346 -Hartree energ DENC = -21402.71392927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08674563 PAW double counting = 18947.44010483 -18802.91618214 entropy T*S EENTRO = 0.05250064 eigenvalues EBANDS = -2129.51826670 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61440797 eV energy without entropy = -382.66690861 energy(sigma->0) = -382.63190818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1890345E-04 (-0.1205191E-06) number of electron 184.0000076 magnetization augmentation part 6.1163085 magnetization Broyden mixing: rms(total) = 0.11353E-03 rms(broyden)= 0.11349E-03 rms(prec ) = 0.13126E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7423 8.5012 5.9912 3.2773 2.5951 2.1911 2.1911 1.6098 1.6098 1.1964 1.1964 1.2166 1.0188 1.0188 0.7957 0.7957 1.0254 1.0254 0.8822 0.8822 0.7847 0.7847 0.4568 0.4568 0.3115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15042.71291346 -Hartree energ DENC = -21402.72071359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08688962 PAW double counting = 18947.41693907 -18802.89304209 entropy T*S EENTRO = 0.05250259 eigenvalues EBANDS = -2129.51162154 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61442687 eV energy without entropy = -382.66692947 energy(sigma->0) = -382.63192774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1992859E-04 (-0.2286419E-06) number of electron 184.0000076 magnetization augmentation part 6.1162715 magnetization Broyden mixing: rms(total) = 0.23820E-03 rms(broyden)= 0.23805E-03 rms(prec ) = 0.24971E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7340 8.5105 6.2693 3.5776 2.7184 2.1809 2.1809 1.5770 1.5770 1.1896 1.1896 1.1140 1.1140 0.9963 0.9963 0.7957 0.7957 0.9659 0.9659 0.9449 0.8984 0.7832 0.7832 0.4568 0.4568 0.3115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15042.71291346 -Hartree energ DENC = -21402.73082136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08699318 PAW double counting = 18947.36120306 -18802.83731893 entropy T*S EENTRO = 0.05250313 eigenvalues EBANDS = -2129.50162494 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61444680 eV energy without entropy = -382.66694993 energy(sigma->0) = -382.63194784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1226042E-04 (-0.6092029E-07) number of electron 184.0000076 magnetization augmentation part 6.1162882 magnetization Broyden mixing: rms(total) = 0.14657E-03 rms(broyden)= 0.14654E-03 rms(prec ) = 0.15508E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7483 8.6631 6.4534 3.9222 2.5584 2.5584 1.9772 1.9772 1.2182 1.2182 1.5619 0.3115 0.4568 0.4568 1.0338 1.0338 0.7956 0.7956 1.0211 1.0211 1.0443 1.0443 0.9875 0.9875 0.7808 0.7808 0.7971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15042.71291346 -Hartree energ DENC = -21402.73188626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08682233 PAW double counting = 18947.27038342 -18802.74645495 entropy T*S EENTRO = 0.05250350 eigenvalues EBANDS = -2129.50044616 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61445906 eV energy without entropy = -382.66696256 energy(sigma->0) = -382.63196023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7952587E-05 (-0.1074397E-06) number of electron 184.0000076 magnetization augmentation part 6.1162882 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15042.71291346 -Hartree energ DENC = -21402.73544804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08680056 PAW double counting = 18947.24189579 -18802.71794357 entropy T*S EENTRO = 0.05250437 eigenvalues EBANDS = -2129.49689518 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61446701 eV energy without entropy = -382.66697138 energy(sigma->0) = -382.63196847 -------------------------------------------------------------------------------------------------------- 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 -57.5076 2 -57.3682 3 -57.9287 4 -57.6471 5 -57.5241 6 -58.0716 7 -92.9739 8 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-.198E+01 0.541E+01 -.436E+01 0.120E-03 -.279E-03 0.280E-03 ----------------------------------------------------------------------------------------------- 0.283E+02 -.494E+02 -.338E+02 -.142E-13 -.213E-12 0.497E-13 -.283E+02 0.494E+02 0.338E+02 -.388E-03 0.134E-02 0.112E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.58133 10.52444 4.99306 -0.031112 -0.012212 -0.022020 8.14393 7.91652 4.26886 -0.014244 -0.012664 -0.012824 4.23878 9.09869 3.51540 -0.020526 -0.018963 -0.013261 19.37605 12.83277 7.19351 0.269710 0.080858 0.105091 16.65499 11.70167 7.52687 -0.843501 -0.750865 -0.564594 17.72708 15.53319 7.19167 0.062812 -0.045105 -0.013703 8.19269 9.78109 4.36529 0.070712 0.014869 0.047491 5.18283 10.69370 3.78097 0.014543 -0.042949 0.031670 10.92560 10.76925 5.49872 -0.287946 -0.033077 -0.104502 13.45625 9.41455 5.33661 0.459402 0.909340 0.548967 11.35454 8.40575 7.39335 -0.073395 -0.137371 -0.213662 18.21181 11.56483 6.56924 -0.197526 -0.041150 -0.405356 19.17642 14.54735 6.51124 0.054868 -0.011013 0.009830 18.95983 8.45443 6.42999 0.082638 -0.057949 -0.276855 17.00638 6.43419 5.36907 -0.161104 -0.045454 -0.287439 16.85183 7.35309 8.30133 -0.099654 -0.200474 -0.335823 8.57264 10.42200 2.88962 -0.017787 0.003146 -0.027301 9.37550 10.21184 5.43607 -0.210405 0.011094 0.032074 5.91585 11.22357 2.37161 -0.038178 0.021010 -0.042133 4.12030 11.90570 4.19805 -0.073678 0.060240 0.006395 17.88937 11.71412 4.93644 0.154152 0.078991 0.277372 18.70144 10.02094 6.83582 0.219824 0.018390 0.092628 19.02371 14.31185 4.85865 0.053030 0.043560 0.043243 20.59043 15.39235 6.74026 0.041261 0.139491 -0.093534 11.91423 9.46529 6.11397 -0.217581 -0.148260 -0.102096 10.49040 9.17207 8.67524 0.039390 0.004269 -0.053861 13.72864 11.17695 5.15708 2.966067 -0.875180 -0.233610 17.58627 7.41792 6.68576 0.086089 0.247687 0.447005 17.92036 7.72744 9.57833 0.277799 0.044654 0.251617 18.04123 5.17141 4.78989 -0.084602 0.132008 0.040495 6.23667 9.95116 5.87053 -0.010161 0.005529 0.007227 6.82548 11.53914 5.35469 -0.006750 -0.003169 -0.004058 7.81574 10.84629 2.43406 0.000925 -0.008743 -0.002203 7.98737 7.45228 5.25326 -0.009686 0.005065 0.027903 9.09481 7.53365 3.86773 -0.001578 0.015725 -0.005880 7.34070 7.57801 3.59655 -0.000024 -0.017577 -0.005637 3.44271 9.22405 2.76472 0.007550 -0.010596 0.005718 3.77108 8.74735 4.44961 0.008767 0.012484 -0.017364 4.90806 8.29868 3.16354 -0.008855 0.008946 -0.001562 5.35590 11.67482 1.71926 0.017405 -0.012842 0.023782 3.26830 11.65403 4.58489 0.003641 -0.006922 -0.000422 11.41516 11.16043 4.15578 -0.242012 -0.025199 -0.072697 10.92099 11.94071 6.42914 0.033749 -0.044752 -0.010202 14.33735 8.55597 6.23597 -0.090480 0.289494 -0.291054 13.62334 8.93689 3.94583 -0.223251 -0.284065 -0.207100 10.41593 7.41320 6.78571 0.009751 -0.016386 0.145852 12.56293 7.73714 7.96255 -0.059264 0.039279 -0.004472 9.54849 9.51226 8.49650 -0.044677 -0.000880 0.001981 10.97286 9.79193 9.32155 0.026662 0.003675 0.026339 14.77314 11.28978 4.81947 -2.265362 0.210172 0.630920 13.67172 11.60670 6.09189 0.267020 0.079478 -0.163974 19.14034 12.82773 8.27374 0.359970 0.108639 -0.016300 20.40533 12.48584 7.02682 0.205616 0.206247 0.124218 18.29396 12.50785 4.51807 -0.154035 -0.115586 0.183590 16.61025 11.59540 8.62468 0.279048 0.140554 -0.274381 16.30537 10.72027 7.09524 -0.825891 0.649141 0.451744 16.02895 12.54562 7.16949 0.004531 -0.430023 0.205962 17.70359 16.54237 6.74826 0.024257 -0.034939 0.008259 17.78636 15.64961 8.28582 0.018880 -0.010073 -0.018604 16.76082 15.05752 6.96433 0.046335 -0.037856 -0.010008 19.25921 15.05679 4.28408 -0.006025 0.027414 -0.040556 20.59276 16.07371 7.42702 0.029622 0.100430 0.043011 19.29202 8.36354 4.96608 -0.001765 -0.042582 0.130142 20.13451 8.05407 7.24826 0.042178 -0.126608 0.026354 15.75093 5.79743 5.86120 0.012154 -0.009590 0.001363 16.75632 7.29742 4.17491 0.014419 -0.051842 0.047580 15.74141 8.34142 8.42568 0.009952 0.003814 -0.049892 16.33205 5.95885 8.46947 0.043848 0.084862 -0.010764 18.09525 8.69875 9.82460 -0.000153 -0.044676 0.010371 18.72731 7.14625 9.79992 -0.079431 0.063248 -0.034853 18.78393 5.40236 4.13593 0.050346 0.006345 -0.050959 18.33017 4.41984 5.40830 0.031720 -0.102559 0.059319 ----------------------------------------------------------------------------------- total drift: -0.005237 -0.019017 -0.013602 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.6144670133 eV energy without entropy= -382.6669713821 energy(sigma->0) = -382.63196847 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.494 0.013 2.179 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.674 1.511 0.014 2.199 5 0.671 1.503 0.017 2.190 6 0.671 1.501 0.017 2.189 7 0.667 0.962 0.335 1.964 8 0.673 0.961 0.320 1.953 9 0.681 0.964 0.269 1.914 10 0.684 0.972 0.223 1.880 11 0.679 0.980 0.235 1.894 12 0.669 0.981 0.351 2.001 13 0.672 0.959 0.319 1.949 14 0.673 0.965 0.276 1.913 15 0.679 0.982 0.238 1.899 16 0.680 0.979 0.236 1.895 17 1.244 2.950 0.010 4.204 18 1.237 2.972 0.005 4.214 19 1.242 2.953 0.010 4.204 20 1.245 2.946 0.010 4.201 21 1.244 2.940 0.010 4.194 22 1.233 2.985 0.004 4.223 23 1.242 2.951 0.010 4.204 24 1.245 2.946 0.011 4.202 25 0.974 2.203 0.006 3.184 26 0.964 2.232 0.014 3.211 27 0.990 2.133 0.015 3.137 28 0.975 2.192 0.006 3.172 29 0.960 2.247 0.014 3.221 30 0.966 2.231 0.014 3.210 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 0.163 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.152 44 0.148 0.001 0.000 0.149 45 0.152 0.001 0.000 0.153 46 0.152 0.001 0.000 0.152 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.143 0.003 0.000 0.145 51 0.160 0.004 0.000 0.164 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.161 54 0.147 0.006 0.000 0.153 55 0.160 0.002 0.000 0.162 56 0.157 0.002 0.000 0.159 57 0.160 0.002 0.000 0.162 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.161 62 0.155 0.006 0.000 0.162 63 0.151 0.001 0.000 0.152 64 0.153 0.001 0.000 0.154 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 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 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.11 55.71 3.04 91.86 total amount of memory used by VASP MPI-rank0 563000. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. 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): 694.492 User time (sec): 627.027 System time (sec): 67.464 Elapsed time (sec): 696.582 Maximum memory used (kb): 1304500. Average memory used (kb): N/A Minor page faults: 378344 Major page faults: 0 Voluntary context switches: 12659