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 22:28:39 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 0.575 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) 0.220566080 0.525851740 0.334908170 0.272531730 0.395688420 0.286047690 0.142333360 0.454649230 0.236157240 0.639630730 0.639952530 0.477797780 0.543038210 0.582256060 0.478890160 0.589688200 0.777039590 0.477644620 0.274507220 0.488886630 0.293057490 0.173859940 0.534376930 0.253938480 0.365950380 0.538064010 0.369123860 0.455145040 0.473632520 0.369926870 0.380310730 0.420970490 0.493558590 0.600138360 0.576111340 0.429862550 0.637262710 0.726588300 0.432929160 0.630450710 0.423494930 0.426242430 0.565557750 0.322103680 0.355850140 0.560461100 0.368007290 0.550884350 0.287131110 0.522100610 0.195318190 0.314451020 0.509153940 0.364076920 0.198363520 0.560169730 0.159634430 0.138514700 0.595545260 0.280766890 0.597872530 0.584390370 0.320216110 0.619823590 0.501352230 0.454133200 0.632942430 0.715856480 0.322478340 0.684909680 0.767945440 0.448606240 0.400696490 0.475157050 0.410759260 0.351197580 0.458804390 0.578964980 0.477117020 0.553366850 0.376112920 0.585114380 0.371298380 0.444357170 0.595654390 0.386756990 0.637812660 0.600609020 0.259406990 0.318589340 0.208947360 0.497259140 0.393415730 0.228379720 0.576690600 0.359110720 0.261548360 0.542086700 0.164577040 0.267376010 0.372754990 0.351935910 0.304257580 0.376716730 0.259249840 0.245755630 0.378592490 0.241334740 0.115811020 0.460810140 0.186108840 0.126800490 0.436884070 0.298327930 0.164741010 0.414850640 0.212530970 0.179885980 0.583281640 0.116393350 0.110137640 0.583167440 0.306875250 0.382348950 0.558052660 0.279189220 0.364819120 0.596950130 0.430214990 0.479155040 0.421203140 0.422543040 0.457245020 0.456306970 0.273108020 0.348825320 0.371800920 0.453300180 0.419777980 0.386736230 0.532876110 0.319574500 0.475264080 0.568031520 0.367221710 0.489168630 0.622997820 0.499975410 0.568280700 0.330051120 0.482933580 0.575490320 0.436075320 0.635491050 0.641492460 0.550873090 0.673691460 0.621127110 0.465337300 0.610171770 0.626752700 0.298413610 0.543218950 0.572280730 0.551037130 0.520957470 0.545310300 0.447113710 0.528617420 0.632229820 0.468073580 0.588942320 0.827478650 0.448272810 0.591752990 0.782564360 0.550575220 0.557626540 0.752872060 0.462444030 0.640994330 0.753231290 0.284525210 0.685238580 0.802995700 0.493222470 0.641996720 0.418428440 0.329511320 0.669627670 0.403108800 0.481026330 0.523788360 0.290067150 0.388741090 0.557401920 0.364952440 0.276273290 0.523272080 0.417397510 0.557042880 0.543238300 0.298605720 0.562569520 0.602240510 0.435348370 0.652776070 0.622668140 0.357648120 0.650902490 0.625228810 0.270456050 0.274342450 0.610165320 0.221628440 0.359840620 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) 0.22056608 0.52585174 0.33490817 0.27253173 0.39568842 0.28604769 0.14233336 0.45464923 0.23615724 0.63963073 0.63995253 0.47779778 0.54303821 0.58225606 0.47889016 0.58968820 0.77703959 0.47764462 0.27450722 0.48888663 0.29305749 0.17385994 0.53437693 0.25393848 0.36595038 0.53806401 0.36912386 0.45514504 0.47363252 0.36992687 0.38031073 0.42097049 0.49355859 0.60013836 0.57611134 0.42986255 0.63726271 0.72658830 0.43292916 0.63045071 0.42349493 0.42624243 0.56555775 0.32210368 0.35585014 0.56046110 0.36800729 0.55088435 0.28713111 0.52210061 0.19531819 0.31445102 0.50915394 0.36407692 0.19836352 0.56016973 0.15963443 0.13851470 0.59554526 0.28076689 0.59787253 0.58439037 0.32021611 0.61982359 0.50135223 0.45413320 0.63294243 0.71585648 0.32247834 0.68490968 0.76794544 0.44860624 0.40069649 0.47515705 0.41075926 0.35119758 0.45880439 0.57896498 0.47711702 0.55336685 0.37611292 0.58511438 0.37129838 0.44435717 0.59565439 0.38675699 0.63781266 0.60060902 0.25940699 0.31858934 0.20894736 0.49725914 0.39341573 0.22837972 0.57669060 0.35911072 0.26154836 0.54208670 0.16457704 0.26737601 0.37275499 0.35193591 0.30425758 0.37671673 0.25924984 0.24575563 0.37859249 0.24133474 0.11581102 0.46081014 0.18610884 0.12680049 0.43688407 0.29832793 0.16474101 0.41485064 0.21253097 0.17988598 0.58328164 0.11639335 0.11013764 0.58316744 0.30687525 0.38234895 0.55805266 0.27918922 0.36481912 0.59695013 0.43021499 0.47915504 0.42120314 0.42254304 0.45724502 0.45630697 0.27310802 0.34882532 0.37180092 0.45330018 0.41977798 0.38673623 0.53287611 0.31957450 0.47526408 0.56803152 0.36722171 0.48916863 0.62299782 0.49997541 0.56828070 0.33005112 0.48293358 0.57549032 0.43607532 0.63549105 0.64149246 0.55087309 0.67369146 0.62112711 0.46533730 0.61017177 0.62675270 0.29841361 0.54321895 0.57228073 0.55103713 0.52095747 0.54531030 0.44711371 0.52861742 0.63222982 0.46807358 0.58894232 0.82747865 0.44827281 0.59175299 0.78256436 0.55057522 0.55762654 0.75287206 0.46244403 0.64099433 0.75323129 0.28452521 0.68523858 0.80299570 0.49322247 0.64199672 0.41842844 0.32951132 0.66962767 0.40310880 0.48102633 0.52378836 0.29006715 0.38874109 0.55740192 0.36495244 0.27627329 0.52327208 0.41739751 0.55704288 0.54323830 0.29860572 0.56256952 0.60224051 0.43534837 0.65277607 0.62266814 0.35764812 0.65090249 0.62522881 0.27045605 0.27434245 0.61016532 0.22162844 0.35984062 position of ions in cartesian coordinates (Angst): 6.61698240 10.51703480 5.02362255 8.17595190 7.91376840 4.29071535 4.27000080 9.09298460 3.54235860 19.18892190 12.79905060 7.16696670 16.29114630 11.64512120 7.18335240 17.69064600 15.54079180 7.16466930 8.23521660 9.77773260 4.39586235 5.21579820 10.68753860 3.80907720 10.97851140 10.76128020 5.53685790 13.65435120 9.47265040 5.54890305 11.40932190 8.41940980 7.40337885 18.00415080 11.52222680 6.44793825 19.11788130 14.53176600 6.49393740 18.91352130 8.46989860 6.39363645 16.96673250 6.44207360 5.33775210 16.81383300 7.36014580 8.26326525 8.61393330 10.44201220 2.92977285 9.43353060 10.18307880 5.46115380 5.95090560 11.20339460 2.39451645 4.15544100 11.91090520 4.21150335 17.93617590 11.68780740 4.80324165 18.59470770 10.02704460 6.81199800 18.98827290 14.31712960 4.83717510 20.54729040 15.35890880 6.72909360 12.02089470 9.50314100 6.16138890 10.53592740 9.17608780 8.68447470 14.31351060 11.06733700 5.64169380 17.55343140 7.42596760 6.66535755 17.86963170 7.73513980 9.56718990 18.01827060 5.18813980 4.77884010 6.26842080 9.94518280 5.90123595 6.85139160 11.53381200 5.38666080 7.84645080 10.84173400 2.46865560 8.02128030 7.45509980 5.27903865 9.12772740 7.53433460 3.88874760 7.37266890 7.57184980 3.62002110 3.47433060 9.21620280 2.79163260 3.80401470 8.73768140 4.47491895 4.94223030 8.29701280 3.18796455 5.39657940 11.66563280 1.74590025 3.30412920 11.66334880 4.60312875 11.47046850 11.16105320 4.18783830 10.94457360 11.93900260 6.45322485 14.37465120 8.42406280 6.33814560 13.71735060 9.12613940 4.09662030 10.46475960 7.43601840 6.79950270 12.59333940 7.73472460 7.99314165 9.58723500 9.50528160 8.52047280 11.01665130 9.78337260 9.34496730 14.99926230 11.36561400 4.95076680 14.48800740 11.50980640 6.54112980 19.06473150 12.82984920 8.26309635 20.21074380 12.42254220 6.98005950 18.30515310 12.53505400 4.47620415 16.29656850 11.44561460 8.26555695 15.62872410 10.90620600 6.70670565 15.85852260 12.64459640 7.02110370 17.66826960 16.54957300 6.72409215 17.75258970 15.65128720 8.25862830 16.72879620 15.05744120 6.93666045 19.22982990 15.06462580 4.26787815 20.55715740 16.05991400 7.39833705 19.25990160 8.36856880 4.94266980 20.08883010 8.06217600 7.21539495 15.71365080 5.80134300 5.83111635 16.72205760 7.29904880 4.14409935 15.69816240 8.34795020 8.35564320 16.29714900 5.97211440 8.43854280 18.06721530 8.70696740 9.79164105 18.68004420 7.15296240 9.76353735 18.75686430 5.40912100 4.11513675 18.30495960 4.43256880 5.39760930 -------------------------------------------------------------------------------------------------------- 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) : 0.1452264E+04 (-0.4426584E+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 = 15348.03117809 -Hartree energ DENC = -20861.37148688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.81122082 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.06525650 eigenvalues EBANDS = -1104.99180259 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1452.26380513 eV energy without entropy = 1452.32906163 energy(sigma->0) = 1452.28555729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1216822E+04 (-0.1143146E+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 = 15348.03117809 -Hartree energ DENC = -20861.37148688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.81122082 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05984837 eigenvalues EBANDS = -2321.93932869 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 235.44138390 eV energy without entropy = 235.38153553 energy(sigma->0) = 235.42143444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5938098E+03 (-0.5904516E+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 = 15348.03117809 -Hartree energ DENC = -20861.37148688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.81122082 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02152292 eigenvalues EBANDS = -2915.71078190 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.36839476 eV energy without entropy = -358.38991768 energy(sigma->0) = -358.37556907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7351570E+02 (-0.7322563E+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 = 15348.03117809 -Hartree energ DENC = -20861.37148688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.81122082 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03833223 eigenvalues EBANDS = -2989.24329368 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.88409724 eV energy without entropy = -431.92242947 energy(sigma->0) = -431.89687465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1661859E+01 (-0.1659217E+01) number of electron 183.9999915 magnetization augmentation part 8.2819283 magnetization Broyden mixing: rms(total) = 0.42577E+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 = 15348.03117809 -Hartree energ DENC = -20861.37148688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.81122082 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03869128 eigenvalues EBANDS = -2990.90551150 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.54595600 eV energy without entropy = -433.58464728 energy(sigma->0) = -433.55885310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4571192E+02 (-0.1464953E+02) number of electron 183.9999935 magnetization augmentation part 6.3973576 magnetization Broyden mixing: rms(total) = 0.20818E+01 rms(broyden)= 0.20810E+01 rms(prec ) = 0.21202E+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 = 15348.03117809 -Hartree energ DENC = -21288.85424847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.94798465 PAW double counting = 10122.82230513 -9977.32261842 entropy T*S EENTRO = 0.04880823 eigenvalues EBANDS = -2537.74914668 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.83403186 eV energy without entropy = -387.88284010 energy(sigma->0) = -387.85030127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3453628E+01 (-0.1338776E+01) number of electron 183.9999937 magnetization augmentation part 6.1055880 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= 1.2848 1.2848 1.2848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.03117809 -Hartree energ DENC = -21432.99208130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.11125677 PAW double counting = 15044.89854191 -14900.13425940 entropy T*S EENTRO = 0.02641011 eigenvalues EBANDS = -2397.56315519 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.38040341 eV energy without entropy = -384.40681352 energy(sigma->0) = -384.38920678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1427322E+01 (-0.2052188E+00) number of electron 183.9999937 magnetization augmentation part 6.1951229 magnetization Broyden mixing: rms(total) = 0.44138E+00 rms(broyden)= 0.44128E+00 rms(prec ) = 0.46121E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4667 2.2471 1.0765 1.0765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.03117809 -Hartree energ DENC = -21506.40144519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.04772534 PAW double counting = 17268.01459904 -17123.46821628 entropy T*S EENTRO = 0.03789061 eigenvalues EBANDS = -2326.45651855 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95308133 eV energy without entropy = -382.99097194 energy(sigma->0) = -382.96571154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5293443E+00 (-0.1963041E+00) number of electron 183.9999937 magnetization augmentation part 6.1737015 magnetization Broyden mixing: rms(total) = 0.12732E+00 rms(broyden)= 0.12715E+00 rms(prec ) = 0.14527E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3139 2.3172 1.0512 1.0512 0.8361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.03117809 -Hartree energ DENC = -21588.93938074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.07965474 PAW double counting = 18905.06079117 -18760.81651643 entropy T*S EENTRO = 0.02312001 eigenvalues EBANDS = -2247.10428950 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.42373706 eV energy without entropy = -382.44685707 energy(sigma->0) = -382.43144373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7448410E-01 (-0.1509170E-01) number of electron 183.9999937 magnetization augmentation part 6.1614574 magnetization Broyden mixing: rms(total) = 0.88720E-01 rms(broyden)= 0.88691E-01 rms(prec ) = 0.10496E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2848 2.2604 1.2549 0.9228 0.9930 0.9930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.03117809 -Hartree energ DENC = -21608.38892869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.66486701 PAW double counting = 19032.40285985 -18888.14301194 entropy T*S EENTRO = 0.02639338 eigenvalues EBANDS = -2228.18431626 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.34925296 eV energy without entropy = -382.37564634 energy(sigma->0) = -382.35805075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3489801E-01 (-0.1020338E-01) number of electron 183.9999937 magnetization augmentation part 6.1579035 magnetization Broyden mixing: rms(total) = 0.63704E-01 rms(broyden)= 0.63635E-01 rms(prec ) = 0.79328E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2395 2.1324 1.6068 1.1011 1.1011 0.7479 0.7479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.03117809 -Hartree energ DENC = -21623.21150499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.90378723 PAW double counting = 19007.12630030 -18862.80490366 entropy T*S EENTRO = 0.03347441 eigenvalues EBANDS = -2213.63439192 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.31435495 eV energy without entropy = -382.34782936 energy(sigma->0) = -382.32551308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1528663E-01 (-0.7061022E-02) number of electron 183.9999937 magnetization augmentation part 6.1588388 magnetization Broyden mixing: rms(total) = 0.51023E-01 rms(broyden)= 0.50904E-01 rms(prec ) = 0.64525E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1950 2.0704 1.8886 1.1516 1.1516 0.8247 0.8247 0.4530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.03117809 -Hartree energ DENC = -21635.77466574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09637098 PAW double counting = 18983.45083003 -18839.09006514 entropy T*S EENTRO = 0.04126511 eigenvalues EBANDS = -2201.29568725 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.29906831 eV energy without entropy = -382.34033343 energy(sigma->0) = -382.31282335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1443598E-01 (-0.8675326E-03) number of electron 183.9999937 magnetization augmentation part 6.1557202 magnetization Broyden mixing: rms(total) = 0.33136E-01 rms(broyden)= 0.33114E-01 rms(prec ) = 0.45393E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2974 2.3545 2.3545 1.1678 1.1678 1.0765 1.0765 0.6796 0.5020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.03117809 -Hartree energ DENC = -21647.20220033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31358620 PAW double counting = 18991.82623189 -18847.44541057 entropy T*S EENTRO = 0.04009389 eigenvalues EBANDS = -2190.08981710 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.28463234 eV energy without entropy = -382.32472622 energy(sigma->0) = -382.29799697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3890919E-02 (-0.2036446E-02) number of electron 183.9999937 magnetization augmentation part 6.1526945 magnetization Broyden mixing: rms(total) = 0.23761E-01 rms(broyden)= 0.23715E-01 rms(prec ) = 0.33222E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3239 2.7214 2.7214 1.1209 1.1209 1.1282 1.1282 0.9225 0.5258 0.5258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.03117809 -Hartree energ DENC = -21664.56671603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55830405 PAW double counting = 18970.94432076 -18826.52983742 entropy T*S EENTRO = 0.03910386 eigenvalues EBANDS = -2172.99880033 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.28074142 eV energy without entropy = -382.31984528 energy(sigma->0) = -382.29377604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2136494E-02 (-0.8495523E-03) number of electron 183.9999937 magnetization augmentation part 6.1515751 magnetization Broyden mixing: rms(total) = 0.25800E-01 rms(broyden)= 0.25736E-01 rms(prec ) = 0.31327E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2625 2.7263 2.7263 1.2466 1.2466 1.0635 1.0635 0.7922 0.7922 0.4840 0.4840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.03117809 -Hartree energ DENC = -21677.14261836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.72359308 PAW double counting = 18960.57904372 -18816.14408131 entropy T*S EENTRO = 0.03823573 eigenvalues EBANDS = -2160.60993446 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.28287791 eV energy without entropy = -382.32111364 energy(sigma->0) = -382.29562315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5734389E-02 (-0.9235687E-03) number of electron 183.9999937 magnetization augmentation part 6.1517811 magnetization Broyden mixing: rms(total) = 0.21577E-01 rms(broyden)= 0.21468E-01 rms(prec ) = 0.26195E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2940 3.4312 2.4848 1.1630 1.1630 1.2229 1.2229 0.9899 0.9899 0.5600 0.5600 0.4459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.03117809 -Hartree energ DENC = -21681.21428586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75372985 PAW double counting = 18956.59948158 -18812.16342941 entropy T*S EENTRO = 0.04103868 eigenvalues EBANDS = -2156.57803083 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.28861230 eV energy without entropy = -382.32965098 energy(sigma->0) = -382.30229186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7546451E-02 (-0.3023156E-03) number of electron 183.9999937 magnetization augmentation part 6.1511798 magnetization Broyden mixing: rms(total) = 0.12299E-01 rms(broyden)= 0.12287E-01 rms(prec ) = 0.15412E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3160 3.7739 2.4621 1.3011 1.3011 1.3010 1.1893 1.1893 0.7874 0.7874 0.6151 0.6151 0.4690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.03117809 -Hartree energ DENC = -21689.41342806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.82376501 PAW double counting = 18946.88240368 -18802.43822363 entropy T*S EENTRO = 0.03992283 eigenvalues EBANDS = -2148.46348227 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.29615875 eV energy without entropy = -382.33608158 energy(sigma->0) = -382.30946636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7487565E-02 (-0.1998874E-03) number of electron 183.9999937 magnetization augmentation part 6.1509356 magnetization Broyden mixing: rms(total) = 0.67663E-02 rms(broyden)= 0.67425E-02 rms(prec ) = 0.93352E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4418 5.0462 2.5097 1.9157 1.1798 1.1798 1.3231 1.1804 1.1804 0.8483 0.7188 0.5915 0.5915 0.4787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.03117809 -Hartree energ DENC = -21694.06218439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85092373 PAW double counting = 18941.53478286 -18797.08865370 entropy T*S EENTRO = 0.03966450 eigenvalues EBANDS = -2143.85106300 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.30364632 eV energy without entropy = -382.34331082 energy(sigma->0) = -382.31686782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9545157E-02 (-0.1587251E-03) number of electron 183.9999937 magnetization augmentation part 6.1505795 magnetization Broyden mixing: rms(total) = 0.47325E-02 rms(broyden)= 0.47286E-02 rms(prec ) = 0.58799E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5101 5.9202 2.6783 2.4482 1.2157 1.2157 1.2380 1.0504 1.0504 1.0153 1.0153 0.6077 0.6077 0.5915 0.4871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.03117809 -Hartree energ DENC = -21699.66821507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.87000504 PAW double counting = 18936.24304278 -18791.79354569 entropy T*S EENTRO = 0.03963458 eigenvalues EBANDS = -2138.27699680 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.31319147 eV energy without entropy = -382.35282605 energy(sigma->0) = -382.32640300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5448346E-02 (-0.7180080E-04) number of electron 183.9999937 magnetization augmentation part 6.1508181 magnetization Broyden mixing: rms(total) = 0.58333E-02 rms(broyden)= 0.58283E-02 rms(prec ) = 0.65795E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4430 5.9858 2.6496 2.4827 1.2160 1.2160 1.1796 1.0468 1.0468 1.0256 1.0256 0.6204 0.6204 0.5418 0.5418 0.4463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.03117809 -Hartree energ DENC = -21701.36309189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.87081014 PAW double counting = 18939.27731422 -18794.82899843 entropy T*S EENTRO = 0.03972297 eigenvalues EBANDS = -2136.58728053 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.31863982 eV energy without entropy = -382.35836279 energy(sigma->0) = -382.33188081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2136100E-02 (-0.1164564E-04) number of electron 183.9999937 magnetization augmentation part 6.1507336 magnetization Broyden mixing: rms(total) = 0.31998E-02 rms(broyden)= 0.31968E-02 rms(prec ) = 0.38431E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5645 6.4818 3.2790 2.5195 1.5284 1.5284 1.3184 1.0357 1.0357 1.0696 1.0696 0.9189 0.9189 0.6125 0.6125 0.6210 0.4819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.03117809 -Hartree energ DENC = -21701.58115685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.86863681 PAW double counting = 18941.80559636 -18797.35764435 entropy T*S EENTRO = 0.03960470 eigenvalues EBANDS = -2136.36869629 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.32077592 eV energy without entropy = -382.36038062 energy(sigma->0) = -382.33397749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 297 total energy-change (2. order) :-0.6349978E-02 (-0.5495309E-04) number of electron 183.9999937 magnetization augmentation part 6.1505648 magnetization Broyden mixing: rms(total) = 0.18379E-02 rms(broyden)= 0.18272E-02 rms(prec ) = 0.21318E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5904 7.2639 3.6126 2.3121 2.1559 1.1439 1.1439 1.2510 1.2510 0.9363 0.9363 0.9326 0.8979 0.8979 0.6068 0.6068 0.4822 0.6063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.03117809 -Hartree energ DENC = -21702.40323813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85806252 PAW double counting = 18950.48748880 -18806.04037450 entropy T*S EENTRO = 0.03944507 eigenvalues EBANDS = -2135.54139334 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.32712590 eV energy without entropy = -382.36657096 energy(sigma->0) = -382.34027425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1087747E-02 (-0.4762432E-05) number of electron 183.9999937 magnetization augmentation part 6.1504757 magnetization Broyden mixing: rms(total) = 0.25435E-02 rms(broyden)= 0.25405E-02 rms(prec ) = 0.27878E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5646 7.3747 3.7063 2.2965 2.2965 1.1928 1.1928 1.2352 1.2352 0.8574 0.8574 0.9707 0.9707 0.9514 0.6348 0.6348 0.6371 0.6371 0.4812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.03117809 -Hartree energ DENC = -21702.58232841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85522445 PAW double counting = 18949.89437017 -18805.44669510 entropy T*S EENTRO = 0.03935967 eigenvalues EBANDS = -2135.36102811 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.32821364 eV energy without entropy = -382.36757331 energy(sigma->0) = -382.34133353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.6396280E-03 (-0.1828830E-05) number of electron 183.9999937 magnetization augmentation part 6.1504930 magnetization Broyden mixing: rms(total) = 0.17613E-02 rms(broyden)= 0.17611E-02 rms(prec ) = 0.19569E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6384 7.7060 4.1381 2.4616 2.4616 1.4392 1.4392 0.9826 0.9826 1.0898 1.0898 1.1450 1.1450 1.1166 0.8023 0.8023 0.6113 0.6113 0.6230 0.4817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.03117809 -Hartree energ DENC = -21702.61079988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85337355 PAW double counting = 18949.06807143 -18804.62005978 entropy T*S EENTRO = 0.03940112 eigenvalues EBANDS = -2135.33172341 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.32885327 eV energy without entropy = -382.36825439 energy(sigma->0) = -382.34198698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1069930E-02 (-0.8095496E-05) number of electron 183.9999937 magnetization augmentation part 6.1504773 magnetization Broyden mixing: rms(total) = 0.10355E-02 rms(broyden)= 0.10309E-02 rms(prec ) = 0.11168E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6095 7.7441 4.2382 2.4618 2.4618 1.4537 1.4537 1.2352 1.1448 1.1448 0.9688 0.9688 0.9817 0.9817 0.9337 0.9337 0.7390 0.6132 0.6132 0.6370 0.4817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.03117809 -Hartree energ DENC = -21702.68802505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85165641 PAW double counting = 18947.87986496 -18803.43151546 entropy T*S EENTRO = 0.03946421 eigenvalues EBANDS = -2135.25425196 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.32992320 eV energy without entropy = -382.36938741 energy(sigma->0) = -382.34307794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1939989E-03 (-0.7007399E-06) number of electron 183.9999937 magnetization augmentation part 6.1504585 magnetization Broyden mixing: rms(total) = 0.68792E-03 rms(broyden)= 0.68698E-03 rms(prec ) = 0.75983E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6475 8.0857 4.5931 2.5127 2.5127 1.6281 1.6281 1.1447 1.1447 1.1839 1.1839 0.9972 0.9972 1.0585 1.0585 0.8926 0.8926 0.6133 0.6133 0.7383 0.6359 0.4817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.03117809 -Hartree energ DENC = -21702.70786313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85166030 PAW double counting = 18947.50345613 -18803.05534482 entropy T*S EENTRO = 0.03947977 eigenvalues EBANDS = -2135.23438913 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.33011720 eV energy without entropy = -382.36959697 energy(sigma->0) = -382.34327712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2586347E-03 (-0.1100109E-05) number of electron 183.9999937 magnetization augmentation part 6.1504738 magnetization Broyden mixing: rms(total) = 0.38613E-03 rms(broyden)= 0.38579E-03 rms(prec ) = 0.45212E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6812 8.3087 5.2638 2.7709 2.5062 1.2498 1.2498 1.6585 1.5619 1.2572 1.1131 1.1131 0.9963 0.9963 1.0451 1.0451 0.9364 0.7878 0.7878 0.6130 0.6130 0.6304 0.4817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.03117809 -Hartree energ DENC = -21702.74899666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85160535 PAW double counting = 18947.28617232 -18802.83812207 entropy T*S EENTRO = 0.03948969 eigenvalues EBANDS = -2135.19340816 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.33037584 eV energy without entropy = -382.36986552 energy(sigma->0) = -382.34353906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1435709E-03 (-0.4163879E-06) number of electron 183.9999937 magnetization augmentation part 6.1504811 magnetization Broyden mixing: rms(total) = 0.37859E-03 rms(broyden)= 0.37846E-03 rms(prec ) = 0.42433E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6874 8.4553 5.4114 2.8987 2.5061 1.7377 1.7377 1.2876 1.2876 1.2215 1.2215 0.9823 0.9823 1.1192 1.1192 1.0449 1.0449 0.8431 0.8431 0.4817 0.6130 0.6130 0.6347 0.7240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.03117809 -Hartree energ DENC = -21702.76232419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85151952 PAW double counting = 18947.32140072 -18802.87330120 entropy T*S EENTRO = 0.03949490 eigenvalues EBANDS = -2135.18019286 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.33051941 eV energy without entropy = -382.37001431 energy(sigma->0) = -382.34368437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8257651E-04 (-0.2055148E-06) number of electron 183.9999937 magnetization augmentation part 6.1504851 magnetization Broyden mixing: rms(total) = 0.30543E-03 rms(broyden)= 0.30535E-03 rms(prec ) = 0.33951E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7100 8.5801 5.7748 3.1444 2.4342 2.2196 1.5676 1.5676 1.1758 1.1758 1.3917 1.0165 1.0165 1.0832 1.0832 1.0209 1.0209 0.9172 0.9172 0.4817 0.6131 0.6131 0.7970 0.7970 0.6321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.03117809 -Hartree energ DENC = -21702.77658693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85157529 PAW double counting = 18947.38959365 -18802.94150020 entropy T*S EENTRO = 0.03948570 eigenvalues EBANDS = -2135.16605318 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.33060198 eV energy without entropy = -382.37008768 energy(sigma->0) = -382.34376388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5475753E-04 (-0.2174870E-06) number of electron 183.9999937 magnetization augmentation part 6.1504754 magnetization Broyden mixing: rms(total) = 0.12872E-03 rms(broyden)= 0.12819E-03 rms(prec ) = 0.14407E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7429 8.6002 6.0269 3.4561 2.3961 2.3961 1.9288 1.9288 1.2205 1.2205 1.1439 1.1439 1.0097 1.0097 1.1089 1.1089 1.0337 1.0337 0.9718 0.8555 0.8555 0.4817 0.6131 0.6131 0.6325 0.7823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.03117809 -Hartree energ DENC = -21702.79157218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85177133 PAW double counting = 18947.44581062 -18802.99781577 entropy T*S EENTRO = 0.03947155 eigenvalues EBANDS = -2135.15120598 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.33065674 eV energy without entropy = -382.37012829 energy(sigma->0) = -382.34381392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2539520E-04 (-0.1536374E-06) number of electron 183.9999937 magnetization augmentation part 6.1504785 magnetization Broyden mixing: rms(total) = 0.20631E-03 rms(broyden)= 0.20598E-03 rms(prec ) = 0.21870E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7613 8.6861 6.2899 3.9259 2.4991 2.4991 1.9688 1.9688 1.1511 1.1511 1.3092 1.3092 1.0182 1.0182 1.0832 1.0832 1.0837 1.0837 0.4817 0.6131 0.6131 0.6325 0.9068 0.9068 0.8602 0.8602 0.7901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.03117809 -Hartree energ DENC = -21702.79780998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85184488 PAW double counting = 18947.45137798 -18803.00339393 entropy T*S EENTRO = 0.03946181 eigenvalues EBANDS = -2135.14504658 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.33068214 eV energy without entropy = -382.37014395 energy(sigma->0) = -382.34383607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1411403E-04 (-0.6818408E-07) number of electron 183.9999937 magnetization augmentation part 6.1504738 magnetization Broyden mixing: rms(total) = 0.14640E-03 rms(broyden)= 0.14638E-03 rms(prec ) = 0.15631E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7578 8.7268 6.6021 4.1089 2.6350 2.3298 1.6624 1.6624 1.7102 1.7102 1.1708 1.1708 1.1167 1.1167 1.0101 1.0101 1.1155 1.0349 1.0349 1.0161 0.4817 0.6131 0.6131 0.8378 0.8378 0.6324 0.7506 0.7506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.03117809 -Hartree energ DENC = -21702.80187774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85186017 PAW double counting = 18947.51472359 -18803.06671813 entropy T*S EENTRO = 0.03946448 eigenvalues EBANDS = -2135.14103232 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.33069625 eV energy without entropy = -382.37016073 energy(sigma->0) = -382.34385108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3943205E-05 (-0.4947123E-07) number of electron 183.9999937 magnetization augmentation part 6.1504738 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.03117809 -Hartree energ DENC = -21702.80178905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85179588 PAW double counting = 18947.50173254 -18803.05369172 entropy T*S EENTRO = 0.03946888 eigenvalues EBANDS = -2135.14110041 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.33070019 eV energy without entropy = -382.37016908 energy(sigma->0) = -382.34385649 -------------------------------------------------------------------------------------------------------- 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 -57.5559 2 -57.3913 3 -57.9428 4 -57.6796 5 -57.4603 6 -58.0486 7 -93.0360 8 -93.4980 9 -93.0223 10 -92.8541 11 -92.6751 12 -93.2513 13 -93.6055 14 -93.1356 15 -92.7389 16 -92.8368 17 -79.3409 18 -79.6730 19 -80.4065 20 -80.2244 21 -79.6474 22 -79.8547 23 -80.5417 24 -80.3152 25 -71.9119 26 -72.0118 27 -72.4336 28 -71.8882 29 -72.3919 30 -72.0992 31 -41.6677 32 -41.5765 33 -43.3821 34 -41.1839 35 -41.1422 36 -41.2467 37 -41.7402 38 -41.7759 39 -41.7101 40 -44.7285 41 -44.6670 42 -39.7267 43 -39.7005 44 -39.8549 45 -39.7695 46 -39.6392 47 -39.7284 48 -42.7477 49 -42.7664 50 -43.1883 51 -43.5351 52 -41.7925 53 -41.7029 54 -43.6639 55 -41.4263 56 -41.8926 57 -41.6981 58 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charge-density along one line pseudopotential strength for first ion, spin component: 1 10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.534 17.996 0.002 0.004 -0.002 -0.006 -0.013 0.005 0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005 0.003 0.004 0.001 -4.312 0.001 -0.003 8.439 -0.002 -0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.432 -0.004 -0.006 8.443 -0.003 0.005 -18.657 0.005 -0.009 -0.010 -0.013 -0.003 8.439 -0.002 0.005 -18.648 0.003 0.004 0.005 0.005 -0.002 8.432 -0.009 0.003 -18.635 total augmentation occupancy for first ion, spin component: 1 7.240 -3.066 0.101 0.202 -0.039 0.015 0.031 -0.006 -3.066 1.326 -0.076 -0.159 0.037 -0.008 -0.017 0.004 0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.039 0.037 -0.004 0.001 1.598 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4890.60754 4623.84506 5833.56581 739.99132 -461.76254 1261.14598 Hartree 6824.81227 6772.47025 8105.51997 633.90548 -390.64551 1192.95253 E(xc) -724.09078 -724.71099 -724.38609 0.29095 -0.28202 0.14429 Local -13704.89620-13386.75226-15907.25864 -1367.12616 829.58501 -2454.97575 n-local -65.38882 -62.93707 -64.83225 -0.57947 -0.57793 -1.76227 augment 10.91386 10.21070 10.08672 -0.29258 1.49875 -0.00925 Kinetic 2749.30874 2744.48151 2725.62883 -5.29981 22.64642 6.39899 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.9706463 -10.6300624 -8.9129130 0.8897207 0.4621824 3.8945322 in kB -1.0628927 -1.8923605 -1.5866741 0.1583878 0.0822776 0.6933035 external PRESSURE = -1.5139758 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.104E+03 -.309E+02 -.106E+03 -.103E+03 0.295E+02 0.103E+03 -.119E+01 0.139E+01 0.329E+01 -.897E-06 -.421E-04 0.971E-04 0.631E+02 0.183E+03 0.284E+02 -.628E+02 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-.312E+02 -.574E+02 -.566E+02 0.325E+02 0.643E+02 0.583E+02 -.133E+01 -.689E+01 -.167E+01 0.131E-04 0.438E-04 0.195E-04 -.779E+02 0.580E+02 -.456E+02 0.836E+02 -.622E+02 0.471E+02 -.569E+01 0.416E+01 -.147E+01 0.411E-04 -.188E-04 0.429E-05 -.717E+02 0.125E+02 0.654E+02 0.769E+02 -.110E+02 -.702E+02 -.514E+01 -.152E+01 0.477E+01 0.664E-04 0.347E-04 -.445E-04 -.365E+02 0.843E+02 -.327E+02 0.384E+02 -.896E+02 0.369E+02 -.194E+01 0.537E+01 -.430E+01 0.193E-04 -.399E-04 0.613E-04 ----------------------------------------------------------------------------------------------- 0.405E+02 -.606E+02 -.313E+02 -.192E-12 0.355E-12 0.284E-12 -.404E+02 0.606E+02 0.313E+02 -.829E-03 -.108E-02 0.333E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.61698 10.51703 5.02362 -0.011096 0.009099 0.006830 8.17595 7.91377 4.29072 -0.005184 0.005310 -0.003534 4.27000 9.09298 3.54236 -0.005871 0.001704 0.004289 19.18892 12.79905 7.16697 0.036509 -0.013829 -0.039736 16.29115 11.64512 7.18335 1.356803 0.133063 1.042799 17.69065 15.54079 7.16467 0.007964 0.008997 -0.007390 8.23522 9.77773 4.39586 0.010268 -0.007589 0.012652 5.21580 10.68754 3.80908 0.010718 -0.003198 -0.006422 10.97851 10.76128 5.53686 -0.007801 -0.044401 0.019579 13.65435 9.47265 5.54890 -0.532853 -0.138550 -0.268867 11.40932 8.41941 7.40338 -0.096834 0.086032 0.137798 18.00415 11.52223 6.44794 0.086232 0.030751 0.251692 19.11788 14.53177 6.49394 0.031525 0.012086 0.020379 18.91352 8.46990 6.39364 -0.042852 -0.100113 -0.033181 16.96673 6.44207 5.33775 0.113796 -0.201171 -0.049549 16.81383 7.36015 8.26327 -0.146945 -0.029768 -0.258576 8.61393 10.44201 2.92977 -0.015279 -0.013586 -0.006204 9.43353 10.18308 5.46115 0.017324 0.027363 -0.015564 5.95091 11.20339 2.39452 -0.001370 0.019446 -0.005019 4.15544 11.91091 4.21150 -0.003826 -0.022012 0.007677 17.93618 11.68781 4.80324 -0.104430 -0.023583 -0.030368 18.59471 10.02704 6.81200 -0.022740 0.088986 -0.000767 18.98827 14.31713 4.83718 0.005312 -0.021614 -0.014964 20.54729 15.35891 6.72909 -0.018328 -0.005231 -0.007107 12.02089 9.50314 6.16139 0.130552 0.027488 -0.050467 10.53593 9.17609 8.68447 0.030327 -0.050039 -0.032970 14.31351 11.06734 5.64169 -1.738705 -0.379160 -1.114873 17.55343 7.42597 6.66536 0.034438 0.096193 0.170044 17.86963 7.73514 9.56719 0.111462 0.020211 0.060512 18.01827 5.18814 4.77884 -0.080338 0.045810 -0.004636 6.26842 9.94518 5.90124 0.004250 0.000889 -0.009273 6.85139 11.53381 5.38666 0.006324 -0.000743 -0.005973 7.84645 10.84173 2.46866 0.006476 -0.000743 -0.004772 8.02128 7.45510 5.27904 0.000291 -0.003816 -0.007156 9.12773 7.53433 3.88875 -0.002125 -0.008157 0.005548 7.37267 7.57185 3.62002 0.002291 0.001655 0.005153 3.47433 9.21620 2.79163 -0.000294 0.004707 -0.001595 3.80401 8.73768 4.47492 -0.002990 0.001699 0.002711 4.94223 8.29701 3.18796 -0.000414 -0.001383 0.000361 5.39658 11.66563 1.74590 -0.000293 -0.002595 0.006603 3.30413 11.66335 4.60313 0.005463 -0.003464 0.000858 11.47047 11.16105 4.18784 -0.000084 0.008308 0.012058 10.94457 11.93900 6.45322 0.004060 -0.003081 -0.010074 14.37465 8.42406 6.33815 0.028815 0.094250 -0.022308 13.71735 9.12614 4.09662 0.040350 -0.011817 0.020174 10.46476 7.43602 6.79950 0.009961 -0.002442 -0.011465 12.59334 7.73472 7.99314 0.020958 -0.008060 -0.018094 9.58724 9.50528 8.52047 0.016539 -0.001301 -0.004436 11.01665 9.78337 9.34497 -0.018790 -0.009025 -0.020973 14.99926 11.36561 4.95077 -0.032148 0.089490 -0.052258 14.48801 11.50981 6.54113 -1.194216 0.302501 -0.622162 19.06473 12.82985 8.26310 -0.006759 -0.006237 -0.008929 20.21074 12.42254 6.98006 0.008413 0.019088 -0.001693 18.30515 12.53505 4.47620 0.011014 0.033614 -0.015072 16.29657 11.44561 8.26556 0.145246 0.091830 0.087348 15.62872 10.90621 6.70671 1.682008 -0.294613 0.698964 15.85852 12.64460 7.02110 0.084161 0.066383 0.036984 17.66827 16.54957 6.72409 -0.002981 -0.002777 -0.001684 17.75259 15.65129 8.25863 -0.001572 0.000750 0.003740 16.72880 15.05744 6.93666 -0.006067 0.005800 0.001646 19.22983 15.06463 4.26788 0.002075 0.005159 -0.007920 20.55716 16.05991 7.39834 0.000622 0.002469 -0.002101 19.25990 8.36857 4.94267 0.003892 0.013379 0.004865 20.08883 8.06218 7.21539 0.009971 0.013267 0.015733 15.71365 5.80134 5.83112 -0.003565 0.019480 0.006523 16.72206 7.29905 4.14410 -0.011702 0.022784 -0.001025 15.69816 8.34795 8.35564 0.044892 -0.015426 0.075116 16.29715 5.97211 8.43854 0.008948 -0.002865 0.028568 18.06722 8.70697 9.79164 -0.005324 0.012740 0.018332 18.68004 7.15296 9.76354 0.021161 -0.011560 0.021707 18.75686 5.40912 4.11514 -0.011903 0.003981 0.008245 18.30496 4.43257 5.39761 -0.015734 0.017187 -0.016333 ----------------------------------------------------------------------------------- total drift: 0.028438 -0.029515 0.014444 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.3307001927 eV energy without entropy= -382.3701690774 energy(sigma->0) = -382.34385649 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.520 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 1.903 11 0.679 0.980 0.235 1.895 12 0.665 0.959 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 4.204 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 2.246 0.015 3.233 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 0.161 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): 716.839 User time (sec): 644.841 System time (sec): 71.998 Elapsed time (sec): 719.996 Maximum memory used (kb): 1304672. Average memory used (kb): N/A Minor page faults: 381791 Major page faults: 0 Voluntary context switches: 12737