vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 06:03:16 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 0.217 0.527 0.328- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.269 0.396 0.280- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.138 0.455 0.229- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.647 0.641 0.484- 53 1.10 52 1.10 12 1.84 13 1.85 5 0.556 0.584 0.503- 55 1.10 57 1.11 56 1.12 12 1.84 6 0.594 0.776 0.484- 60 1.10 58 1.10 59 1.10 13 1.88 7 0.270 0.489 0.286- 17 1.65 18 1.65 2 1.87 1 1.88 8 0.170 0.535 0.247- 20 1.66 19 1.67 1 1.86 3 1.87 9 0.362 0.539 0.362- 42 1.48 43 1.49 18 1.65 25 1.75 10 0.447 0.472 0.353- 45 1.48 44 1.52 25 1.73 27 1.77 11 0.376 0.421 0.488- 47 1.49 46 1.49 26 1.73 25 1.75 12 0.609 0.577 0.441- 22 1.64 21 1.67 5 1.84 4 1.84 13 0.642 0.727 0.439- 24 1.66 23 1.68 4 1.85 6 1.88 14 0.635 0.422 0.433- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.570 0.321 0.363- 65 1.49 66 1.49 30 1.73 28 1.74 16 0.564 0.367 0.558- 67 1.49 68 1.50 29 1.70 28 1.78 17 0.283 0.521 0.188- 33 0.98 7 1.65 18 0.310 0.511 0.357- 9 1.65 7 1.65 19 0.194 0.562 0.154- 40 0.97 8 1.67 20 0.134 0.595 0.275- 41 0.97 8 1.66 21 0.599 0.585 0.332- 54 0.98 12 1.67 22 0.626 0.501 0.460- 14 1.64 12 1.64 23 0.638 0.715 0.328- 61 0.97 13 1.68 24 0.689 0.769 0.455- 62 0.97 13 1.66 25 0.395 0.475 0.404- 10 1.73 9 1.75 11 1.75 26 0.347 0.459 0.574- 48 1.02 49 1.02 11 1.73 27 0.458 0.559 0.344- 51 1.03 50 1.09 10 1.77 28 0.589 0.370 0.450- 15 1.74 14 1.74 16 1.78 29 0.600 0.386 0.643- 69 1.02 70 1.02 16 1.70 30 0.604 0.258 0.324- 72 1.02 71 1.02 15 1.73 31 0.205 0.498 0.387- 1 1.10 32 0.225 0.577 0.352- 1 1.10 33 0.258 0.543 0.158- 17 0.98 34 0.263 0.373 0.346- 2 1.10 35 0.300 0.377 0.253- 2 1.10 36 0.242 0.379 0.235- 2 1.10 37 0.112 0.462 0.179- 3 1.10 38 0.123 0.438 0.292- 3 1.10 39 0.161 0.415 0.206- 3 1.10 40 0.176 0.584 0.110- 19 0.97 41 0.106 0.583 0.301- 20 0.97 42 0.378 0.559 0.273- 9 1.48 43 0.361 0.598 0.424- 9 1.49 44 0.475 0.427 0.412- 10 1.52 45 0.452 0.449 0.260- 10 1.48 46 0.345 0.372 0.448- 11 1.49 47 0.416 0.387 0.526- 11 1.49 48 0.315 0.476 0.562- 26 1.02 49 0.363 0.490 0.617- 26 1.02 50 0.492 0.565 0.319- 27 1.09 51 0.459 0.580 0.407- 27 1.03 52 0.641 0.641 0.557- 4 1.10 53 0.682 0.623 0.473- 4 1.10 54 0.613 0.625 0.306- 21 0.98 55 0.555 0.578 0.576- 5 1.10 56 0.542 0.537 0.473- 5 1.12 57 0.536 0.628 0.481- 5 1.11 58 0.593 0.827 0.454- 6 1.10 59 0.596 0.782 0.557- 6 1.10 60 0.561 0.752 0.469- 6 1.10 61 0.645 0.752 0.290- 23 0.97 62 0.689 0.803 0.500- 24 0.97 63 0.646 0.418 0.336- 14 1.50 64 0.674 0.402 0.488- 14 1.49 65 0.528 0.290 0.395- 15 1.49 66 0.561 0.364 0.283- 15 1.49 67 0.527 0.417 0.566- 16 1.49 68 0.547 0.297 0.569- 16 1.50 69 0.606 0.434 0.660- 29 1.02 70 0.627 0.357 0.658- 29 1.02 71 0.629 0.270 0.280- 30 1.02 72 0.614 0.220 0.365- 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) 0.216545000 0.526651010 0.327990560 0.268626150 0.396285390 0.280034920 0.138299580 0.455298770 0.229424150 0.647420460 0.640710020 0.484206200 0.556017960 0.584059990 0.502799790 0.593724480 0.776241350 0.483777980 0.270303100 0.489476930 0.286364630 0.169887950 0.534930100 0.247189940 0.361512290 0.539317420 0.362312810 0.446702270 0.471834530 0.353441250 0.375827090 0.421196400 0.488203120 0.608705610 0.577091760 0.441301160 0.641888920 0.726501790 0.438742250 0.634862500 0.422294160 0.433357440 0.569737680 0.321390770 0.362893750 0.564435050 0.367305530 0.558406810 0.282796680 0.521208770 0.187720010 0.309961520 0.511022790 0.357330940 0.194427780 0.561742180 0.153530490 0.134437450 0.595389300 0.275190040 0.599447140 0.584913260 0.332052230 0.625942380 0.500581740 0.460351080 0.637980690 0.714682980 0.328381270 0.688956950 0.768760530 0.454636360 0.394823790 0.474632270 0.403568700 0.346784070 0.459272870 0.573506860 0.458159130 0.558623660 0.344403880 0.589077930 0.370372540 0.450347960 0.599932540 0.385967430 0.643171400 0.604323620 0.258241800 0.324168910 0.205008520 0.498087040 0.386530620 0.224607510 0.577478670 0.351915620 0.257644340 0.542842410 0.157527890 0.263361800 0.373030590 0.345605610 0.300273580 0.377027840 0.253296220 0.241806480 0.379491110 0.235269300 0.111750900 0.461788580 0.179488950 0.122712910 0.437913400 0.291783560 0.160528530 0.415228910 0.205993360 0.175673990 0.584215530 0.110105470 0.105986760 0.582995100 0.301089690 0.377910020 0.558878500 0.272865470 0.361012310 0.597710160 0.424108160 0.475103110 0.426927110 0.412126950 0.451565820 0.449350640 0.260015590 0.344536430 0.371770790 0.447541280 0.415875530 0.387488230 0.526152330 0.315376150 0.476109510 0.561611680 0.362786290 0.490277150 0.616688540 0.491713340 0.565213840 0.318538730 0.458744870 0.579597910 0.406902150 0.640514060 0.640882230 0.556551330 0.681633000 0.623179480 0.472718210 0.613144250 0.625002230 0.305671000 0.554569910 0.577594750 0.575606330 0.542273940 0.537212370 0.473069090 0.536334100 0.628042070 0.481177700 0.592904320 0.826761800 0.454412410 0.595821100 0.781941890 0.556775980 0.561461510 0.752477200 0.468984340 0.645062130 0.752405110 0.290276070 0.689191910 0.803042900 0.500009950 0.645923350 0.417725010 0.335733340 0.674014130 0.402350920 0.487829600 0.527905890 0.289528300 0.395498480 0.561448970 0.364383810 0.283173760 0.527180800 0.416547950 0.565953700 0.547236460 0.297395980 0.569424040 0.605925570 0.434435170 0.659637520 0.626828930 0.356902630 0.657938640 0.628964610 0.269674330 0.280231480 0.613812020 0.220395770 0.365170960 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) 0.21654500 0.52665101 0.32799056 0.26862615 0.39628539 0.28003492 0.13829958 0.45529877 0.22942415 0.64742046 0.64071002 0.48420620 0.55601796 0.58405999 0.50279979 0.59372448 0.77624135 0.48377798 0.27030310 0.48947693 0.28636463 0.16988795 0.53493010 0.24718994 0.36151229 0.53931742 0.36231281 0.44670227 0.47183453 0.35344125 0.37582709 0.42119640 0.48820312 0.60870561 0.57709176 0.44130116 0.64188892 0.72650179 0.43874225 0.63486250 0.42229416 0.43335744 0.56973768 0.32139077 0.36289375 0.56443505 0.36730553 0.55840681 0.28279668 0.52120877 0.18772001 0.30996152 0.51102279 0.35733094 0.19442778 0.56174218 0.15353049 0.13443745 0.59538930 0.27519004 0.59944714 0.58491326 0.33205223 0.62594238 0.50058174 0.46035108 0.63798069 0.71468298 0.32838127 0.68895695 0.76876053 0.45463636 0.39482379 0.47463227 0.40356870 0.34678407 0.45927287 0.57350686 0.45815913 0.55862366 0.34440388 0.58907793 0.37037254 0.45034796 0.59993254 0.38596743 0.64317140 0.60432362 0.25824180 0.32416891 0.20500852 0.49808704 0.38653062 0.22460751 0.57747867 0.35191562 0.25764434 0.54284241 0.15752789 0.26336180 0.37303059 0.34560561 0.30027358 0.37702784 0.25329622 0.24180648 0.37949111 0.23526930 0.11175090 0.46178858 0.17948895 0.12271291 0.43791340 0.29178356 0.16052853 0.41522891 0.20599336 0.17567399 0.58421553 0.11010547 0.10598676 0.58299510 0.30108969 0.37791002 0.55887850 0.27286547 0.36101231 0.59771016 0.42410816 0.47510311 0.42692711 0.41212695 0.45156582 0.44935064 0.26001559 0.34453643 0.37177079 0.44754128 0.41587553 0.38748823 0.52615233 0.31537615 0.47610951 0.56161168 0.36278629 0.49027715 0.61668854 0.49171334 0.56521384 0.31853873 0.45874487 0.57959791 0.40690215 0.64051406 0.64088223 0.55655133 0.68163300 0.62317948 0.47271821 0.61314425 0.62500223 0.30567100 0.55456991 0.57759475 0.57560633 0.54227394 0.53721237 0.47306909 0.53633410 0.62804207 0.48117770 0.59290432 0.82676180 0.45441241 0.59582110 0.78194189 0.55677598 0.56146151 0.75247720 0.46898434 0.64506213 0.75240511 0.29027607 0.68919191 0.80304290 0.50000995 0.64592335 0.41772501 0.33573334 0.67401413 0.40235092 0.48782960 0.52790589 0.28952830 0.39549848 0.56144897 0.36438381 0.28317376 0.52718080 0.41654795 0.56595370 0.54723646 0.29739598 0.56942404 0.60592557 0.43443517 0.65963752 0.62682893 0.35690263 0.65793864 0.62896461 0.26967433 0.28023148 0.61381202 0.22039577 0.36517096 position of ions in cartesian coordinates (Angst): 6.49635000 10.53302020 4.91985840 8.05878450 7.92570780 4.20052380 4.14898740 9.10597540 3.44136225 19.42261380 12.81420040 7.26309300 16.68053880 11.68119980 7.54199685 17.81173440 15.52482700 7.25666970 8.10909300 9.78953860 4.29546945 5.09663850 10.69860200 3.70784910 10.84536870 10.78634840 5.43469215 13.40106810 9.43669060 5.30161875 11.27481270 8.42392800 7.32304680 18.26116830 11.54183520 6.61951740 19.25666760 14.53003580 6.58113375 19.04587500 8.44588320 6.50036160 17.09213040 6.42781540 5.44340625 16.93305150 7.34611060 8.37610215 8.48390040 10.42417540 2.81580015 9.29884560 10.22045580 5.35996410 5.83283340 11.23484360 2.30295735 4.03312350 11.90778600 4.12785060 17.98341420 11.69826520 4.98078345 18.77827140 10.01163480 6.90526620 19.13942070 14.29365960 4.92571905 20.66870850 15.37521060 6.81954540 11.84471370 9.49264540 6.05353050 10.40352210 9.18545740 8.60260290 13.74477390 11.17247320 5.16605820 17.67233790 7.40745080 6.75521940 17.99797620 7.71934860 9.64757100 18.12970860 5.16483600 4.86253365 6.15025560 9.96174080 5.79795930 6.73822530 11.54957340 5.27873430 7.72933020 10.85684820 2.36291835 7.90085400 7.46061180 5.18408415 9.00820740 7.54055680 3.79944330 7.25419440 7.58982220 3.52903950 3.35252700 9.23577160 2.69233425 3.68138730 8.75826800 4.37675340 4.81585590 8.30457820 3.08990040 5.27021970 11.68431060 1.65158205 3.17960280 11.65990200 4.51634535 11.33730060 11.17757000 4.09298205 10.83036930 11.95420320 6.36162240 14.25309330 8.53854220 6.18190425 13.54697460 8.98701280 3.90023385 10.33609290 7.43541580 6.71311920 12.47626590 7.74976460 7.89228495 9.46128450 9.52219020 8.42417520 10.88358870 9.80554300 9.25032810 14.75140020 11.30427680 4.77808095 13.76234610 11.59195820 6.10353225 19.21542180 12.81764460 8.34826995 20.44899000 12.46358960 7.09077315 18.39432750 12.50004460 4.58506500 16.63709730 11.55189500 8.63409495 16.26821820 10.74424740 7.09603635 16.09002300 12.56084140 7.21766550 17.78712960 16.53523600 6.81618615 17.87463300 15.63883780 8.35163970 16.84384530 15.04954400 7.03476510 19.35186390 15.04810220 4.35414105 20.67575730 16.06085800 7.50014925 19.37770050 8.35450020 5.03600010 20.22042390 8.04701840 7.31744400 15.83717670 5.79056600 5.93247720 16.84346910 7.28767620 4.24760640 15.81542400 8.33095900 8.48930550 16.41709380 5.94791960 8.54136060 18.17776710 8.68870340 9.89456280 18.80486790 7.13805260 9.86907960 18.86893830 5.39348660 4.20347220 18.41436060 4.40791540 5.47756440 -------------------------------------------------------------------------------------------------------- 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 563018. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. 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 2389 Maximum index for augmentation-charges 1435 (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) : 0.1447179E+04 (-0.4422563E+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 = 14821.92738925 -Hartree energ DENC = -20340.41551100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.05916264 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03291655 eigenvalues EBANDS = -1104.27535904 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.17855058 eV energy without entropy = 1447.14563403 energy(sigma->0) = 1447.16757840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1216747E+04 (-0.1140643E+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 = 14821.92738925 -Hartree energ DENC = -20340.41551100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.05916264 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05995008 eigenvalues EBANDS = -2321.04964345 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.43129969 eV energy without entropy = 230.37134962 energy(sigma->0) = 230.41131634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5952668E+03 (-0.5919873E+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 = 14821.92738925 -Hartree energ DENC = -20340.41551100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.05916264 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02290315 eigenvalues EBANDS = -2916.27937577 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.83547955 eV energy without entropy = -364.85838270 energy(sigma->0) = -364.84311393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6778195E+02 (-0.6754737E+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 = 14821.92738925 -Hartree energ DENC = -20340.41551100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.05916264 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03490745 eigenvalues EBANDS = -2984.07332797 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.61742745 eV energy without entropy = -432.65233490 energy(sigma->0) = -432.62906327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1541716E+01 (-0.1538935E+01) number of electron 183.9999949 magnetization augmentation part 8.2644763 magnetization Broyden mixing: rms(total) = 0.42623E+01 rms(broyden)= 0.42599E+01 rms(prec ) = 0.44223E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14821.92738925 -Hartree energ DENC = -20340.41551100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.05916264 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03550450 eigenvalues EBANDS = -2985.61564117 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.15914361 eV energy without entropy = -434.19464810 energy(sigma->0) = -434.17097844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4572369E+02 (-0.1493124E+02) number of electron 183.9999955 magnetization augmentation part 6.3573399 magnetization Broyden mixing: rms(total) = 0.20790E+01 rms(broyden)= 0.20782E+01 rms(prec ) = 0.21169E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1479 1.1479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14821.92738925 -Hartree energ DENC = -20768.65980693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.28310041 PAW double counting = 10135.30549356 -9989.80707801 entropy T*S EENTRO = 0.02766679 eigenvalues EBANDS = -2531.75392357 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.43545290 eV energy without entropy = -388.46311969 energy(sigma->0) = -388.44467516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3441501E+01 (-0.1261283E+01) number of electron 183.9999957 magnetization augmentation part 6.0779134 magnetization Broyden mixing: rms(total) = 0.10415E+01 rms(broyden)= 0.10413E+01 rms(prec ) = 0.10668E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2892 1.2892 1.2892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14821.92738925 -Hartree energ DENC = -20909.61791803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.34944649 PAW double counting = 15021.49986539 -14876.69795449 entropy T*S EENTRO = 0.03034549 eigenvalues EBANDS = -2394.72683192 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.99395223 eV energy without entropy = -385.02429772 energy(sigma->0) = -385.00406739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1442461E+01 (-0.2705152E+00) number of electron 183.9999956 magnetization augmentation part 6.1694505 magnetization Broyden mixing: rms(total) = 0.42788E+00 rms(broyden)= 0.42783E+00 rms(prec ) = 0.44653E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4700 2.2687 1.0707 1.0707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14821.92738925 -Hartree energ DENC = -20984.00649709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.37957843 PAW double counting = 17284.81031886 -17140.22416387 entropy T*S EENTRO = 0.01188268 eigenvalues EBANDS = -2322.69170489 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.55149103 eV energy without entropy = -383.56337370 energy(sigma->0) = -383.55545192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5668993E+00 (-0.6243614E-01) number of electron 183.9999956 magnetization augmentation part 6.1442495 magnetization Broyden mixing: rms(total) = 0.98942E-01 rms(broyden)= 0.98882E-01 rms(prec ) = 0.12016E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3897 2.2733 1.0330 1.0330 1.2193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14821.92738925 -Hartree energ DENC = -21066.53687915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.47075609 PAW double counting = 18965.72717469 -18821.43255394 entropy T*S EENTRO = 0.02242750 eigenvalues EBANDS = -2243.40461178 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98459175 eV energy without entropy = -383.00701926 energy(sigma->0) = -382.99206759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6858105E-01 (-0.1882961E-01) number of electron 183.9999956 magnetization augmentation part 6.1306110 magnetization Broyden mixing: rms(total) = 0.83998E-01 rms(broyden)= 0.83898E-01 rms(prec ) = 0.99666E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2542 2.2906 1.2157 0.9038 0.9304 0.9304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14821.92738925 -Hartree energ DENC = -21090.25246723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.07064966 PAW double counting = 19032.22496549 -18887.88977119 entropy T*S EENTRO = 0.03367351 eigenvalues EBANDS = -2220.27215579 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91601070 eV energy without entropy = -382.94968421 energy(sigma->0) = -382.92723521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1055940E-01 (-0.1739779E-01) number of electron 183.9999956 magnetization augmentation part 6.1293509 magnetization Broyden mixing: rms(total) = 0.67435E-01 rms(broyden)= 0.67305E-01 rms(prec ) = 0.84961E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2607 2.0661 1.9144 1.1141 1.1141 0.7904 0.5653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14821.92738925 -Hartree energ DENC = -21098.40835512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22080874 PAW double counting = 19046.56343430 -18902.19984637 entropy T*S EENTRO = 0.03053573 eigenvalues EBANDS = -2212.28112344 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90545131 eV energy without entropy = -382.93598704 energy(sigma->0) = -382.91562988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.3628467E-01 (-0.6123163E-02) number of electron 183.9999956 magnetization augmentation part 6.1303872 magnetization Broyden mixing: rms(total) = 0.37539E-01 rms(broyden)= 0.37406E-01 rms(prec ) = 0.52266E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3367 2.4455 2.4455 1.0461 1.0461 0.9780 0.9780 0.4179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14821.92738925 -Hartree energ DENC = -21117.57233750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51398636 PAW double counting = 19029.00132355 -18884.57136008 entropy T*S EENTRO = 0.04056861 eigenvalues EBANDS = -2193.45044242 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86916664 eV energy without entropy = -382.90973525 energy(sigma->0) = -382.88268951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1637130E-01 (-0.2317370E-02) number of electron 183.9999956 magnetization augmentation part 6.1275432 magnetization Broyden mixing: rms(total) = 0.33516E-01 rms(broyden)= 0.33491E-01 rms(prec ) = 0.43038E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3333 2.6179 2.6179 1.0463 1.0463 1.0611 1.0611 0.7294 0.4860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14821.92738925 -Hartree energ DENC = -21138.51799307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.86791914 PAW double counting = 19027.09710076 -18882.62780605 entropy T*S EENTRO = 0.04586148 eigenvalues EBANDS = -2172.88697244 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.85279534 eV energy without entropy = -382.89865682 energy(sigma->0) = -382.86808250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1284086E-02 (-0.2017744E-02) number of electron 183.9999956 magnetization augmentation part 6.1243713 magnetization Broyden mixing: rms(total) = 0.20337E-01 rms(broyden)= 0.20244E-01 rms(prec ) = 0.27888E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3274 2.8954 2.6222 1.0456 1.0456 1.0871 1.0871 0.8837 0.7967 0.4837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14821.92738925 -Hartree energ DENC = -21149.56718764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00101033 PAW double counting = 19010.84723691 -18866.36579045 entropy T*S EENTRO = 0.04416535 eigenvalues EBANDS = -2161.98260877 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.85407943 eV energy without entropy = -382.89824478 energy(sigma->0) = -382.86880121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5825954E-02 (-0.6856391E-03) number of electron 183.9999956 magnetization augmentation part 6.1245235 magnetization Broyden mixing: rms(total) = 0.17635E-01 rms(broyden)= 0.17599E-01 rms(prec ) = 0.23522E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3599 3.0612 2.6439 1.3305 1.3305 1.0405 1.0405 1.0291 1.0291 0.5517 0.5424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14821.92738925 -Hartree energ DENC = -21157.49531095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06926994 PAW double counting = 18995.03955749 -18850.54640049 entropy T*S EENTRO = 0.04438537 eigenvalues EBANDS = -2154.14050159 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.85990538 eV energy without entropy = -382.90429075 energy(sigma->0) = -382.87470050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1051692E-01 (-0.5819112E-03) number of electron 183.9999956 magnetization augmentation part 6.1230855 magnetization Broyden mixing: rms(total) = 0.14975E-01 rms(broyden)= 0.14929E-01 rms(prec ) = 0.19013E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3908 3.9724 2.5038 1.8603 0.9427 0.9427 1.1222 1.0179 1.0179 0.9443 0.4876 0.4876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14821.92738925 -Hartree energ DENC = -21165.45849323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12628638 PAW double counting = 18982.86114701 -18838.36562792 entropy T*S EENTRO = 0.04290829 eigenvalues EBANDS = -2146.24573768 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87042231 eV energy without entropy = -382.91333060 energy(sigma->0) = -382.88472507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4892991E-02 (-0.2481075E-03) number of electron 183.9999956 magnetization augmentation part 6.1231624 magnetization Broyden mixing: rms(total) = 0.13460E-01 rms(broyden)= 0.13435E-01 rms(prec ) = 0.15850E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3400 3.9965 2.4913 1.6894 1.2918 1.0780 1.0768 1.0768 0.9147 0.9147 0.6455 0.4897 0.4152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14821.92738925 -Hartree energ DENC = -21172.02964774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18153819 PAW double counting = 18974.30545368 -18829.80667721 entropy T*S EENTRO = 0.04230489 eigenvalues EBANDS = -2139.73738195 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87531530 eV energy without entropy = -382.91762019 energy(sigma->0) = -382.88941693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5096547E-02 (-0.1623003E-03) number of electron 183.9999956 magnetization augmentation part 6.1235888 magnetization Broyden mixing: rms(total) = 0.66680E-02 rms(broyden)= 0.66363E-02 rms(prec ) = 0.89799E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4127 4.7625 2.2967 2.2967 1.3497 1.2051 1.2051 0.9253 0.9253 0.9141 0.9141 0.4951 0.4951 0.5807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14821.92738925 -Hartree energ DENC = -21173.62711664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18225914 PAW double counting = 18976.02434334 -18831.52522904 entropy T*S EENTRO = 0.04253976 eigenvalues EBANDS = -2138.14630325 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88041184 eV energy without entropy = -382.92295161 energy(sigma->0) = -382.89459177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1014401E-01 (-0.1070378E-03) number of electron 183.9999956 magnetization augmentation part 6.1231688 magnetization Broyden mixing: rms(total) = 0.54239E-02 rms(broyden)= 0.54148E-02 rms(prec ) = 0.66933E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5135 5.9796 2.7841 2.3800 1.6111 1.1520 1.1520 0.9938 0.9938 0.9118 0.9118 0.6830 0.6830 0.4768 0.4768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14821.92738925 -Hartree energ DENC = -21178.38589617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20036911 PAW double counting = 18978.98285261 -18834.48339136 entropy T*S EENTRO = 0.04206219 eigenvalues EBANDS = -2133.41564708 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89055585 eV energy without entropy = -382.93261804 energy(sigma->0) = -382.90457658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5274656E-02 (-0.4749614E-04) number of electron 183.9999956 magnetization augmentation part 6.1231482 magnetization Broyden mixing: rms(total) = 0.43021E-02 rms(broyden)= 0.42964E-02 rms(prec ) = 0.49789E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5345 6.4279 2.8977 2.4389 1.7583 1.0863 1.0863 1.1530 1.1530 0.9676 0.9676 0.7633 0.7633 0.6006 0.4768 0.4768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14821.92738925 -Hartree energ DENC = -21180.23434684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19762783 PAW double counting = 18977.40337778 -18832.90267957 entropy T*S EENTRO = 0.04152247 eigenvalues EBANDS = -2131.57042703 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89583051 eV energy without entropy = -382.93735297 energy(sigma->0) = -382.90967133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4041838E-02 (-0.2534340E-04) number of electron 183.9999956 magnetization augmentation part 6.1231687 magnetization Broyden mixing: rms(total) = 0.18871E-02 rms(broyden)= 0.18823E-02 rms(prec ) = 0.24623E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5930 6.9554 3.3474 2.3368 1.9990 1.2198 1.2198 1.0951 1.0951 1.1080 1.1080 0.7750 0.7750 0.8607 0.6394 0.4764 0.4764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14821.92738925 -Hartree energ DENC = -21180.82223246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19353306 PAW double counting = 18980.36790734 -18835.86690794 entropy T*S EENTRO = 0.04121400 eigenvalues EBANDS = -2130.98248119 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89987235 eV energy without entropy = -382.94108635 energy(sigma->0) = -382.91361035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3319962E-02 (-0.1654509E-04) number of electron 183.9999956 magnetization augmentation part 6.1229990 magnetization Broyden mixing: rms(total) = 0.15399E-02 rms(broyden)= 0.15369E-02 rms(prec ) = 0.18742E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6551 7.5517 3.7644 2.4239 2.4239 1.5028 1.2980 1.0122 1.0122 1.0747 1.0747 1.0072 0.7946 0.7946 0.8092 0.6397 0.4766 0.4766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14821.92738925 -Hartree energ DENC = -21181.29041607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18913620 PAW double counting = 18982.74455604 -18838.24375516 entropy T*S EENTRO = 0.04099907 eigenvalues EBANDS = -2130.51280725 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90319231 eV energy without entropy = -382.94419138 energy(sigma->0) = -382.91685867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1851036E-02 (-0.9965046E-05) number of electron 183.9999956 magnetization augmentation part 6.1230439 magnetization Broyden mixing: rms(total) = 0.97222E-03 rms(broyden)= 0.97134E-03 rms(prec ) = 0.11783E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7086 7.8867 4.4953 2.5345 2.5345 1.5176 1.5176 1.0324 1.0324 1.1745 1.0705 1.0705 0.7978 0.7978 0.8530 0.8530 0.6341 0.4766 0.4766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14821.92738925 -Hartree energ DENC = -21181.45424361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18476282 PAW double counting = 18982.77590700 -18838.27442234 entropy T*S EENTRO = 0.04078445 eigenvalues EBANDS = -2130.34692651 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90504334 eV energy without entropy = -382.94582779 energy(sigma->0) = -382.91863816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8800959E-03 (-0.4789313E-05) number of electron 183.9999956 magnetization augmentation part 6.1230247 magnetization Broyden mixing: rms(total) = 0.63931E-03 rms(broyden)= 0.63835E-03 rms(prec ) = 0.75789E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6865 8.1045 4.5653 2.5609 2.5609 1.6553 1.6553 1.1240 1.1240 1.0325 1.0325 1.0360 0.8791 0.8791 0.8015 0.8015 0.4766 0.4766 0.6390 0.6390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14821.92738925 -Hartree energ DENC = -21181.51971510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18312280 PAW double counting = 18982.74531034 -18838.24393487 entropy T*S EENTRO = 0.04070055 eigenvalues EBANDS = -2130.28050201 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90592344 eV energy without entropy = -382.94662399 energy(sigma->0) = -382.91949029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2390682E-03 (-0.5574495E-06) number of electron 183.9999956 magnetization augmentation part 6.1230148 magnetization Broyden mixing: rms(total) = 0.51523E-03 rms(broyden)= 0.51511E-03 rms(prec ) = 0.61807E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7526 8.4172 5.1479 2.6022 2.6022 1.9938 1.9938 1.0970 1.0970 0.9938 0.9938 1.0615 1.0615 0.7850 0.7850 1.0172 0.9499 0.8625 0.6371 0.4766 0.4766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14821.92738925 -Hartree energ DENC = -21181.54786057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18288028 PAW double counting = 18982.25574456 -18837.75448752 entropy T*S EENTRO = 0.04066848 eigenvalues EBANDS = -2130.25220257 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90616251 eV energy without entropy = -382.94683099 energy(sigma->0) = -382.91971867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3085103E-03 (-0.1472749E-05) number of electron 183.9999956 magnetization augmentation part 6.1229916 magnetization Broyden mixing: rms(total) = 0.46318E-03 rms(broyden)= 0.46198E-03 rms(prec ) = 0.52949E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7334 8.5150 5.3808 2.7079 2.3895 1.9478 1.8378 1.3187 1.3187 1.0081 1.0081 1.0164 1.0164 1.0933 1.0933 0.7942 0.7942 0.7863 0.7863 0.6357 0.4766 0.4766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14821.92738925 -Hartree energ DENC = -21181.57634985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18303562 PAW double counting = 18982.23518058 -18837.73418316 entropy T*S EENTRO = 0.04064034 eigenvalues EBANDS = -2130.22388940 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90647102 eV energy without entropy = -382.94711135 energy(sigma->0) = -382.92001780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.7490681E-04 (-0.4175336E-06) number of electron 183.9999956 magnetization augmentation part 6.1229757 magnetization Broyden mixing: rms(total) = 0.20574E-03 rms(broyden)= 0.20509E-03 rms(prec ) = 0.25660E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7501 8.5390 5.7951 3.0060 2.4089 2.0150 2.0150 1.4081 1.1906 1.1906 0.9809 0.9809 1.1504 1.0819 1.0819 0.7938 0.7938 0.8455 0.8455 0.7903 0.6358 0.4766 0.4766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14821.92738925 -Hartree energ DENC = -21181.58112640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18308936 PAW double counting = 18982.35249645 -18837.85155006 entropy T*S EENTRO = 0.04060156 eigenvalues EBANDS = -2130.21915168 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90654593 eV energy without entropy = -382.94714748 energy(sigma->0) = -382.92007978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.7969970E-04 (-0.3407671E-06) number of electron 183.9999956 magnetization augmentation part 6.1229740 magnetization Broyden mixing: rms(total) = 0.21483E-03 rms(broyden)= 0.21462E-03 rms(prec ) = 0.24704E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7755 8.7138 6.1104 3.3196 2.5186 2.0269 2.0269 1.4790 1.4790 1.1786 1.1786 1.0145 1.0145 1.0477 1.0477 0.7956 0.7956 1.0258 0.4766 0.4766 0.8648 0.8648 0.6361 0.7447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14821.92738925 -Hartree energ DENC = -21181.58384992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18295115 PAW double counting = 18982.26280524 -18837.76180359 entropy T*S EENTRO = 0.04057641 eigenvalues EBANDS = -2130.21639977 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90662562 eV energy without entropy = -382.94720204 energy(sigma->0) = -382.92015110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3091454E-04 (-0.1803930E-06) number of electron 183.9999956 magnetization augmentation part 6.1229777 magnetization Broyden mixing: rms(total) = 0.11914E-03 rms(broyden)= 0.11895E-03 rms(prec ) = 0.14328E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7776 8.8636 6.2322 3.6085 2.4777 1.8980 1.8980 1.7233 1.7233 1.3353 1.3353 1.0005 1.0005 1.0504 1.0504 0.7964 0.7964 0.9747 0.8889 0.8889 0.8651 0.4766 0.4766 0.6376 0.6653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14821.92738925 -Hartree energ DENC = -21181.58975115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18280954 PAW double counting = 18982.10094660 -18837.59986349 entropy T*S EENTRO = 0.04056151 eigenvalues EBANDS = -2130.21045439 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90665654 eV energy without entropy = -382.94721805 energy(sigma->0) = -382.92017704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2055127E-04 (-0.1130730E-06) number of electron 183.9999956 magnetization augmentation part 6.1229808 magnetization Broyden mixing: rms(total) = 0.10598E-03 rms(broyden)= 0.10556E-03 rms(prec ) = 0.12357E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8332 8.9899 6.7454 4.1155 2.5855 2.5855 1.9466 1.5721 1.5721 1.5960 1.2508 1.2508 1.0023 1.0023 1.0335 1.0335 0.7966 0.7966 0.9528 0.9528 0.4766 0.4766 0.9183 0.8272 0.6368 0.7136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14821.92738925 -Hartree energ DENC = -21181.59555319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18285302 PAW double counting = 18982.00089090 -18837.49975871 entropy T*S EENTRO = 0.04054621 eigenvalues EBANDS = -2130.20475016 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90667709 eV energy without entropy = -382.94722330 energy(sigma->0) = -382.92019249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1456200E-04 (-0.8326545E-07) number of electron 183.9999956 magnetization augmentation part 6.1229844 magnetization Broyden mixing: rms(total) = 0.50597E-04 rms(broyden)= 0.50511E-04 rms(prec ) = 0.60162E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8322 9.1836 6.8923 4.3884 2.5975 2.5975 1.8060 1.8060 1.6539 1.6539 1.2691 1.2691 0.9961 0.9961 1.0785 1.0785 1.0568 0.7970 0.7970 0.8873 0.8873 0.4766 0.4766 0.8869 0.7775 0.6365 0.6926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14821.92738925 -Hartree energ DENC = -21181.60117640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18295872 PAW double counting = 18982.06092192 -18837.55981583 entropy T*S EENTRO = 0.04053895 eigenvalues EBANDS = -2130.19921386 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90669165 eV energy without entropy = -382.94723060 energy(sigma->0) = -382.92020464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4054980E-05 (-0.2913520E-07) number of electron 183.9999956 magnetization augmentation part 6.1229844 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14821.92738925 -Hartree energ DENC = -21181.60245418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18299296 PAW double counting = 18982.07459414 -18837.57351119 entropy T*S EENTRO = 0.04053796 eigenvalues EBANDS = -2130.19795024 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90669571 eV energy without entropy = -382.94723367 energy(sigma->0) = -382.92020836 -------------------------------------------------------------------------------------------------------- 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 -57.4979 2 -57.3467 3 -57.9268 4 -57.6425 5 -57.5335 6 -58.0683 7 -92.9577 8 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-23.9403 2.00000 7 -23.7104 2.00000 8 -23.4097 2.00000 9 -20.7367 2.00000 10 -20.4824 2.00000 11 -20.4304 2.00000 12 -20.1708 2.00000 13 -19.6330 2.00000 14 -19.3495 2.00000 15 -17.3839 2.00000 16 -17.1757 2.00000 17 -16.9004 2.00000 18 -16.6406 2.00000 19 -16.4267 2.00000 20 -16.2097 2.00000 21 -13.7714 2.00000 22 -13.5296 2.00000 23 -13.4447 2.00000 24 -13.1268 2.00000 25 -12.8834 2.00000 26 -12.7299 2.00000 27 -12.5721 2.00000 28 -12.4584 2.00000 29 -12.2967 2.00000 30 -11.9821 2.00000 31 -11.7792 2.00000 32 -11.6514 2.00000 33 -11.4527 2.00000 34 -11.4265 2.00000 35 -11.3501 2.00000 36 -10.7014 2.00000 37 -10.6405 2.00000 38 -10.4207 2.00000 39 -10.3553 2.00000 40 -10.1216 2.00000 41 -10.0593 2.00000 42 -9.8882 2.00000 43 -9.8775 2.00000 44 -9.7655 2.00000 45 -9.7390 2.00000 46 -9.6634 2.00000 47 -9.5644 2.00000 48 -9.5218 2.00000 49 -9.4908 2.00000 50 -9.3402 2.00000 51 -9.3260 2.00000 52 -9.1360 2.00000 53 -9.0906 2.00000 54 -9.0252 2.00000 55 -8.9601 2.00000 56 -8.8961 2.00000 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-.194E+01 0.543E+01 -.432E+01 -.186E-04 0.758E-04 0.313E-04 ----------------------------------------------------------------------------------------------- 0.307E+02 -.499E+02 -.345E+02 -.206E-12 -.668E-12 -.171E-12 -.307E+02 0.499E+02 0.345E+02 0.130E-02 0.151E-03 0.103E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49635 10.53302 4.91986 -0.025185 -0.017468 -0.006776 8.05878 7.92571 4.20052 -0.025635 -0.019587 0.000100 4.14899 9.10598 3.44136 -0.004404 0.000740 -0.011529 19.42261 12.81420 7.26309 0.249172 0.056639 0.087590 16.68054 11.68120 7.54200 -0.740628 -0.550101 -0.514125 17.81173 15.52483 7.25667 0.025700 -0.039252 -0.021197 8.10909 9.78954 4.29547 0.110880 0.026712 0.050196 5.09664 10.69860 3.70785 0.034611 -0.027962 0.059267 10.84537 10.78635 5.43469 -0.180213 -0.048268 -0.139794 13.40107 9.43669 5.30162 0.427365 0.696712 0.471101 11.27481 8.42393 7.32305 -0.071485 -0.065276 -0.225965 18.26117 11.54184 6.61952 -0.118536 0.080754 -0.311729 19.25667 14.53004 6.58113 0.052379 0.056724 -0.002030 19.04587 8.44588 6.50036 0.013439 -0.067502 -0.361188 17.09213 6.42782 5.44341 -0.105523 -0.217181 -0.422276 16.93305 7.34611 8.37610 -0.345482 -0.302698 -0.787790 8.48390 10.42418 2.81580 -0.030602 0.026359 -0.039798 9.29885 10.22046 5.35996 -0.239541 -0.010599 0.020234 5.83283 11.23484 2.30296 -0.056367 0.018936 -0.064484 4.03312 11.90779 4.12785 -0.130860 0.080324 0.034405 17.98341 11.69827 4.98078 0.132203 0.067672 0.292865 18.77827 10.01163 6.90527 0.172147 -0.040346 0.108971 19.13942 14.29366 4.92572 0.002721 0.030023 0.045622 20.66871 15.37521 6.81955 0.068330 0.062157 -0.115256 11.84471 9.49265 6.05353 -0.180457 -0.154915 -0.046885 10.40352 9.18546 8.60260 0.076417 -0.010861 -0.021164 13.74477 11.17247 5.16606 2.477159 -0.501522 -0.277954 17.67234 7.40745 6.75522 0.110667 0.357378 0.747771 17.99798 7.71935 9.64757 0.468810 0.092808 0.416036 18.12971 5.16484 4.86253 -0.129060 0.160587 0.067988 6.15026 9.96174 5.79796 -0.004635 0.006094 0.017018 6.73823 11.54957 5.27873 -0.013167 -0.010677 -0.004981 7.72933 10.85685 2.36292 0.022982 -0.030507 0.020961 7.90085 7.46061 5.18408 -0.008447 0.005192 0.037183 9.00821 7.54056 3.79944 0.008832 0.014107 -0.014061 7.25419 7.58982 3.52904 -0.004390 -0.022748 -0.016420 3.35253 9.23577 2.69233 0.003735 -0.015935 -0.003083 3.68139 8.75827 4.37675 0.006191 0.005901 -0.015045 4.81586 8.30458 3.08990 -0.007291 -0.007329 -0.010254 5.27022 11.68431 1.65158 0.025157 -0.010194 0.013788 3.17960 11.65990 4.51635 0.059341 -0.004655 -0.026539 11.33730 11.17757 4.09298 -0.163087 -0.006591 -0.077675 10.83037 11.95420 6.36162 0.016713 0.013592 0.032951 14.25309 8.53854 6.18190 -0.067669 0.220659 -0.228729 13.54697 8.98701 3.90023 -0.196255 -0.289198 -0.224909 10.33609 7.43542 6.71312 -0.002036 -0.029703 0.110389 12.47627 7.74976 7.89228 -0.017596 0.019362 0.022679 9.46128 9.52219 8.42418 -0.071934 0.009023 -0.009369 10.88359 9.80554 9.25033 0.021259 0.010509 0.030182 14.75140 11.30428 4.77808 -1.878625 0.030489 0.543752 13.76235 11.59196 6.10353 0.075850 0.089225 -0.048883 19.21542 12.81764 8.34827 0.258397 0.079959 -0.016535 20.44899 12.46359 7.09077 0.237255 0.150391 0.093080 18.39433 12.50004 4.58506 -0.136211 -0.106992 0.136809 16.63710 11.55190 8.63409 0.258849 0.130181 -0.142663 16.26822 10.74425 7.09604 -0.716136 0.415887 0.309507 16.09002 12.56084 7.21767 -0.001160 -0.353353 0.156188 17.78713 16.53524 6.81619 0.026249 -0.041597 0.005417 17.87463 15.63884 8.35164 0.023467 -0.011339 -0.036948 16.84385 15.04954 7.03477 0.040136 -0.026461 -0.014072 19.35186 15.04810 4.35414 -0.001141 0.013929 -0.024352 20.67576 16.06086 7.50015 0.010666 0.125136 0.090032 19.37770 8.35450 5.03600 0.004087 -0.038083 0.146633 20.22042 8.04702 7.31744 0.054981 -0.116740 0.053080 15.83718 5.79057 5.93248 -0.007642 -0.013458 0.021248 16.84347 7.28768 4.24761 0.009478 -0.031093 0.040511 15.81542 8.33096 8.48931 0.053255 -0.014805 -0.025347 16.41709 5.94792 8.54136 0.059280 0.123585 0.015516 18.17777 8.68870 9.89456 -0.010339 0.014156 0.035328 18.80487 7.13805 9.86908 -0.073926 0.034208 -0.023485 18.86894 5.39349 4.20347 0.037479 -0.001364 -0.027569 18.41436 4.40792 5.47756 0.030023 -0.069750 0.026461 ----------------------------------------------------------------------------------- total drift: -0.011800 -0.018572 0.003489 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.9066957077 eV energy without entropy= -382.9472336689 energy(sigma->0) = -382.92020836 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.494 0.013 2.179 2 0.672 1.506 0.017 2.195 3 0.672 1.504 0.017 2.193 4 0.674 1.510 0.014 2.198 5 0.672 1.508 0.017 2.197 6 0.671 1.501 0.017 2.188 7 0.667 0.961 0.334 1.963 8 0.673 0.961 0.320 1.954 9 0.680 0.965 0.269 1.914 10 0.684 0.978 0.228 1.889 11 0.679 0.981 0.235 1.895 12 0.669 0.980 0.349 1.998 13 0.672 0.960 0.319 1.951 14 0.673 0.965 0.276 1.913 15 0.679 0.984 0.239 1.902 16 0.680 0.979 0.236 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.972 0.005 4.214 19 1.242 2.953 0.010 4.204 20 1.244 2.946 0.010 4.201 21 1.244 2.940 0.010 4.194 22 1.233 2.985 0.004 4.223 23 1.242 2.951 0.010 4.204 24 1.245 2.948 0.011 4.203 25 0.974 2.202 0.006 3.182 26 0.964 2.233 0.014 3.212 27 0.988 2.150 0.015 3.152 28 0.975 2.192 0.006 3.172 29 0.962 2.247 0.014 3.223 30 0.965 2.231 0.014 3.209 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 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 0.163 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.149 0.001 0.000 0.149 45 0.153 0.001 0.000 0.153 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.146 0.003 0.000 0.149 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.162 54 0.147 0.006 0.000 0.153 55 0.161 0.002 0.000 0.163 56 0.159 0.002 0.000 0.161 57 0.160 0.002 0.000 0.162 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.156 0.006 0.000 0.162 63 0.151 0.001 0.000 0.151 64 0.153 0.001 0.000 0.154 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.151 0.001 0.000 0.152 68 0.151 0.001 0.000 0.151 69 0.161 0.004 0.000 0.165 70 0.160 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.12 55.74 3.05 91.90 total amount of memory used by VASP MPI-rank0 563018. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. 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): 697.602 User time (sec): 627.470 System time (sec): 70.132 Elapsed time (sec): 700.442 Maximum memory used (kb): 1305156. Average memory used (kb): N/A Minor page faults: 349594 Major page faults: 0 Voluntary context switches: 12767