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 23:55:08 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 0.336- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.273 0.396 0.287- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.640 0.640 0.477- 53 1.10 52 1.11 12 1.85 13 1.86 5 0.548 0.585 0.485- 55 1.08 56 1.09 57 1.12 12 1.80 6 0.589 0.777 0.477- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.275 0.489 0.294- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.174 0.534 0.255- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.366 0.538 0.370- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.453 0.471 0.368- 45 1.46 44 1.51 25 1.70 27 1.74 11 0.381 0.421 0.495- 47 1.49 46 1.49 26 1.71 25 1.76 12 0.601 0.577 0.431- 22 1.64 21 1.67 5 1.80 4 1.85 13 0.637 0.727 0.432- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.630 0.423 0.426- 64 1.49 63 1.50 22 1.65 28 1.73 15 0.565 0.322 0.355- 65 1.49 66 1.50 30 1.72 28 1.77 16 0.560 0.368 0.549- 67 1.49 68 1.49 29 1.73 28 1.75 17 0.288 0.522 0.196- 33 0.98 7 1.65 18 0.315 0.509 0.365- 9 1.65 7 1.65 19 0.199 0.560 0.160- 40 0.97 8 1.68 20 0.139 0.595 0.282- 41 0.97 8 1.67 21 0.597 0.585 0.320- 54 0.99 12 1.67 22 0.619 0.502 0.453- 12 1.64 14 1.65 23 0.633 0.716 0.322- 61 0.97 13 1.68 24 0.684 0.768 0.448- 62 0.97 13 1.66 25 0.401 0.475 0.412- 10 1.70 9 1.75 11 1.76 26 0.352 0.459 0.580- 48 1.01 49 1.01 11 1.71 27 0.470 0.554 0.367- 51 1.03 50 1.05 10 1.74 28 0.585 0.372 0.444- 14 1.73 16 1.75 15 1.77 29 0.595 0.387 0.637- 69 1.02 70 1.02 16 1.73 30 0.600 0.259 0.318- 72 1.01 71 1.01 15 1.72 31 0.209 0.497 0.394- 1 1.10 32 0.229 0.577 0.360- 1 1.10 33 0.262 0.542 0.165- 17 0.98 34 0.268 0.373 0.353- 2 1.10 35 0.305 0.377 0.260- 2 1.10 36 0.246 0.379 0.242- 2 1.10 37 0.116 0.461 0.187- 3 1.10 38 0.127 0.437 0.299- 3 1.10 39 0.165 0.415 0.213- 3 1.10 40 0.180 0.583 0.117- 19 0.97 41 0.111 0.583 0.308- 20 0.97 42 0.383 0.558 0.280- 9 1.49 43 0.365 0.597 0.431- 9 1.49 44 0.480 0.422 0.423- 10 1.51 45 0.458 0.456 0.273- 10 1.46 46 0.349 0.372 0.454- 11 1.49 47 0.420 0.387 0.533- 11 1.49 48 0.320 0.475 0.569- 26 1.01 49 0.368 0.489 0.624- 26 1.01 50 0.499 0.568 0.331- 27 1.05 51 0.476 0.576 0.427- 27 1.03 52 0.635 0.642 0.550- 4 1.11 53 0.673 0.621 0.465- 4 1.10 54 0.610 0.627 0.298- 21 0.99 55 0.544 0.573 0.555- 5 1.08 56 0.530 0.543 0.454- 5 1.09 57 0.529 0.632 0.468- 5 1.12 58 0.588 0.828 0.448- 6 1.10 59 0.591 0.783 0.550- 6 1.10 60 0.557 0.753 0.462- 6 1.10 61 0.641 0.753 0.284- 23 0.97 62 0.685 0.803 0.492- 24 0.97 63 0.642 0.419 0.329- 14 1.50 64 0.669 0.403 0.480- 14 1.49 65 0.523 0.290 0.388- 15 1.49 66 0.557 0.365 0.276- 15 1.50 67 0.523 0.417 0.557- 16 1.49 68 0.543 0.299 0.562- 16 1.49 69 0.602 0.436 0.652- 29 1.02 70 0.622 0.358 0.650- 29 1.02 71 0.625 0.271 0.274- 30 1.01 72 0.610 0.222 0.359- 30 1.01 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.220992990 0.525820700 0.335654490 0.272973040 0.395634060 0.286759880 0.142760910 0.454571460 0.236896520 0.639546950 0.640155290 0.476827080 0.548024450 0.584659120 0.485394450 0.589273510 0.777153740 0.476896190 0.274964160 0.488780600 0.293831180 0.174337240 0.534272810 0.254571180 0.366424280 0.537862820 0.369844780 0.453115970 0.471103600 0.367634720 0.380536520 0.421200770 0.495046430 0.601120650 0.576685670 0.430708870 0.636927880 0.726657630 0.432281180 0.629897160 0.423276050 0.425618510 0.565399360 0.321564940 0.355151400 0.559786540 0.368050400 0.549368990 0.287510470 0.521861660 0.196027940 0.314943130 0.509232530 0.364687390 0.198831420 0.560219800 0.160371280 0.138975590 0.595293280 0.281549260 0.596794400 0.584510270 0.320009850 0.619390740 0.501522280 0.453270980 0.632552930 0.715823290 0.321635580 0.684425810 0.768083000 0.447861510 0.400954980 0.475002000 0.411717260 0.351597030 0.458657990 0.579782730 0.470276900 0.554190140 0.366550340 0.584718930 0.371604610 0.444060120 0.595242770 0.386776450 0.636834380 0.600105390 0.259320820 0.317619190 0.209403130 0.497173450 0.394067430 0.228861210 0.576627460 0.359774410 0.262007460 0.542014210 0.165220230 0.267818110 0.372635570 0.352576970 0.304683850 0.376566000 0.260033010 0.246201490 0.378525830 0.242094460 0.116253790 0.460770870 0.186813840 0.127224700 0.436818940 0.299085120 0.165172240 0.414764810 0.213262370 0.180297490 0.583215330 0.117121590 0.110577990 0.583032520 0.307638300 0.382755700 0.558007600 0.280095450 0.365288900 0.596794250 0.430840030 0.479641760 0.422133130 0.422715290 0.457812590 0.455709240 0.273294350 0.349343940 0.371785380 0.453944380 0.420265360 0.386665180 0.533369420 0.320126900 0.475135690 0.568705470 0.367570770 0.488993910 0.623509860 0.499027140 0.567889820 0.331232480 0.476170330 0.576450680 0.427065790 0.635024090 0.641509570 0.549920170 0.673416420 0.621391230 0.464587420 0.609667340 0.626819920 0.297756330 0.543806370 0.572864050 0.555019510 0.529905400 0.543367770 0.454431720 0.529270720 0.631536820 0.468417610 0.588483540 0.827569220 0.447516320 0.591299870 0.782657040 0.549867550 0.557171530 0.753017140 0.461746490 0.640550520 0.753305130 0.283756400 0.684801500 0.803079170 0.492448010 0.641555570 0.418595210 0.328781320 0.669217850 0.403319650 0.480396050 0.523376060 0.290277550 0.388064510 0.556930840 0.365089920 0.275717170 0.522978420 0.417440970 0.557129670 0.542798850 0.298597200 0.562045040 0.601811650 0.435568590 0.652233250 0.622424880 0.357603420 0.650431840 0.624672620 0.270569700 0.273728060 0.609606880 0.221866010 0.358889760 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) 0.22099299 0.52582070 0.33565449 0.27297304 0.39563406 0.28675988 0.14276091 0.45457146 0.23689652 0.63954695 0.64015529 0.47682708 0.54802445 0.58465912 0.48539445 0.58927351 0.77715374 0.47689619 0.27496416 0.48878060 0.29383118 0.17433724 0.53427281 0.25457118 0.36642428 0.53786282 0.36984478 0.45311597 0.47110360 0.36763472 0.38053652 0.42120077 0.49504643 0.60112065 0.57668567 0.43070887 0.63692788 0.72665763 0.43228118 0.62989716 0.42327605 0.42561851 0.56539936 0.32156494 0.35515140 0.55978654 0.36805040 0.54936899 0.28751047 0.52186166 0.19602794 0.31494313 0.50923253 0.36468739 0.19883142 0.56021980 0.16037128 0.13897559 0.59529328 0.28154926 0.59679440 0.58451027 0.32000985 0.61939074 0.50152228 0.45327098 0.63255293 0.71582329 0.32163558 0.68442581 0.76808300 0.44786151 0.40095498 0.47500200 0.41171726 0.35159703 0.45865799 0.57978273 0.47027690 0.55419014 0.36655034 0.58471893 0.37160461 0.44406012 0.59524277 0.38677645 0.63683438 0.60010539 0.25932082 0.31761919 0.20940313 0.49717345 0.39406743 0.22886121 0.57662746 0.35977441 0.26200746 0.54201421 0.16522023 0.26781811 0.37263557 0.35257697 0.30468385 0.37656600 0.26003301 0.24620149 0.37852583 0.24209446 0.11625379 0.46077087 0.18681384 0.12722470 0.43681894 0.29908512 0.16517224 0.41476481 0.21326237 0.18029749 0.58321533 0.11712159 0.11057799 0.58303252 0.30763830 0.38275570 0.55800760 0.28009545 0.36528890 0.59679425 0.43084003 0.47964176 0.42213313 0.42271529 0.45781259 0.45570924 0.27329435 0.34934394 0.37178538 0.45394438 0.42026536 0.38666518 0.53336942 0.32012690 0.47513569 0.56870547 0.36757077 0.48899391 0.62350986 0.49902714 0.56788982 0.33123248 0.47617033 0.57645068 0.42706579 0.63502409 0.64150957 0.54992017 0.67341642 0.62139123 0.46458742 0.60966734 0.62681992 0.29775633 0.54380637 0.57286405 0.55501951 0.52990540 0.54336777 0.45443172 0.52927072 0.63153682 0.46841761 0.58848354 0.82756922 0.44751632 0.59129987 0.78265704 0.54986755 0.55717153 0.75301714 0.46174649 0.64055052 0.75330513 0.28375640 0.68480150 0.80307917 0.49244801 0.64155557 0.41859521 0.32878132 0.66921785 0.40331965 0.48039605 0.52337606 0.29027755 0.38806451 0.55693084 0.36508992 0.27571717 0.52297842 0.41744097 0.55712967 0.54279885 0.29859720 0.56204504 0.60181165 0.43556859 0.65223325 0.62242488 0.35760342 0.65043184 0.62467262 0.27056970 0.27372806 0.60960688 0.22186601 0.35888976 position of ions in cartesian coordinates (Angst): 6.62978970 10.51641400 5.03481735 8.18919120 7.91268120 4.30139820 4.28282730 9.09142920 3.55344780 19.18640850 12.80310580 7.15240620 16.44073350 11.69318240 7.28091675 17.67820530 15.54307480 7.15344285 8.24892480 9.77561200 4.40746770 5.23011720 10.68545620 3.81856770 10.99272840 10.75725640 5.54767170 13.59347910 9.42207200 5.51452080 11.41609560 8.42401540 7.42569645 18.03361950 11.53371340 6.46063305 19.10783640 14.53315260 6.48421770 18.89691480 8.46552100 6.38427765 16.96198080 6.43129880 5.32727100 16.79359620 7.36100800 8.24053485 8.62531410 10.43723320 2.94041910 9.44829390 10.18465060 5.47031085 5.96494260 11.20439600 2.40556920 4.16926770 11.90586560 4.22323890 17.90383200 11.69020540 4.80014775 18.58172220 10.03044560 6.79906470 18.97658790 14.31646580 4.82453370 20.53277430 15.36166000 6.71792265 12.02864940 9.50004000 6.17575890 10.54791090 9.17315980 8.69674095 14.10830700 11.08380280 5.49825510 17.54156790 7.43209220 6.66090180 17.85728310 7.73552900 9.55251570 18.00316170 5.18641640 4.76428785 6.28209390 9.94346900 5.91101145 6.86583630 11.53254920 5.39661615 7.86022380 10.84028420 2.47830345 8.03454330 7.45271140 5.28865455 9.14051550 7.53132000 3.90049515 7.38604470 7.57051660 3.63141690 3.48761370 9.21541740 2.80220760 3.81674100 8.73637880 4.48627680 4.95516720 8.29529620 3.19893555 5.40892470 11.66430660 1.75682385 3.31733970 11.66065040 4.61457450 11.48267100 11.16015200 4.20143175 10.95866700 11.93588500 6.46260045 14.38925280 8.44266260 6.34072935 13.73437770 9.11418480 4.09941525 10.48031820 7.43570760 6.80916570 12.60796080 7.73330360 8.00054130 9.60380700 9.50271380 8.53058205 11.02712310 9.77987820 9.35264790 14.97081420 11.35779640 4.96848720 14.28510990 11.52901360 6.40598685 19.05072270 12.83019140 8.24880255 20.20249260 12.42782460 6.96881130 18.29002020 12.53639840 4.46634495 16.31419110 11.45728100 8.32529265 15.89716200 10.86735540 6.81647580 15.87812160 12.63073640 7.02626415 17.65450620 16.55138440 6.71274480 17.73899610 15.65314080 8.24801325 16.71514590 15.06034280 6.92619735 19.21651560 15.06610260 4.25634600 20.54404500 16.06158340 7.38672015 19.24666710 8.37190420 4.93171980 20.07653550 8.06639300 7.20594075 15.70128180 5.80555100 5.82096765 16.70792520 7.30179840 4.13575755 15.68935260 8.34881940 8.35694505 16.28396550 5.97194400 8.43067560 18.05434950 8.71137180 9.78349875 18.67274640 7.15206840 9.75647760 18.74017860 5.41139400 4.10592090 18.28820640 4.43732020 5.38334640 -------------------------------------------------------------------------------------------------------- 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 563003. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7971. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2382 Maximum index for augmentation-charges 1427 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1453289E+04 (-0.4426227E+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 = 15352.97528489 -Hartree energ DENC = -20865.24335908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.71875432 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.03484163 eigenvalues EBANDS = -1104.97692254 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1453.28886814 eV energy without entropy = 1453.32370977 energy(sigma->0) = 1453.30048202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1222933E+04 (-0.1147287E+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 = 15352.97528489 -Hartree energ DENC = -20865.24335908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.71875432 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06203271 eigenvalues EBANDS = -2328.00705374 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.35561129 eV energy without entropy = 230.29357857 energy(sigma->0) = 230.33493372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5906878E+03 (-0.5872965E+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 = 15352.97528489 -Hartree energ DENC = -20865.24335908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.71875432 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03116578 eigenvalues EBANDS = -2918.66398237 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.33218428 eV energy without entropy = -360.36335006 energy(sigma->0) = -360.34257287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7228428E+02 (-0.7199524E+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 = 15352.97528489 -Hartree energ DENC = -20865.24335908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.71875432 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03960962 eigenvalues EBANDS = -2990.95670608 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.61646415 eV energy without entropy = -432.65607377 energy(sigma->0) = -432.62966735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1645433E+01 (-0.1642648E+01) number of electron 184.0000004 magnetization augmentation part 8.2709027 magnetization Broyden mixing: rms(total) = 0.42747E+01 rms(broyden)= 0.42723E+01 rms(prec ) = 0.44340E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.97528489 -Hartree energ DENC = -20865.24335908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.71875432 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03994945 eigenvalues EBANDS = -2992.60247939 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.26189763 eV energy without entropy = -434.30184708 energy(sigma->0) = -434.27521412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4585050E+02 (-0.1470861E+02) number of electron 184.0000006 magnetization augmentation part 6.3789403 magnetization Broyden mixing: rms(total) = 0.20867E+01 rms(broyden)= 0.20859E+01 rms(prec ) = 0.21251E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1553 1.1553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.97528489 -Hartree energ DENC = -21293.44917432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.90645212 PAW double counting = 10173.63470039 -10028.15245576 entropy T*S EENTRO = 0.05257644 eigenvalues EBANDS = -2538.62048481 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.41139546 eV energy without entropy = -388.46397190 energy(sigma->0) = -388.42892094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3475386E+01 (-0.1311477E+01) number of electron 184.0000007 magnetization augmentation part 6.0955791 magnetization Broyden mixing: rms(total) = 0.10419E+01 rms(broyden)= 0.10417E+01 rms(prec ) = 0.10672E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2895 1.2895 1.2895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.97528489 -Hartree energ DENC = -21437.42811028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.07795421 PAW double counting = 15142.26352361 -14997.51517248 entropy T*S EENTRO = 0.03385335 eigenvalues EBANDS = -2398.58504845 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.93600956 eV energy without entropy = -384.96986290 energy(sigma->0) = -384.94729401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1430509E+01 (-0.2631256E+00) number of electron 184.0000005 magnetization augmentation part 6.1874091 magnetization Broyden mixing: rms(total) = 0.43436E+00 rms(broyden)= 0.43429E+00 rms(prec ) = 0.45319E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4669 2.2557 1.0726 1.0726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.97528489 -Hartree energ DENC = -21512.35341588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.06253756 PAW double counting = 17417.58735538 -17273.06494080 entropy T*S EENTRO = 0.03558610 eigenvalues EBANDS = -2325.98961329 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50550045 eV energy without entropy = -383.54108654 energy(sigma->0) = -383.51736248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5352527E+00 (-0.1283528E+00) number of electron 184.0000005 magnetization augmentation part 6.1600226 magnetization Broyden mixing: rms(total) = 0.13513E+00 rms(broyden)= 0.13498E+00 rms(prec ) = 0.15439E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3126 2.2859 1.1119 0.9262 0.9262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.97528489 -Hartree energ DENC = -21593.80820409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.11917544 PAW double counting = 19105.40610264 -18961.18524914 entropy T*S EENTRO = 0.03277571 eigenvalues EBANDS = -2247.75183882 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97024778 eV energy without entropy = -383.00302349 energy(sigma->0) = -382.98117302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.8917850E-01 (-0.2646179E-01) number of electron 184.0000006 magnetization augmentation part 6.1524186 magnetization Broyden mixing: rms(total) = 0.10347E+00 rms(broyden)= 0.10332E+00 rms(prec ) = 0.12151E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1993 2.2790 1.2136 0.9012 0.9012 0.7013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.97528489 -Hartree energ DENC = -21611.95627038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.59190470 PAW double counting = 19185.31923820 -19041.07235106 entropy T*S EENTRO = 0.05177127 eigenvalues EBANDS = -2230.03235249 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88106928 eV energy without entropy = -382.93284055 energy(sigma->0) = -382.89832637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1506844E-01 (-0.2835541E-01) number of electron 184.0000005 magnetization augmentation part 6.1505950 magnetization Broyden mixing: rms(total) = 0.80830E-01 rms(broyden)= 0.80650E-01 rms(prec ) = 0.95973E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1408 2.2501 1.4140 1.0222 1.0222 0.5682 0.5682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.97528489 -Hartree energ DENC = -21622.45592354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.79212617 PAW double counting = 19200.90645645 -19056.62767563 entropy T*S EENTRO = 0.04825457 eigenvalues EBANDS = -2219.74622934 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86600084 eV energy without entropy = -382.91425541 energy(sigma->0) = -382.88208570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2342604E-01 (-0.4610904E-02) number of electron 184.0000005 magnetization augmentation part 6.1465175 magnetization Broyden mixing: rms(total) = 0.70186E-01 rms(broyden)= 0.70019E-01 rms(prec ) = 0.84240E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0975 2.2691 1.3601 1.0892 1.0892 0.9182 0.4785 0.4785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.97528489 -Hartree energ DENC = -21633.82706966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01109405 PAW double counting = 19203.71859327 -19059.40794398 entropy T*S EENTRO = 0.05006313 eigenvalues EBANDS = -2208.60430209 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84257480 eV energy without entropy = -382.89263793 energy(sigma->0) = -382.85926251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.7007797E-02 (-0.1761705E-02) number of electron 184.0000004 magnetization augmentation part 6.1482286 magnetization Broyden mixing: rms(total) = 0.81433E-01 rms(broyden)= 0.81242E-01 rms(prec ) = 0.94249E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1555 2.2650 2.2650 1.1075 1.1075 0.7036 0.7036 0.6877 0.4041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.97528489 -Hartree energ DENC = -21642.31960784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15125754 PAW double counting = 19208.91696971 -19064.58636024 entropy T*S EENTRO = 0.05699404 eigenvalues EBANDS = -2200.27181070 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83556701 eV energy without entropy = -382.89256104 energy(sigma->0) = -382.85456502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1697621E-01 (-0.2729797E-02) number of electron 184.0000006 magnetization augmentation part 6.1441643 magnetization Broyden mixing: rms(total) = 0.77731E-01 rms(broyden)= 0.77451E-01 rms(prec ) = 0.87616E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1505 2.4883 2.4883 1.1195 1.1195 0.9104 0.7346 0.5584 0.5584 0.3768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.97528489 -Hartree energ DENC = -21663.29511773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47873369 PAW double counting = 19190.41511658 -19046.03116317 entropy T*S EENTRO = 0.05186970 eigenvalues EBANDS = -2179.65502035 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.81859079 eV energy without entropy = -382.87046049 energy(sigma->0) = -382.83588069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6301179E-02 (-0.6669861E-02) number of electron 184.0000005 magnetization augmentation part 6.1442065 magnetization Broyden mixing: rms(total) = 0.21861E-01 rms(broyden)= 0.21445E-01 rms(prec ) = 0.30166E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1551 2.7310 2.7310 1.0815 1.0815 0.9510 0.7589 0.7589 0.5513 0.5513 0.3550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.97528489 -Hartree energ DENC = -21672.17013042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.59633736 PAW double counting = 19173.32663149 -19028.92699490 entropy T*S EENTRO = 0.05099440 eigenvalues EBANDS = -2170.90611803 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.81228962 eV energy without entropy = -382.86328401 energy(sigma->0) = -382.82928775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3853579E-02 (-0.6288805E-03) number of electron 184.0000005 magnetization augmentation part 6.1424492 magnetization Broyden mixing: rms(total) = 0.21335E-01 rms(broyden)= 0.21297E-01 rms(prec ) = 0.27763E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1658 3.1122 2.5385 1.1651 1.1651 1.1044 0.7827 0.7827 0.6989 0.5542 0.5542 0.3656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.97528489 -Hartree energ DENC = -21682.23218925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.71979685 PAW double counting = 19156.26483742 -19011.84973131 entropy T*S EENTRO = 0.05117742 eigenvalues EBANDS = -2160.98702480 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.81614319 eV energy without entropy = -382.86732062 energy(sigma->0) = -382.83320234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7550614E-02 (-0.6300918E-03) number of electron 184.0000005 magnetization augmentation part 6.1403109 magnetization Broyden mixing: rms(total) = 0.23285E-01 rms(broyden)= 0.23201E-01 rms(prec ) = 0.28140E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1702 3.5517 2.4885 1.3286 1.3286 0.9094 0.9094 0.8667 0.8667 0.5459 0.5459 0.3507 0.3507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.97528489 -Hartree energ DENC = -21689.26073614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78785245 PAW double counting = 19149.16773614 -19004.75029352 entropy T*S EENTRO = 0.04973222 eigenvalues EBANDS = -2154.03497545 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82369381 eV energy without entropy = -382.87342603 energy(sigma->0) = -382.84027122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5679992E-02 (-0.3517408E-03) number of electron 184.0000005 magnetization augmentation part 6.1405826 magnetization Broyden mixing: rms(total) = 0.90684E-02 rms(broyden)= 0.90276E-02 rms(prec ) = 0.12747E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2731 4.3150 2.4042 2.2880 1.1599 0.9927 0.9927 0.9476 0.9476 0.6848 0.5458 0.5458 0.3633 0.3633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.97528489 -Hartree energ DENC = -21695.50587722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.83332622 PAW double counting = 19138.17665528 -18993.75338601 entropy T*S EENTRO = 0.05015146 eigenvalues EBANDS = -2147.84723402 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82937380 eV energy without entropy = -382.87952526 energy(sigma->0) = -382.84609095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1225024E-01 (-0.2649256E-03) number of electron 184.0000005 magnetization augmentation part 6.1402863 magnetization Broyden mixing: rms(total) = 0.95621E-02 rms(broyden)= 0.95501E-02 rms(prec ) = 0.11443E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3329 5.0843 2.5130 2.4227 1.3122 1.0790 1.0790 0.9563 0.9563 0.5473 0.5473 0.7241 0.7241 0.3572 0.3572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.97528489 -Hartree energ DENC = -21703.15599748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.87026558 PAW double counting = 19131.47075742 -18987.04597899 entropy T*S EENTRO = 0.04976605 eigenvalues EBANDS = -2140.24742711 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84162404 eV energy without entropy = -382.89139009 energy(sigma->0) = -382.85821272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7032218E-02 (-0.1030393E-03) number of electron 184.0000005 magnetization augmentation part 6.1408631 magnetization Broyden mixing: rms(total) = 0.40056E-02 rms(broyden)= 0.39824E-02 rms(prec ) = 0.51369E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3621 5.6522 2.5557 2.4937 1.4159 1.2036 1.2036 0.9454 0.9454 0.5474 0.5474 0.7627 0.7627 0.6819 0.3570 0.3570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.97528489 -Hartree energ DENC = -21705.94168856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.87456050 PAW double counting = 19130.84501685 -18986.41870557 entropy T*S EENTRO = 0.05021154 eigenvalues EBANDS = -2137.47504150 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84865626 eV energy without entropy = -382.89886780 energy(sigma->0) = -382.86539344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5569340E-02 (-0.2684912E-04) number of electron 184.0000005 magnetization augmentation part 6.1406199 magnetization Broyden mixing: rms(total) = 0.27534E-02 rms(broyden)= 0.27505E-02 rms(prec ) = 0.35974E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4441 6.4713 2.9440 2.4511 1.4952 1.4952 1.2183 0.9867 0.9867 0.8864 0.8864 0.5472 0.5472 0.7377 0.7377 0.3571 0.3571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.97528489 -Hartree energ DENC = -21707.23656330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.87191072 PAW double counting = 19135.05243736 -18990.62587888 entropy T*S EENTRO = 0.05024641 eigenvalues EBANDS = -2136.18336839 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.85422560 eV energy without entropy = -382.90447201 energy(sigma->0) = -382.87097440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.4896063E-02 (-0.2087011E-04) number of electron 184.0000005 magnetization augmentation part 6.1404424 magnetization Broyden mixing: rms(total) = 0.16847E-02 rms(broyden)= 0.16841E-02 rms(prec ) = 0.22711E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4960 7.0406 3.2954 2.2535 2.2535 1.2650 1.2650 0.9740 0.9740 0.9878 0.9878 0.5472 0.5472 0.8143 0.8143 0.6988 0.3571 0.3571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.97528489 -Hartree energ DENC = -21708.16734576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.86659070 PAW double counting = 19139.38588026 -18994.95924309 entropy T*S EENTRO = 0.05021781 eigenvalues EBANDS = -2135.25221205 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.85912166 eV energy without entropy = -382.90933947 energy(sigma->0) = -382.87586093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3285276E-02 (-0.1538536E-04) number of electron 184.0000005 magnetization augmentation part 6.1404392 magnetization Broyden mixing: rms(total) = 0.12446E-02 rms(broyden)= 0.12400E-02 rms(prec ) = 0.16011E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5660 7.4118 3.8360 2.4470 2.4470 1.4109 1.4109 1.1070 1.1070 0.9562 0.9562 0.5473 0.5473 0.9670 0.8094 0.8094 0.7040 0.3571 0.3571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.97528489 -Hartree energ DENC = -21708.54627996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.86007411 PAW double counting = 19141.23629876 -18996.80935290 entropy T*S EENTRO = 0.05030131 eigenvalues EBANDS = -2134.87043874 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86240694 eV energy without entropy = -382.91270825 energy(sigma->0) = -382.87917404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2121625E-02 (-0.1125475E-04) number of electron 184.0000005 magnetization augmentation part 6.1404497 magnetization Broyden mixing: rms(total) = 0.16975E-02 rms(broyden)= 0.16960E-02 rms(prec ) = 0.19395E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6121 7.7916 4.3602 2.5658 2.5658 1.5190 1.4236 1.2998 1.0582 1.0582 0.9811 0.9811 0.5473 0.5473 0.8340 0.8340 0.8308 0.7171 0.3571 0.3571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.97528489 -Hartree energ DENC = -21708.73397998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85592007 PAW double counting = 19141.71044743 -18997.28362008 entropy T*S EENTRO = 0.05035552 eigenvalues EBANDS = -2134.68064201 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86452856 eV energy without entropy = -382.91488408 energy(sigma->0) = -382.88131374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.8014468E-03 (-0.3383765E-05) number of electron 184.0000005 magnetization augmentation part 6.1403702 magnetization Broyden mixing: rms(total) = 0.48227E-03 rms(broyden)= 0.47097E-03 rms(prec ) = 0.59306E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6531 8.1850 4.9143 2.6093 2.6093 1.7609 1.3784 1.2186 1.2186 0.5473 0.5473 1.1331 0.9912 0.9912 0.9207 0.9207 0.8445 0.8445 0.7133 0.3571 0.3571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.97528489 -Hartree energ DENC = -21708.81425416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85530977 PAW double counting = 19141.35941220 -18996.93275741 entropy T*S EENTRO = 0.05022984 eigenvalues EBANDS = -2134.60026073 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86533001 eV energy without entropy = -382.91555985 energy(sigma->0) = -382.88207329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3182116E-03 (-0.1009043E-05) number of electron 184.0000005 magnetization augmentation part 6.1403636 magnetization Broyden mixing: rms(total) = 0.40961E-03 rms(broyden)= 0.40903E-03 rms(prec ) = 0.48733E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6743 8.3224 5.2420 2.7209 2.6295 1.9068 1.3899 1.3899 1.0879 1.0879 1.1778 1.1778 0.5473 0.5473 0.9849 0.9849 0.8378 0.8378 0.8594 0.7145 0.3571 0.3571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.97528489 -Hartree energ DENC = -21708.84398656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85476252 PAW double counting = 19141.22409854 -18996.79746716 entropy T*S EENTRO = 0.05024020 eigenvalues EBANDS = -2134.57028625 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86564822 eV energy without entropy = -382.91588842 energy(sigma->0) = -382.88239495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1830218E-03 (-0.5474190E-06) number of electron 184.0000005 magnetization augmentation part 6.1403591 magnetization Broyden mixing: rms(total) = 0.35151E-03 rms(broyden)= 0.35133E-03 rms(prec ) = 0.40576E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7002 8.4560 5.5562 3.0310 2.5171 2.2541 1.4705 1.4705 1.2812 1.2812 1.1414 1.1414 0.9733 0.9733 0.5473 0.5473 0.8374 0.8374 0.8861 0.7684 0.7189 0.3571 0.3571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.97528489 -Hartree energ DENC = -21708.86602719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85486973 PAW double counting = 19140.97487877 -18996.54822562 entropy T*S EENTRO = 0.05023226 eigenvalues EBANDS = -2134.54854967 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86583124 eV energy without entropy = -382.91606350 energy(sigma->0) = -382.88257533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1029909E-03 (-0.3485515E-06) number of electron 184.0000005 magnetization augmentation part 6.1403559 magnetization Broyden mixing: rms(total) = 0.18966E-03 rms(broyden)= 0.18946E-03 rms(prec ) = 0.22402E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7237 8.5102 5.9295 3.4135 2.6239 2.3921 1.6523 1.6523 0.5473 0.5473 1.1578 1.1578 1.1358 1.1358 0.9819 0.9819 1.0199 0.8568 0.8568 0.8317 0.8317 0.7138 0.3571 0.3571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.97528489 -Hartree energ DENC = -21708.87996803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85491652 PAW double counting = 19140.75667420 -18996.33004454 entropy T*S EENTRO = 0.05023939 eigenvalues EBANDS = -2134.53474226 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86593423 eV energy without entropy = -382.91617362 energy(sigma->0) = -382.88268070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.5140668E-04 (-0.2288037E-06) number of electron 184.0000005 magnetization augmentation part 6.1403604 magnetization Broyden mixing: rms(total) = 0.14351E-03 rms(broyden)= 0.14300E-03 rms(prec ) = 0.15827E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7290 8.5770 6.1711 3.6748 2.6418 2.3768 1.9392 1.2515 1.2515 1.3144 1.3144 0.5473 0.5473 1.0795 1.0795 1.0005 1.0005 0.8803 0.8803 0.8408 0.8408 0.8578 0.7148 0.3571 0.3571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.97528489 -Hartree energ DENC = -21708.89087562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85488447 PAW double counting = 19140.66598282 -18996.23933977 entropy T*S EENTRO = 0.05024833 eigenvalues EBANDS = -2134.52387636 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86598564 eV energy without entropy = -382.91623397 energy(sigma->0) = -382.88273508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1533927E-04 (-0.9383609E-07) number of electron 184.0000005 magnetization augmentation part 6.1403681 magnetization Broyden mixing: rms(total) = 0.21482E-03 rms(broyden)= 0.21446E-03 rms(prec ) = 0.23858E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7522 8.6534 6.3372 3.8193 2.4836 2.4836 2.1622 1.5762 1.5762 1.2682 1.2682 0.5473 0.5473 1.0509 1.0509 1.1147 1.1147 0.9736 0.9736 0.8411 0.8411 0.8691 0.8226 0.7161 0.3571 0.3571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.97528489 -Hartree energ DENC = -21708.89361544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85480061 PAW double counting = 19140.69824318 -18996.27157173 entropy T*S EENTRO = 0.05025951 eigenvalues EBANDS = -2134.52110759 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86600098 eV energy without entropy = -382.91626049 energy(sigma->0) = -382.88275415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1676905E-04 (-0.9615792E-07) number of electron 184.0000005 magnetization augmentation part 6.1403658 magnetization Broyden mixing: rms(total) = 0.10787E-03 rms(broyden)= 0.10757E-03 rms(prec ) = 0.11584E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7660 8.7867 6.6173 4.4085 2.5761 2.4342 2.4342 1.1813 1.1813 1.4220 1.4220 1.3048 1.1172 1.1172 0.5473 0.5473 0.9958 0.9958 1.0897 0.8534 0.8534 0.8810 0.8810 0.8402 0.7152 0.3571 0.3571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.97528489 -Hartree energ DENC = -21708.89964143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85482319 PAW double counting = 19140.75977349 -18996.33310648 entropy T*S EENTRO = 0.05025154 eigenvalues EBANDS = -2134.51510855 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86601775 eV energy without entropy = -382.91626929 energy(sigma->0) = -382.88276826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6820566E-05 (-0.3513443E-07) number of electron 184.0000005 magnetization augmentation part 6.1403658 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15352.97528489 -Hartree energ DENC = -21708.90481200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85487947 PAW double counting = 19140.72810905 -18996.30144709 entropy T*S EENTRO = 0.05024975 eigenvalues EBANDS = -2134.50999424 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86602457 eV energy without entropy = -382.91627432 energy(sigma->0) = -382.88277449 -------------------------------------------------------------------------------------------------------- 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 -57.5522 2 -57.3982 3 -57.9458 4 -57.5923 5 -57.5727 6 -58.0279 7 -93.0331 8 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-.198E+01 0.545E+01 -.440E+01 0.154E-04 -.311E-04 0.538E-04 ----------------------------------------------------------------------------------------------- 0.329E+02 -.572E+02 -.317E+02 0.448E-12 -.497E-12 0.711E-14 -.328E+02 0.571E+02 0.317E+02 0.146E-04 0.940E-03 0.551E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.62979 10.51641 5.03482 0.022935 -0.022737 -0.028983 8.18919 7.91268 4.30140 0.004860 -0.018540 0.009368 4.28283 9.09143 3.55345 0.004320 -0.004762 -0.011648 19.18641 12.80311 7.15241 0.448635 0.237306 0.101116 16.44073 11.69318 7.28092 -1.558446 0.328571 -0.343070 17.67821 15.54307 7.15344 -0.002742 -0.036033 0.009514 8.24892 9.77561 4.40747 -0.002965 0.034358 0.021284 5.23012 10.68546 3.81857 0.009805 -0.014222 0.021866 10.99273 10.75726 5.54767 -0.015702 0.196278 -0.108383 13.59348 9.42207 5.51452 0.813577 0.452833 0.170500 11.41610 8.42402 7.42570 0.102513 -0.252775 -0.217062 18.03362 11.53371 6.46063 0.853163 0.203758 -0.543865 19.10784 14.53315 6.48422 -0.038371 0.016399 -0.095337 18.89691 8.46552 6.38428 0.156872 0.198729 0.003075 16.96198 6.43130 5.32727 -0.180353 0.328940 0.025237 16.79360 7.36101 8.24053 0.167972 -0.028515 0.385388 8.62531 10.43723 2.94042 -0.010264 -0.006338 -0.028076 9.44829 10.18465 5.47031 -0.098046 -0.041887 0.009031 5.96494 11.20440 2.40557 0.000121 0.014651 -0.013387 4.16927 11.90587 4.22324 -0.019857 0.017031 0.012773 17.90383 11.69021 4.80015 0.027272 0.193663 0.397014 18.58172 10.03045 6.79906 0.176765 -0.346291 -0.003098 18.97659 14.31647 4.82453 0.030600 0.013820 0.042828 20.53277 15.36166 6.71792 0.049544 0.011990 -0.026469 12.02865 9.50004 6.17576 -0.834052 -0.255107 0.305600 10.54791 9.17316 8.69674 -0.031019 -0.002103 0.083517 14.10831 11.08380 5.49826 1.211885 0.674974 -0.092397 17.54157 7.43209 6.66090 -0.098519 -0.204460 -0.277891 17.85728 7.73553 9.55252 0.160876 0.022241 0.004975 18.00316 5.18642 4.76429 -0.061122 -0.004521 -0.036670 6.28209 9.94347 5.91101 -0.009961 -0.003223 0.013968 6.86584 11.53255 5.39662 0.003895 0.013914 0.003128 7.86022 10.84028 2.47830 0.008769 -0.006140 0.005391 8.03454 7.45271 5.28865 -0.005293 -0.007019 0.009513 9.14052 7.53132 3.90050 0.002205 -0.002881 -0.003072 7.38604 7.57052 3.63142 -0.007545 0.002376 -0.006870 3.48761 9.21542 2.80221 -0.000118 0.001539 0.002043 3.81674 8.73638 4.48628 -0.000075 0.007153 -0.003719 4.95517 8.29530 3.19894 -0.008845 -0.001431 0.001766 5.40892 11.66431 1.75682 -0.001214 0.000320 0.002321 3.31734 11.66065 4.61457 0.004118 -0.010126 0.000506 11.48267 11.16015 4.20143 -0.049430 -0.029908 -0.010669 10.95867 11.93589 6.46260 0.009370 -0.023372 0.017674 14.38925 8.44266 6.34073 -0.087691 0.123686 -0.149076 13.73438 9.11418 4.09942 -0.123202 -0.482302 -0.670606 10.48032 7.43571 6.80917 0.009929 0.025221 0.044622 12.60796 7.73330 8.00054 -0.034257 0.035785 -0.000837 9.60381 9.50271 8.53058 -0.157047 0.046571 -0.019883 11.02712 9.77988 9.35265 0.059307 0.091834 0.119621 14.97081 11.35780 4.96849 -0.946529 -0.482313 -0.018950 14.28511 11.52901 6.40599 -0.619551 -0.143664 -0.103609 19.05072 12.83019 8.24880 0.017532 -0.017554 -0.064866 20.20249 12.42782 6.96881 0.276878 0.076419 0.011909 18.29002 12.53640 4.46634 -0.161943 -0.227594 0.116494 16.31419 11.45728 8.32529 0.423932 0.201735 0.815350 15.89716 10.86736 6.81648 -0.253991 -0.181353 -0.149323 15.87812 12.63074 7.02626 0.449200 -0.487030 0.256591 17.65451 16.55138 6.71274 0.009221 0.005513 -0.005517 17.73900 15.65314 8.24801 0.001010 0.005008 -0.009805 16.71515 15.06034 6.92620 0.017889 0.007164 0.000830 19.21652 15.06610 4.25635 -0.007066 -0.016590 0.004919 20.54404 16.06158 7.38672 0.002068 0.041546 0.029400 19.24667 8.37190 4.93172 -0.021180 -0.012648 0.030351 20.07654 8.06639 7.20594 -0.008627 -0.000152 -0.005936 15.70128 5.80555 5.82097 0.031425 -0.018056 0.009848 16.70793 7.30180 4.13576 0.033136 -0.070314 0.090208 15.68935 8.34882 8.35695 -0.059100 0.050851 0.017466 16.28397 5.97194 8.43068 -0.011708 0.002286 -0.030354 18.05435 8.71137 9.78350 -0.052206 -0.202720 -0.056213 18.67275 7.15207 9.75648 -0.203877 0.136579 -0.063176 18.74018 5.41139 4.10592 0.113416 0.023890 -0.110361 18.28821 4.43732 5.38335 0.066906 -0.180252 0.102176 ----------------------------------------------------------------------------------- total drift: 0.057246 -0.036295 0.022094 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.8660245684 eV energy without entropy= -382.9162743221 energy(sigma->0) = -382.88277449 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.674 1.507 0.013 2.194 5 0.679 1.536 0.018 2.233 6 0.671 1.504 0.017 2.192 7 0.667 0.959 0.333 1.960 8 0.672 0.958 0.318 1.949 9 0.678 0.962 0.268 1.909 10 0.685 1.008 0.250 1.943 11 0.679 0.985 0.238 1.903 12 0.669 0.989 0.354 2.013 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.914 15 0.679 0.980 0.236 1.894 16 0.680 0.981 0.238 1.899 17 1.244 2.950 0.010 4.204 18 1.236 2.972 0.005 4.213 19 1.242 2.953 0.010 4.205 20 1.245 2.945 0.010 4.200 21 1.244 2.937 0.010 4.191 22 1.234 2.982 0.005 4.220 23 1.242 2.951 0.010 4.203 24 1.245 2.946 0.010 4.201 25 0.975 2.213 0.006 3.193 26 0.963 2.244 0.014 3.222 27 0.979 2.195 0.015 3.189 28 0.975 2.199 0.006 3.180 29 0.961 2.230 0.014 3.205 30 0.964 2.242 0.014 3.220 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 0.150 0.001 0.000 0.150 45 0.156 0.001 0.000 0.157 46 0.152 0.001 0.000 0.152 47 0.151 0.001 0.000 0.152 48 0.162 0.004 0.000 0.166 49 0.162 0.004 0.000 0.166 50 0.154 0.004 0.000 0.158 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.161 53 0.160 0.002 0.000 0.162 54 0.146 0.006 0.000 0.152 55 0.165 0.002 0.000 0.167 56 0.164 0.002 0.000 0.166 57 0.158 0.002 0.000 0.160 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 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 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.151 67 0.153 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.160 0.004 0.000 0.164 70 0.160 0.004 0.000 0.164 71 0.162 0.004 0.000 0.166 72 0.162 0.004 0.000 0.167 -------------------------------------------------- tot 33.14 55.86 3.07 92.07 total amount of memory used by VASP MPI-rank0 563003. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7971. 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): 708.628 User time (sec): 633.463 System time (sec): 75.164 Elapsed time (sec): 709.372 Maximum memory used (kb): 1306824. Average memory used (kb): N/A Minor page faults: 376203 Major page faults: 0 Voluntary context switches: 12778