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 2024.09.28 22:40:53 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 0.221 0.526 0.335- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.273 0.396 0.286- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.142 0.455 0.236- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.640 0.640 0.478- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.543 0.582 0.479- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.590 0.777 0.478- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.275 0.489 0.293- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.174 0.534 0.254- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.366 0.538 0.369- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.455 0.474 0.370- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.380 0.421 0.494- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.600 0.576 0.430- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.637 0.727 0.433- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.630 0.423 0.426- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.566 0.322 0.356- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.560 0.368 0.551- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.287 0.522 0.195- 33 0.98 7 1.65 18 0.314 0.509 0.364- 9 1.65 7 1.65 19 0.198 0.560 0.160- 40 0.97 8 1.68 20 0.139 0.596 0.281- 41 0.97 8 1.67 21 0.598 0.584 0.320- 54 0.98 12 1.65 22 0.620 0.501 0.454- 14 1.64 12 1.65 23 0.633 0.716 0.322- 61 0.97 13 1.68 24 0.685 0.768 0.449- 62 0.97 13 1.67 25 0.401 0.475 0.411- 10 1.74 9 1.75 11 1.76 26 0.351 0.459 0.579- 48 1.02 49 1.02 11 1.73 27 0.477 0.553 0.376- 51 1.02 50 1.02 10 1.73 28 0.585 0.371 0.444- 14 1.74 15 1.75 16 1.76 29 0.596 0.387 0.638- 69 1.02 70 1.02 16 1.72 30 0.601 0.259 0.319- 71 1.02 72 1.02 15 1.73 31 0.209 0.497 0.393- 1 1.10 32 0.228 0.577 0.359- 1 1.10 33 0.262 0.542 0.165- 17 0.98 34 0.267 0.373 0.352- 2 1.10 35 0.304 0.377 0.259- 2 1.10 36 0.246 0.379 0.241- 2 1.10 37 0.116 0.461 0.186- 3 1.10 38 0.127 0.437 0.298- 3 1.10 39 0.165 0.415 0.213- 3 1.10 40 0.180 0.583 0.116- 19 0.97 41 0.110 0.583 0.307- 20 0.97 42 0.382 0.558 0.279- 9 1.49 43 0.365 0.597 0.430- 9 1.49 44 0.479 0.421 0.423- 10 1.50 45 0.457 0.456 0.273- 10 1.49 46 0.349 0.372 0.453- 11 1.49 47 0.420 0.387 0.533- 11 1.49 48 0.320 0.475 0.568- 26 1.02 49 0.367 0.489 0.623- 26 1.02 50 0.500 0.568 0.330- 27 1.02 51 0.483 0.576 0.436- 27 1.02 52 0.635 0.641 0.551- 4 1.10 53 0.674 0.621 0.465- 4 1.10 54 0.610 0.627 0.298- 21 0.98 55 0.543 0.572 0.551- 5 1.10 56 0.521 0.545 0.447- 5 1.10 57 0.529 0.632 0.468- 5 1.10 58 0.589 0.827 0.448- 6 1.10 59 0.592 0.783 0.551- 6 1.10 60 0.558 0.753 0.462- 6 1.10 61 0.641 0.753 0.285- 23 0.97 62 0.685 0.803 0.493- 24 0.97 63 0.642 0.418 0.330- 14 1.50 64 0.670 0.403 0.481- 14 1.49 65 0.524 0.290 0.389- 15 1.49 66 0.557 0.365 0.276- 15 1.49 67 0.523 0.417 0.557- 16 1.49 68 0.543 0.299 0.563- 16 1.49 69 0.602 0.435 0.653- 29 1.02 70 0.623 0.358 0.651- 29 1.02 71 0.625 0.270 0.274- 30 1.02 72 0.610 0.222 0.360- 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) 0.220568470 0.525851690 0.334913100 0.272534320 0.395688180 0.286051920 0.142335920 0.454648810 0.236162000 0.639629180 0.639952340 0.477790660 0.543080680 0.582263220 0.478955210 0.589685700 0.777040550 0.477639650 0.274510330 0.488885750 0.293062800 0.173863060 0.534376260 0.253942530 0.365952890 0.538061290 0.369129630 0.455130040 0.473625090 0.369913420 0.380310260 0.420974280 0.493572250 0.600138470 0.576113390 0.429874850 0.637261000 0.726589410 0.432926040 0.630446520 0.423490430 0.426235750 0.565558780 0.322094130 0.355842370 0.560453440 0.368006310 0.550862640 0.287133360 0.522099430 0.195322250 0.314454360 0.509154800 0.364080360 0.198366240 0.560170190 0.159638570 0.138517330 0.595543650 0.280771880 0.597866290 0.584389690 0.320209620 0.619820070 0.501357180 0.454128680 0.632939850 0.715855910 0.322472870 0.684906310 0.767945680 0.448601290 0.400703600 0.475157910 0.410760370 0.351201350 0.458801380 0.578967260 0.477061830 0.553347390 0.376043070 0.585112770 0.371303700 0.444364030 0.595655350 0.386758500 0.637812220 0.600603580 0.259409790 0.318584560 0.208950270 0.497258680 0.393419580 0.228382690 0.576690050 0.359114790 0.261551340 0.542086160 0.164581190 0.267378780 0.372754290 0.351939900 0.304260270 0.376715820 0.259254690 0.245758470 0.378592070 0.241339560 0.115813770 0.460809870 0.186113210 0.126803150 0.436883650 0.298332590 0.164743750 0.414850070 0.212535460 0.179888730 0.583281000 0.116398260 0.110140580 0.583166760 0.306879780 0.382351710 0.558052570 0.279194500 0.364822010 0.596949470 0.430218790 0.479158770 0.421207350 0.422546020 0.457249120 0.456305870 0.273113830 0.348828410 0.371800290 0.453303890 0.419781440 0.386735320 0.532879370 0.319577820 0.475263510 0.568035700 0.367223850 0.489167680 0.623000890 0.499977100 0.568284660 0.330052110 0.482896530 0.575504940 0.436038320 0.635488070 0.641492650 0.550868020 0.673688980 0.621128570 0.465332710 0.610169370 0.626754880 0.298408130 0.543221030 0.572285830 0.551038480 0.521010780 0.545296070 0.447155830 0.528617470 0.632233640 0.468071570 0.588939460 0.827479020 0.448268230 0.591750180 0.782564900 0.550570990 0.557623570 0.752872860 0.462439670 0.640991640 0.753232050 0.284520210 0.685235840 0.802996330 0.493217860 0.641994090 0.418429620 0.329507170 0.669625240 0.403109970 0.481022910 0.523785480 0.290068630 0.388737060 0.557398760 0.364954080 0.276268750 0.523270810 0.417397250 0.557043420 0.543235840 0.298606080 0.562566950 0.602237570 0.435349510 0.652772820 0.622666080 0.357648050 0.650899470 0.625225650 0.270456750 0.274338530 0.610162040 0.221629810 0.359835060 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) 0.22056847 0.52585169 0.33491310 0.27253432 0.39568818 0.28605192 0.14233592 0.45464881 0.23616200 0.63962918 0.63995234 0.47779066 0.54308068 0.58226322 0.47895521 0.58968570 0.77704055 0.47763965 0.27451033 0.48888575 0.29306280 0.17386306 0.53437626 0.25394253 0.36595289 0.53806129 0.36912963 0.45513004 0.47362509 0.36991342 0.38031026 0.42097428 0.49357225 0.60013847 0.57611339 0.42987485 0.63726100 0.72658941 0.43292604 0.63044652 0.42349043 0.42623575 0.56555878 0.32209413 0.35584237 0.56045344 0.36800631 0.55086264 0.28713336 0.52209943 0.19532225 0.31445436 0.50915480 0.36408036 0.19836624 0.56017019 0.15963857 0.13851733 0.59554365 0.28077188 0.59786629 0.58438969 0.32020962 0.61982007 0.50135718 0.45412868 0.63293985 0.71585591 0.32247287 0.68490631 0.76794568 0.44860129 0.40070360 0.47515791 0.41076037 0.35120135 0.45880138 0.57896726 0.47706183 0.55334739 0.37604307 0.58511277 0.37130370 0.44436403 0.59565535 0.38675850 0.63781222 0.60060358 0.25940979 0.31858456 0.20895027 0.49725868 0.39341958 0.22838269 0.57669005 0.35911479 0.26155134 0.54208616 0.16458119 0.26737878 0.37275429 0.35193990 0.30426027 0.37671582 0.25925469 0.24575847 0.37859207 0.24133956 0.11581377 0.46080987 0.18611321 0.12680315 0.43688365 0.29833259 0.16474375 0.41485007 0.21253546 0.17988873 0.58328100 0.11639826 0.11014058 0.58316676 0.30687978 0.38235171 0.55805257 0.27919450 0.36482201 0.59694947 0.43021879 0.47915877 0.42120735 0.42254602 0.45724912 0.45630587 0.27311383 0.34882841 0.37180029 0.45330389 0.41978144 0.38673532 0.53287937 0.31957782 0.47526351 0.56803570 0.36722385 0.48916768 0.62300089 0.49997710 0.56828466 0.33005211 0.48289653 0.57550494 0.43603832 0.63548807 0.64149265 0.55086802 0.67368898 0.62112857 0.46533271 0.61016937 0.62675488 0.29840813 0.54322103 0.57228583 0.55103848 0.52101078 0.54529607 0.44715583 0.52861747 0.63223364 0.46807157 0.58893946 0.82747902 0.44826823 0.59175018 0.78256490 0.55057099 0.55762357 0.75287286 0.46243967 0.64099164 0.75323205 0.28452021 0.68523584 0.80299633 0.49321786 0.64199409 0.41842962 0.32950717 0.66962524 0.40310997 0.48102291 0.52378548 0.29006863 0.38873706 0.55739876 0.36495408 0.27626875 0.52327081 0.41739725 0.55704342 0.54323584 0.29860608 0.56256695 0.60223757 0.43534951 0.65277282 0.62266608 0.35764805 0.65089947 0.62522565 0.27045675 0.27433853 0.61016204 0.22162981 0.35983506 position of ions in cartesian coordinates (Angst): 6.61705410 10.51703380 5.02369650 8.17602960 7.91376360 4.29077880 4.27007760 9.09297620 3.54243000 19.18887540 12.79904680 7.16685990 16.29242040 11.64526440 7.18432815 17.69057100 15.54081100 7.16459475 8.23530990 9.77771500 4.39594200 5.21589180 10.68752520 3.80913795 10.97858670 10.76122580 5.53694445 13.65390120 9.47250180 5.54870130 11.40930780 8.41948560 7.40358375 18.00415410 11.52226780 6.44812275 19.11783000 14.53178820 6.49389060 18.91339560 8.46980860 6.39353625 16.96676340 6.44188260 5.33763555 16.81360320 7.36012620 8.26293960 8.61400080 10.44198860 2.92983375 9.43363080 10.18309600 5.46120540 5.95098720 11.20340380 2.39457855 4.15551990 11.91087300 4.21157820 17.93598870 11.68779380 4.80314430 18.59460210 10.02714360 6.81193020 18.98819550 14.31711820 4.83709305 20.54718930 15.35891360 6.72901935 12.02110800 9.50315820 6.16140555 10.53604050 9.17602760 8.68450890 14.31185490 11.06694780 5.64064605 17.55338310 7.42607400 6.66546045 17.86966050 7.73517000 9.56718330 18.01810740 5.18819580 4.77876840 6.26850810 9.94517360 5.90129370 6.85148070 11.53380100 5.38672185 7.84654020 10.84172320 2.46871785 8.02136340 7.45508580 5.27909850 9.12780810 7.53431640 3.88882035 7.37275410 7.57184140 3.62009340 3.47441310 9.21619740 2.79169815 3.80409450 8.73767300 4.47498885 4.94231250 8.29700140 3.18803190 5.39666190 11.66562000 1.74597390 3.30421740 11.66333520 4.60319670 11.47055130 11.16105140 4.18791750 10.94466030 11.93898940 6.45328185 14.37476310 8.42414700 6.33819030 13.71747360 9.12611740 4.09670745 10.46485230 7.43600580 6.79955835 12.59344320 7.73470640 7.99319055 9.58733460 9.50527020 8.52053550 11.01671550 9.78335360 9.34501335 14.99931300 11.36569320 4.95078165 14.48689590 11.51009880 6.54057480 19.06464210 12.82985300 8.26302030 20.21066940 12.42257140 6.97999065 18.30508110 12.53509760 4.47612195 16.29663090 11.44571660 8.26557720 15.63032340 10.90592140 6.70733745 15.85852410 12.64467280 7.02107355 17.66818380 16.54958040 6.72402345 17.75250540 15.65129800 8.25856485 16.72870710 15.05745720 6.93659505 19.22974920 15.06464100 4.26780315 20.55707520 16.05992660 7.39826790 19.25982270 8.36859240 4.94260755 20.08875720 8.06219940 7.21534365 15.71356440 5.80137260 5.83105590 16.72196280 7.29908160 4.14403125 15.69812430 8.34794500 8.35565130 16.29707520 5.97212160 8.43850425 18.06712710 8.70699020 9.79159230 18.67998240 7.15296100 9.76349205 18.75676950 5.40913500 4.11507795 18.30486120 4.43259620 5.39752590 -------------------------------------------------------------------------------------------------------- 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 563014. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7982. 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 2390 Maximum index for augmentation-charges 1428 (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) : 0.1452262E+04 (-0.4426550E+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 = 15348.01750118 -Hartree energ DENC = -20861.38986253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.80896699 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.06504970 eigenvalues EBANDS = -1104.95983870 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1452.26166942 eV energy without entropy = 1452.32671912 energy(sigma->0) = 1452.28335265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1216828E+04 (-0.1143137E+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 = 15348.01750118 -Hartree energ DENC = -20861.38986253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.80896699 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06002719 eigenvalues EBANDS = -2321.91339616 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 235.43318886 eV energy without entropy = 235.37316166 energy(sigma->0) = 235.41317979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5938112E+03 (-0.5904560E+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 = 15348.01750118 -Hartree energ DENC = -20861.38986253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.80896699 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02145808 eigenvalues EBANDS = -2915.68603542 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.37801951 eV energy without entropy = -358.39947760 energy(sigma->0) = -358.38517221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7351574E+02 (-0.7322544E+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 = 15348.01750118 -Hartree energ DENC = -20861.38986253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.80896699 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03836961 eigenvalues EBANDS = -2989.21868381 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.89375638 eV energy without entropy = -431.93212599 energy(sigma->0) = -431.90654625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1661852E+01 (-0.1659212E+01) number of electron 183.9999915 magnetization augmentation part 8.2816083 magnetization Broyden mixing: rms(total) = 0.42578E+01 rms(broyden)= 0.42553E+01 rms(prec ) = 0.44170E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.01750118 -Hartree energ DENC = -20861.38986253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.80896699 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03872694 eigenvalues EBANDS = -2990.88089322 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.55560846 eV energy without entropy = -433.59433540 energy(sigma->0) = -433.56851744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4570859E+02 (-0.1464835E+02) number of electron 183.9999935 magnetization augmentation part 6.3970343 magnetization Broyden mixing: rms(total) = 0.20817E+01 rms(broyden)= 0.20809E+01 rms(prec ) = 0.21201E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1537 1.1537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.01750118 -Hartree energ DENC = -21288.85665230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.94513745 PAW double counting = 10123.32033424 -9977.82060131 entropy T*S EENTRO = 0.04910593 eigenvalues EBANDS = -2537.74355373 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.84702295 eV energy without entropy = -387.89612887 energy(sigma->0) = -387.86339159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3453795E+01 (-0.1339163E+01) number of electron 183.9999937 magnetization augmentation part 6.1054188 magnetization Broyden mixing: rms(total) = 0.10382E+01 rms(broyden)= 0.10380E+01 rms(prec ) = 0.10631E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2849 1.2849 1.2849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.01750118 -Hartree energ DENC = -21432.99286165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.10802869 PAW double counting = 15045.57828324 -14900.81381290 entropy T*S EENTRO = 0.02650051 eigenvalues EBANDS = -2397.55857235 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.39322768 eV energy without entropy = -384.41972819 energy(sigma->0) = -384.40206119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1427409E+01 (-0.2056318E+00) number of electron 183.9999938 magnetization augmentation part 6.1948939 magnetization Broyden mixing: rms(total) = 0.44144E+00 rms(broyden)= 0.44135E+00 rms(prec ) = 0.46129E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4663 2.2465 1.0763 1.0763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.01750118 -Hartree energ DENC = -21506.41785375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.04552825 PAW double counting = 17269.50771562 -17124.96126781 entropy T*S EENTRO = 0.03803825 eigenvalues EBANDS = -2326.43718598 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96581865 eV energy without entropy = -383.00385690 energy(sigma->0) = -382.97849807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5291205E+00 (-0.1971427E+00) number of electron 183.9999937 magnetization augmentation part 6.1735711 magnetization Broyden mixing: rms(total) = 0.12764E+00 rms(broyden)= 0.12747E+00 rms(prec ) = 0.14558E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3137 2.3172 1.0515 1.0515 0.8344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.01750118 -Hartree energ DENC = -21588.89972783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.07460678 PAW double counting = 18906.28429433 -18762.03961702 entropy T*S EENTRO = 0.02326810 eigenvalues EBANDS = -2247.13872924 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.43669812 eV energy without entropy = -382.45996622 energy(sigma->0) = -382.44445416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7483674E-01 (-0.1513087E-01) number of electron 183.9999937 magnetization augmentation part 6.1614061 magnetization Broyden mixing: rms(total) = 0.88942E-01 rms(broyden)= 0.88913E-01 rms(prec ) = 0.10517E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2845 2.2609 1.2537 0.9230 0.9925 0.9925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.01750118 -Hartree energ DENC = -21608.36948965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.66162326 PAW double counting = 19034.40592888 -18890.14595274 entropy T*S EENTRO = 0.02652634 eigenvalues EBANDS = -2228.19970426 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.36186139 eV energy without entropy = -382.38838773 energy(sigma->0) = -382.37070350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3473631E-01 (-0.1058567E-01) number of electron 183.9999938 magnetization augmentation part 6.1576064 magnetization Broyden mixing: rms(total) = 0.65322E-01 rms(broyden)= 0.65245E-01 rms(prec ) = 0.80906E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2327 2.1400 1.5846 1.0986 1.0986 0.7370 0.7370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.01750118 -Hartree energ DENC = -21623.20052454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.90151295 PAW double counting = 19009.37814175 -18865.05686519 entropy T*S EENTRO = 0.03361297 eigenvalues EBANDS = -2213.64220979 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.32712507 eV energy without entropy = -382.36073804 energy(sigma->0) = -382.33832940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1481458E-01 (-0.7698512E-02) number of electron 183.9999937 magnetization augmentation part 6.1587364 magnetization Broyden mixing: rms(total) = 0.51551E-01 rms(broyden)= 0.51425E-01 rms(prec ) = 0.65111E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1905 2.0846 1.8623 1.1509 1.1509 0.8213 0.8213 0.4424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.01750118 -Hartree energ DENC = -21635.26869875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08452847 PAW double counting = 18985.82220694 -18841.46273803 entropy T*S EENTRO = 0.04123922 eigenvalues EBANDS = -2201.78805512 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.31231049 eV energy without entropy = -382.35354971 energy(sigma->0) = -382.32605690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1479926E-01 (-0.8711547E-03) number of electron 183.9999937 magnetization augmentation part 6.1556726 magnetization Broyden mixing: rms(total) = 0.33871E-01 rms(broyden)= 0.33853E-01 rms(prec ) = 0.46135E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2931 2.3509 2.3509 1.1602 1.1602 1.0757 1.0757 0.6708 0.5002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.01750118 -Hartree energ DENC = -21646.83749138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30425284 PAW double counting = 18994.08818651 -18849.70807359 entropy T*S EENTRO = 0.04033075 eigenvalues EBANDS = -2190.44392313 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.29751124 eV energy without entropy = -382.33784198 energy(sigma->0) = -382.31095482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4155484E-02 (-0.2173602E-02) number of electron 183.9999937 magnetization augmentation part 6.1524511 magnetization Broyden mixing: rms(total) = 0.25437E-01 rms(broyden)= 0.25383E-01 rms(prec ) = 0.34797E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3196 2.7149 2.7149 1.1174 1.1174 1.1268 1.1268 0.9196 0.5194 0.5194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.01750118 -Hartree energ DENC = -21664.29172516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55179487 PAW double counting = 18972.72452541 -18828.31045833 entropy T*S EENTRO = 0.03911658 eigenvalues EBANDS = -2173.26581589 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.29335575 eV energy without entropy = -382.33247233 energy(sigma->0) = -382.30639461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1887731E-02 (-0.8924004E-03) number of electron 183.9999937 magnetization augmentation part 6.1513679 magnetization Broyden mixing: rms(total) = 0.25817E-01 rms(broyden)= 0.25754E-01 rms(prec ) = 0.31395E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2571 2.7203 2.7203 1.2400 1.2400 1.0656 1.0656 0.7749 0.7749 0.4847 0.4847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.01750118 -Hartree energ DENC = -21676.89879410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.71833648 PAW double counting = 18962.78573656 -18818.35105125 entropy T*S EENTRO = 0.03830247 eigenvalues EBANDS = -2160.84698042 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.29524348 eV energy without entropy = -382.33354595 energy(sigma->0) = -382.30801097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5488475E-02 (-0.8733069E-03) number of electron 183.9999937 magnetization augmentation part 6.1516169 magnetization Broyden mixing: rms(total) = 0.21160E-01 rms(broyden)= 0.21050E-01 rms(prec ) = 0.25879E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2876 3.4156 2.4871 1.1489 1.1489 1.2186 1.2186 0.9809 0.9809 0.5553 0.5553 0.4538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.01750118 -Hartree energ DENC = -21680.86970632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74777466 PAW double counting = 18958.92813461 -18814.49223919 entropy T*S EENTRO = 0.04104886 eigenvalues EBANDS = -2156.91495134 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.30073196 eV energy without entropy = -382.34178082 energy(sigma->0) = -382.31441491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7426989E-02 (-0.2930233E-03) number of electron 183.9999937 magnetization augmentation part 6.1510256 magnetization Broyden mixing: rms(total) = 0.11418E-01 rms(broyden)= 0.11405E-01 rms(prec ) = 0.14712E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3137 3.7684 2.4610 1.2870 1.2870 1.3152 1.1864 1.1864 0.8050 0.8050 0.5953 0.5953 0.4729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.01750118 -Hartree energ DENC = -21689.07636898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.81853244 PAW double counting = 18949.19019143 -18804.74591207 entropy T*S EENTRO = 0.03990167 eigenvalues EBANDS = -2148.79371021 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.30815895 eV energy without entropy = -382.34806062 energy(sigma->0) = -382.32145951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7896876E-02 (-0.2073370E-03) number of electron 183.9999937 magnetization augmentation part 6.1507698 magnetization Broyden mixing: rms(total) = 0.72885E-02 rms(broyden)= 0.72677E-02 rms(prec ) = 0.98348E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4428 5.0648 2.5232 1.9384 1.1601 1.1601 1.3478 1.1717 1.1717 0.8391 0.7281 0.5830 0.5830 0.4861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.01750118 -Hartree energ DENC = -21693.99436313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.84779655 PAW double counting = 18943.76227344 -18799.31599908 entropy T*S EENTRO = 0.03972425 eigenvalues EBANDS = -2143.91469462 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.31605582 eV energy without entropy = -382.35578007 energy(sigma->0) = -382.32929724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9673501E-02 (-0.1729060E-03) number of electron 183.9999937 magnetization augmentation part 6.1504091 magnetization Broyden mixing: rms(total) = 0.50693E-02 rms(broyden)= 0.50628E-02 rms(prec ) = 0.61990E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5091 5.9375 2.6781 2.4331 1.2052 1.2052 1.2611 1.0523 1.0523 1.0120 1.0120 0.6032 0.6032 0.5716 0.5012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.01750118 -Hartree energ DENC = -21699.71833966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.86709632 PAW double counting = 18937.84383737 -18793.39415950 entropy T*S EENTRO = 0.03974902 eigenvalues EBANDS = -2138.22311965 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.32572933 eV energy without entropy = -382.36547835 energy(sigma->0) = -382.33897900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5456993E-02 (-0.7598412E-04) number of electron 183.9999937 magnetization augmentation part 6.1506207 magnetization Broyden mixing: rms(total) = 0.57839E-02 rms(broyden)= 0.57788E-02 rms(prec ) = 0.65192E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4340 5.9792 2.6503 2.4662 1.2026 1.2026 1.2084 1.0405 1.0405 1.0234 1.0234 0.6098 0.6098 0.5307 0.5307 0.3914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.01750118 -Hartree energ DENC = -21701.39381242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.86815749 PAW double counting = 18940.88944211 -18796.44089297 entropy T*S EENTRO = 0.03974346 eigenvalues EBANDS = -2136.55303076 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.33118632 eV energy without entropy = -382.37092978 energy(sigma->0) = -382.34443414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1789311E-02 (-0.9842685E-05) number of electron 183.9999937 magnetization augmentation part 6.1505515 magnetization Broyden mixing: rms(total) = 0.35895E-02 rms(broyden)= 0.35879E-02 rms(prec ) = 0.42373E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5486 6.3917 3.1651 2.5208 1.5061 1.5061 1.3255 1.0204 1.0204 1.0750 1.0750 0.9282 0.9282 0.6083 0.6083 0.6049 0.4930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.01750118 -Hartree energ DENC = -21701.56423271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.86649206 PAW double counting = 18943.25322956 -18798.80508265 entropy T*S EENTRO = 0.03968290 eigenvalues EBANDS = -2136.38227157 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.33297563 eV energy without entropy = -382.37265853 energy(sigma->0) = -382.34620326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 297 total energy-change (2. order) :-0.6442246E-02 (-0.5595230E-04) number of electron 183.9999937 magnetization augmentation part 6.1503913 magnetization Broyden mixing: rms(total) = 0.18775E-02 rms(broyden)= 0.18642E-02 rms(prec ) = 0.21810E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5865 7.2377 3.5972 2.3529 2.0876 1.1275 1.1275 1.2687 1.2687 0.9328 0.9328 0.9089 0.9089 0.9293 0.6031 0.6031 0.5900 0.4935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.01750118 -Hartree energ DENC = -21702.38583103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85592263 PAW double counting = 18952.15637649 -18807.70909668 entropy T*S EENTRO = 0.03948301 eigenvalues EBANDS = -2135.55547906 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.33941788 eV energy without entropy = -382.37890088 energy(sigma->0) = -382.35257888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1343559E-02 (-0.6323279E-05) number of electron 183.9999937 magnetization augmentation part 6.1503092 magnetization Broyden mixing: rms(total) = 0.26889E-02 rms(broyden)= 0.26863E-02 rms(prec ) = 0.29318E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5631 7.3563 3.6899 2.2965 2.2965 1.1793 1.1793 1.2445 1.2445 0.8612 0.8612 0.9714 0.9714 0.9552 0.6320 0.6320 0.6363 0.6363 0.4919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.01750118 -Hartree energ DENC = -21702.60503669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85261817 PAW double counting = 18952.07710130 -18807.62933501 entropy T*S EENTRO = 0.03943147 eigenvalues EBANDS = -2135.33474746 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.34076144 eV energy without entropy = -382.38019291 energy(sigma->0) = -382.35390526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.6043783E-03 (-0.1931741E-05) number of electron 183.9999937 magnetization augmentation part 6.1503038 magnetization Broyden mixing: rms(total) = 0.20084E-02 rms(broyden)= 0.20082E-02 rms(prec ) = 0.22121E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6272 7.6729 4.0835 2.4377 2.4377 1.3916 1.3916 0.9953 0.9953 1.0753 1.0753 1.1679 1.1679 1.0976 0.8084 0.8084 0.6071 0.6071 0.6038 0.4928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.01750118 -Hartree energ DENC = -21702.63523138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85093008 PAW double counting = 18951.14683410 -18806.69874189 entropy T*S EENTRO = 0.03944839 eigenvalues EBANDS = -2135.30381188 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.34136581 eV energy without entropy = -382.38081420 energy(sigma->0) = -382.35451528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1010831E-02 (-0.8209583E-05) number of electron 183.9999937 magnetization augmentation part 6.1502777 magnetization Broyden mixing: rms(total) = 0.10725E-02 rms(broyden)= 0.10673E-02 rms(prec ) = 0.11558E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5925 7.6893 4.1426 2.4149 2.4149 1.4059 1.4059 1.2759 1.0249 1.0249 1.1195 1.1195 0.9365 0.9365 0.9387 0.9387 0.7355 0.6094 0.6094 0.6146 0.4926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.01750118 -Hartree energ DENC = -21702.70756777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.84915954 PAW double counting = 18949.85462857 -18805.40624579 entropy T*S EENTRO = 0.03952569 eigenvalues EBANDS = -2135.23108366 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.34237665 eV energy without entropy = -382.38190233 energy(sigma->0) = -382.35555187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1614080E-03 (-0.6939913E-06) number of electron 183.9999937 magnetization augmentation part 6.1502638 magnetization Broyden mixing: rms(total) = 0.72456E-03 rms(broyden)= 0.72412E-03 rms(prec ) = 0.80767E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6363 8.0631 4.5158 2.4793 2.4793 1.6278 1.6278 1.1310 1.1310 1.1698 1.1698 0.9832 0.9832 1.0539 1.0539 0.8670 0.8524 0.8524 0.6090 0.6090 0.6102 0.4927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.01750118 -Hartree energ DENC = -21702.72854675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.84925039 PAW double counting = 18949.52292903 -18805.07472955 entropy T*S EENTRO = 0.03952464 eigenvalues EBANDS = -2135.21017259 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.34253805 eV energy without entropy = -382.38206269 energy(sigma->0) = -382.35571293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3480085E-03 (-0.1287064E-05) number of electron 183.9999937 magnetization augmentation part 6.1502949 magnetization Broyden mixing: rms(total) = 0.43037E-03 rms(broyden)= 0.42929E-03 rms(prec ) = 0.50209E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6837 8.3439 5.2601 2.7927 2.4878 1.7036 1.7036 1.2211 1.2211 1.1288 1.1288 0.9760 0.9760 1.1527 1.0451 1.0451 0.9702 0.7830 0.7830 0.6086 0.6086 0.6080 0.4927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.01750118 -Hartree energ DENC = -21702.77289381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.84894020 PAW double counting = 18949.14888116 -18804.70068996 entropy T*S EENTRO = 0.03955701 eigenvalues EBANDS = -2135.16588744 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.34288606 eV energy without entropy = -382.38244307 energy(sigma->0) = -382.35607173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1803066E-03 (-0.6131690E-06) number of electron 183.9999937 magnetization augmentation part 6.1503016 magnetization Broyden mixing: rms(total) = 0.41488E-03 rms(broyden)= 0.41455E-03 rms(prec ) = 0.46074E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6873 8.4743 5.3575 2.8680 2.5253 1.7896 1.7896 1.2342 1.2342 1.2346 1.2346 0.9786 0.9786 1.0909 1.0909 1.0542 1.0542 0.8560 0.8560 0.7876 0.6086 0.6086 0.6095 0.4927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.01750118 -Hartree energ DENC = -21702.78921613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.84883396 PAW double counting = 18949.05610474 -18804.60788043 entropy T*S EENTRO = 0.03954930 eigenvalues EBANDS = -2135.14966458 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.34306637 eV energy without entropy = -382.38261567 energy(sigma->0) = -382.35624947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8709556E-04 (-0.2268711E-06) number of electron 183.9999937 magnetization augmentation part 6.1503052 magnetization Broyden mixing: rms(total) = 0.31286E-03 rms(broyden)= 0.31284E-03 rms(prec ) = 0.34856E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7327 8.5518 5.9037 3.2945 2.5318 2.3018 1.6716 1.6716 1.1728 1.1728 1.0102 1.0102 1.0961 1.0961 1.2099 0.9695 0.9695 1.0216 1.0216 0.4927 0.6086 0.6086 0.7942 0.7942 0.6088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.01750118 -Hartree energ DENC = -21702.80415204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.84888902 PAW double counting = 18949.21379133 -18804.76560236 entropy T*S EENTRO = 0.03954932 eigenvalues EBANDS = -2135.13483552 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.34315346 eV energy without entropy = -382.38270279 energy(sigma->0) = -382.35633657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.6170107E-04 (-0.3243588E-06) number of electron 183.9999937 magnetization augmentation part 6.1502927 magnetization Broyden mixing: rms(total) = 0.17895E-03 rms(broyden)= 0.17789E-03 rms(prec ) = 0.18972E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7218 8.6068 6.0548 3.4378 2.4483 2.4483 1.7883 1.7883 1.1892 1.1892 1.1118 1.1118 0.9945 0.9945 1.0979 1.0979 0.9531 0.9531 1.0229 0.4927 0.6086 0.6086 0.8181 0.8181 0.6089 0.8009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.01750118 -Hartree energ DENC = -21702.82081239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.84914940 PAW double counting = 18949.33661387 -18804.88852137 entropy T*S EENTRO = 0.03952473 eigenvalues EBANDS = -2135.11837618 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.34321516 eV energy without entropy = -382.38273990 energy(sigma->0) = -382.35639008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.9672196E-05 (-0.1065735E-06) number of electron 183.9999937 magnetization augmentation part 6.1502927 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.01750118 -Hartree energ DENC = -21702.82274248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.84914655 PAW double counting = 18949.33496032 -18804.88686700 entropy T*S EENTRO = 0.03953213 eigenvalues EBANDS = -2135.11646113 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.34322484 eV energy without entropy = -382.38275697 energy(sigma->0) = -382.35640221 -------------------------------------------------------------------------------------------------------- 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 -57.5562 2 -57.3917 3 -57.9429 4 -57.6785 5 -57.4623 6 -58.0482 7 -93.0363 8 -93.4983 9 -93.0223 10 -92.8504 11 -92.6760 12 -93.2501 13 -93.6051 14 -93.1355 15 -92.7398 16 -92.8359 17 -79.3410 18 -79.6738 19 -80.4067 20 -80.2241 21 -79.6460 22 -79.8541 23 -80.5408 24 -80.3149 25 -71.9128 26 -72.0137 27 -72.4317 28 -71.8893 29 -72.3887 30 -72.1020 31 -41.6681 32 -41.5768 33 -43.3824 34 -41.1842 35 -41.1425 36 -41.2471 37 -41.7405 38 -41.7761 39 -41.7103 40 -44.7290 41 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----------------------------------------------------------------------------------- 6.61705 10.51703 5.02370 -0.010488 0.008750 0.006327 8.17603 7.91376 4.29078 -0.004803 0.005062 -0.003267 4.27008 9.09298 3.54243 -0.005596 0.001535 0.004030 19.18888 12.79905 7.16686 0.037930 -0.011685 -0.037960 16.29242 11.64526 7.18433 1.311004 0.144363 0.998411 17.69057 15.54081 7.16459 0.007754 0.008431 -0.006873 8.23531 9.77772 4.39594 0.009689 -0.007129 0.011881 5.21589 10.68753 3.80914 0.010255 -0.003147 -0.006518 10.97859 10.76123 5.53694 -0.005974 -0.041840 0.017859 13.65390 9.47250 5.54870 -0.522193 -0.151958 -0.267314 11.40931 8.41949 7.40358 -0.090880 0.081839 0.130287 18.00415 11.52227 6.44812 0.096865 0.035513 0.239863 19.11783 14.53179 6.49389 0.029153 0.010322 0.017989 18.91340 8.46981 6.39354 -0.040757 -0.093366 -0.029823 16.96676 6.44188 5.33764 0.108730 -0.190505 -0.045267 16.81360 7.36013 8.26294 -0.138810 -0.027506 -0.244236 8.61400 10.44199 2.92983 -0.014881 -0.013985 -0.005632 9.43363 10.18310 5.46121 0.016237 0.026347 -0.015155 5.95099 11.20340 2.39458 -0.000864 0.018874 -0.004280 4.15552 11.91087 4.21158 -0.003114 -0.021546 0.007286 17.93599 11.68779 4.80314 -0.104419 -0.021246 -0.023585 18.59460 10.02714 6.81193 -0.020344 0.081164 -0.001562 18.98820 14.31712 4.83709 0.005811 -0.020894 -0.014470 20.54719 15.35891 6.72902 -0.017072 -0.004087 -0.006578 12.02111 9.50316 6.16141 0.116445 0.024337 -0.044029 10.53604 9.17603 8.68451 0.026541 -0.045945 -0.028793 14.31185 11.06695 5.64065 -1.684800 -0.330808 -1.083380 17.55338 7.42607 6.66546 0.032440 0.090253 0.160004 17.86966 7.73517 9.56718 0.101871 0.017601 0.052761 18.01811 5.18820 4.77877 -0.073660 0.039855 -0.006090 6.26851 9.94517 5.90129 0.004065 0.000703 -0.008922 6.85148 11.53380 5.38672 0.006340 -0.000534 -0.005840 7.84654 10.84172 2.46872 0.006122 -0.000599 -0.004906 8.02136 7.45509 5.27910 0.000280 -0.003875 -0.007117 9.12781 7.53432 3.88882 -0.002200 -0.008124 0.005548 7.37275 7.57184 3.62009 0.002116 0.001579 0.004982 3.47441 9.21620 2.79170 -0.000307 0.004651 -0.001598 3.80409 8.73767 4.47499 -0.003015 0.001631 0.002817 4.94231 8.29700 3.18803 -0.000506 -0.001368 0.000412 5.39666 11.66562 1.74597 -0.000803 -0.002192 0.005972 3.30422 11.66334 4.60320 0.004717 -0.003790 0.001217 11.47055 11.16105 4.18792 -0.000651 0.007924 0.012433 10.94466 11.93899 6.45328 0.004002 -0.003557 -0.009867 14.37476 8.42415 6.33819 0.026741 0.095580 -0.024254 13.71747 9.12612 4.09671 0.038645 -0.015384 0.015256 10.46485 7.43601 6.79956 0.010175 -0.001648 -0.010960 12.59344 7.73471 7.99319 0.019690 -0.007316 -0.018109 9.58733 9.50527 8.52054 0.017007 -0.001807 -0.004349 11.01672 9.78335 9.34501 -0.018511 -0.009330 -0.020848 14.99931 11.36569 4.95078 -0.049481 0.077800 -0.042051 14.48690 11.51010 6.54057 -1.191269 0.281431 -0.643356 19.06464 12.82985 8.26302 -0.006450 -0.006297 -0.009811 20.21067 12.42257 6.97999 0.009882 0.019008 -0.001796 18.30508 12.53510 4.47612 0.009269 0.030453 -0.013253 16.29663 11.44572 8.26558 0.147785 0.088123 0.114553 15.63032 10.90592 6.70734 1.668184 -0.285610 0.695668 15.85852 12.64467 7.02107 0.092922 0.051192 0.041343 17.66818 16.54958 6.72402 -0.002915 -0.002387 -0.001840 17.75251 15.65130 8.25856 -0.001532 0.000750 0.003570 16.72871 15.05746 6.93660 -0.005705 0.005824 0.001644 19.22975 15.06464 4.26780 0.001923 0.004576 -0.007574 20.55708 16.05993 7.39827 0.000709 0.002128 -0.002379 19.25982 8.36859 4.94261 0.003691 0.012952 0.004342 20.08876 8.06220 7.21534 0.009651 0.013342 0.015138 15.71356 5.80137 5.83106 -0.002807 0.019104 0.006501 16.72196 7.29908 4.14403 -0.011010 0.021421 0.000416 15.69812 8.34795 8.35565 0.043297 -0.014518 0.074696 16.29708 5.97212 8.43850 0.008353 -0.003592 0.027985 18.06713 8.70699 9.79159 -0.004419 0.013958 0.018640 18.67998 7.15296 9.76349 0.023420 -0.012541 0.022045 18.75677 5.40914 4.11508 -0.013123 0.003831 0.008917 18.30486 4.43260 5.39753 -0.016350 0.017911 -0.017152 ----------------------------------------------------------------------------------- total drift: 0.026106 -0.025539 0.013861 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.3432248370 eV energy without entropy= -382.3827569704 energy(sigma->0) = -382.35640221 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.492 0.013 2.177 5 0.679 1.521 0.018 2.217 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.947 9 0.677 0.960 0.266 1.903 10 0.679 0.987 0.238 1.904 11 0.679 0.980 0.235 1.895 12 0.665 0.960 0.336 1.961 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.915 15 0.679 0.980 0.237 1.895 16 0.680 0.980 0.236 1.897 17 1.244 2.949 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.243 2.950 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.241 2.953 0.010 4.205 24 1.245 2.943 0.010 4.199 25 0.973 2.195 0.006 3.174 26 0.962 2.237 0.014 3.213 27 0.972 2.245 0.015 3.232 28 0.974 2.196 0.006 3.176 29 0.963 2.237 0.014 3.215 30 0.962 2.235 0.014 3.212 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 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 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 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.005 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.003 0.000 0.164 57 0.163 0.002 0.000 0.165 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 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 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 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.80 3.03 91.95 total amount of memory used by VASP MPI-rank0 563014. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7982. 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): 686.706 User time (sec): 613.705 System time (sec): 73.001 Elapsed time (sec): 690.139 Maximum memory used (kb): 1292492. Average memory used (kb): N/A Minor page faults: 355602 Major page faults: 0 Voluntary context switches: 12388