vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 05:51:17 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.226 0.525 0.344- 31 1.10 32 1.11 8 1.85 7 1.88 2 0.278 0.395 0.295- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.148 0.454 0.245- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.647 0.645 0.469- 53 1.10 52 1.12 12 1.77 13 1.87 5 0.560 0.588 0.513- 55 1.14 57 1.17 56 1.26 12 1.88 6 0.584 0.777 0.468- 59 1.10 60 1.10 58 1.11 13 1.90 7 0.279 0.488 0.302- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.179 0.533 0.263- 20 1.66 19 1.68 1 1.85 3 1.87 9 0.369 0.537 0.376- 42 1.48 43 1.51 18 1.64 25 1.75 10 0.448 0.464 0.352- 45 1.47 44 1.56 25 1.71 27 2.00 11 0.384 0.418 0.504- 46 1.50 47 1.51 26 1.72 25 1.75 12 0.609 0.582 0.434- 22 1.64 21 1.69 4 1.77 5 1.88 13 0.634 0.730 0.423- 24 1.66 23 1.68 4 1.87 6 1.90 14 0.626 0.423 0.418- 64 1.49 63 1.51 22 1.64 28 1.74 15 0.560 0.323 0.347- 65 1.49 66 1.50 30 1.73 28 1.75 16 0.556 0.368 0.544- 67 1.49 68 1.50 29 1.71 28 1.77 17 0.292 0.520 0.204- 33 0.98 7 1.65 18 0.317 0.511 0.375- 9 1.64 7 1.65 19 0.204 0.560 0.169- 40 0.97 8 1.68 20 0.144 0.594 0.290- 41 0.97 8 1.66 21 0.589 0.588 0.328- 54 0.99 12 1.69 22 0.620 0.502 0.444- 14 1.64 12 1.64 23 0.628 0.717 0.313- 61 0.97 13 1.68 24 0.681 0.774 0.437- 62 0.97 13 1.66 25 0.401 0.469 0.415- 10 1.71 11 1.75 9 1.75 26 0.356 0.457 0.590- 48 1.02 49 1.02 11 1.72 27 0.445 0.562 0.326- 51 1.10 50 1.24 10 2.00 28 0.580 0.372 0.436- 14 1.74 15 1.75 16 1.77 29 0.592 0.387 0.628- 69 1.02 70 1.02 16 1.71 30 0.595 0.260 0.309- 71 1.02 72 1.02 15 1.73 31 0.215 0.496 0.402- 1 1.10 32 0.234 0.576 0.368- 1 1.11 33 0.267 0.541 0.173- 17 0.98 34 0.273 0.371 0.361- 2 1.10 35 0.310 0.375 0.269- 2 1.10 36 0.251 0.378 0.251- 2 1.10 37 0.121 0.460 0.195- 3 1.10 38 0.132 0.436 0.307- 3 1.10 39 0.170 0.414 0.222- 3 1.10 40 0.185 0.583 0.126- 19 0.97 41 0.116 0.581 0.317- 20 0.97 42 0.385 0.556 0.286- 9 1.48 43 0.371 0.596 0.439- 9 1.51 44 0.483 0.435 0.419- 10 1.56 45 0.458 0.434 0.265- 10 1.47 46 0.353 0.367 0.465- 11 1.50 47 0.425 0.385 0.542- 11 1.51 48 0.325 0.474 0.578- 26 1.02 49 0.372 0.488 0.633- 26 1.02 50 0.487 0.564 0.320- 27 1.24 51 0.429 0.586 0.383- 27 1.10 52 0.634 0.643 0.539- 4 1.12 53 0.682 0.631 0.460- 4 1.10 54 0.601 0.625 0.292- 21 0.99 55 0.558 0.590 0.588- 5 1.14 56 0.561 0.528 0.490- 5 1.26 57 0.533 0.621 0.476- 5 1.17 58 0.584 0.828 0.439- 6 1.11 59 0.586 0.783 0.541- 6 1.10 60 0.552 0.754 0.453- 6 1.10 61 0.635 0.754 0.274- 23 0.97 62 0.680 0.806 0.485- 24 0.97 63 0.636 0.419 0.319- 14 1.51 64 0.665 0.403 0.473- 14 1.49 65 0.518 0.291 0.380- 15 1.49 66 0.552 0.366 0.268- 15 1.50 67 0.519 0.418 0.556- 16 1.49 68 0.538 0.299 0.554- 16 1.50 69 0.597 0.436 0.645- 29 1.02 70 0.619 0.358 0.644- 29 1.02 71 0.619 0.271 0.265- 30 1.02 72 0.604 0.222 0.350- 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) 0.225804690 0.524960120 0.343552590 0.278165580 0.394610600 0.295386020 0.147953470 0.453616450 0.245059230 0.646652340 0.644826940 0.468968560 0.560159920 0.588321280 0.512648130 0.584466340 0.777266760 0.468396270 0.279250550 0.487795680 0.301630880 0.179394780 0.533374940 0.262837550 0.369229460 0.536813900 0.376305250 0.448031260 0.463805570 0.352335450 0.384071950 0.418058040 0.504170180 0.608616280 0.582381480 0.433796390 0.634217800 0.729726230 0.422594760 0.625884090 0.423413820 0.417567740 0.560291160 0.322702660 0.347345670 0.555736800 0.368231830 0.543706670 0.292358290 0.519906230 0.203501560 0.317324080 0.510525840 0.374853290 0.203965910 0.560172020 0.169060110 0.143957670 0.593998460 0.290429030 0.588598970 0.588370660 0.328485700 0.619757450 0.502249970 0.444171680 0.628050840 0.716923200 0.312864150 0.680542430 0.774068420 0.436987200 0.400665640 0.469077530 0.415438890 0.356161140 0.457192430 0.590016490 0.445232120 0.561604010 0.325520940 0.579610790 0.372399980 0.435641540 0.591576880 0.387025390 0.628455150 0.594918220 0.260123340 0.308905020 0.214576010 0.496270370 0.402190620 0.234184330 0.575646560 0.367707470 0.267127430 0.541112700 0.173104910 0.272938840 0.371468120 0.361038990 0.309848290 0.375441260 0.268693320 0.251412270 0.377674770 0.250638800 0.121407840 0.459947770 0.195070060 0.132378340 0.436131680 0.307374420 0.170235540 0.413597250 0.221623730 0.185213470 0.582542820 0.125558390 0.115646540 0.581374460 0.316584140 0.384768230 0.556021810 0.286213140 0.371022160 0.595723610 0.439318780 0.483093380 0.434741690 0.418544590 0.458228590 0.434121130 0.264731560 0.352867640 0.366957170 0.465209540 0.425257410 0.385348240 0.541696850 0.324745090 0.474459250 0.577968800 0.372425510 0.488472810 0.632809220 0.486520510 0.564151780 0.319621810 0.429017410 0.585631960 0.382894540 0.633949980 0.643019030 0.539106220 0.681732160 0.630509650 0.460468990 0.601004470 0.625334660 0.292147620 0.557883970 0.590300340 0.588486610 0.561413420 0.527721250 0.489545480 0.533061380 0.620779760 0.476305460 0.583567330 0.827906760 0.438846200 0.586314970 0.783486530 0.541309570 0.552083130 0.753846330 0.453205380 0.635143050 0.754215880 0.273814930 0.680003620 0.806489290 0.485144670 0.636472020 0.418708680 0.319486530 0.664982910 0.402876590 0.472517560 0.518351080 0.290801280 0.379809060 0.551786310 0.366112590 0.267923140 0.519490880 0.418292730 0.555741820 0.537737990 0.298891180 0.553833650 0.596716760 0.435781800 0.644558280 0.618626480 0.358410070 0.643877200 0.619479340 0.271335430 0.264788820 0.604314840 0.222102200 0.349665100 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) 0.22580469 0.52496012 0.34355259 0.27816558 0.39461060 0.29538602 0.14795347 0.45361645 0.24505923 0.64665234 0.64482694 0.46896856 0.56015992 0.58832128 0.51264813 0.58446634 0.77726676 0.46839627 0.27925055 0.48779568 0.30163088 0.17939478 0.53337494 0.26283755 0.36922946 0.53681390 0.37630525 0.44803126 0.46380557 0.35233545 0.38407195 0.41805804 0.50417018 0.60861628 0.58238148 0.43379639 0.63421780 0.72972623 0.42259476 0.62588409 0.42341382 0.41756774 0.56029116 0.32270266 0.34734567 0.55573680 0.36823183 0.54370667 0.29235829 0.51990623 0.20350156 0.31732408 0.51052584 0.37485329 0.20396591 0.56017202 0.16906011 0.14395767 0.59399846 0.29042903 0.58859897 0.58837066 0.32848570 0.61975745 0.50224997 0.44417168 0.62805084 0.71692320 0.31286415 0.68054243 0.77406842 0.43698720 0.40066564 0.46907753 0.41543889 0.35616114 0.45719243 0.59001649 0.44523212 0.56160401 0.32552094 0.57961079 0.37239998 0.43564154 0.59157688 0.38702539 0.62845515 0.59491822 0.26012334 0.30890502 0.21457601 0.49627037 0.40219062 0.23418433 0.57564656 0.36770747 0.26712743 0.54111270 0.17310491 0.27293884 0.37146812 0.36103899 0.30984829 0.37544126 0.26869332 0.25141227 0.37767477 0.25063880 0.12140784 0.45994777 0.19507006 0.13237834 0.43613168 0.30737442 0.17023554 0.41359725 0.22162373 0.18521347 0.58254282 0.12555839 0.11564654 0.58137446 0.31658414 0.38476823 0.55602181 0.28621314 0.37102216 0.59572361 0.43931878 0.48309338 0.43474169 0.41854459 0.45822859 0.43412113 0.26473156 0.35286764 0.36695717 0.46520954 0.42525741 0.38534824 0.54169685 0.32474509 0.47445925 0.57796880 0.37242551 0.48847281 0.63280922 0.48652051 0.56415178 0.31962181 0.42901741 0.58563196 0.38289454 0.63394998 0.64301903 0.53910622 0.68173216 0.63050965 0.46046899 0.60100447 0.62533466 0.29214762 0.55788397 0.59030034 0.58848661 0.56141342 0.52772125 0.48954548 0.53306138 0.62077976 0.47630546 0.58356733 0.82790676 0.43884620 0.58631497 0.78348653 0.54130957 0.55208313 0.75384633 0.45320538 0.63514305 0.75421588 0.27381493 0.68000362 0.80648929 0.48514467 0.63647202 0.41870868 0.31948653 0.66498291 0.40287659 0.47251756 0.51835108 0.29080128 0.37980906 0.55178631 0.36611259 0.26792314 0.51949088 0.41829273 0.55574182 0.53773799 0.29889118 0.55383365 0.59671676 0.43578180 0.64455828 0.61862648 0.35841007 0.64387720 0.61947934 0.27133543 0.26478882 0.60431484 0.22210220 0.34966510 position of ions in cartesian coordinates (Angst): 6.77414070 10.49920240 5.15328885 8.34496740 7.89221200 4.43079030 4.43860410 9.07232900 3.67588845 19.39957020 12.89653880 7.03452840 16.80479760 11.76642560 7.68972195 17.53399020 15.54533520 7.02594405 8.37751650 9.75591360 4.52446320 5.38184340 10.66749880 3.94256325 11.07688380 10.73627800 5.64457875 13.44093780 9.27611140 5.28503175 11.52215850 8.36116080 7.56255270 18.25848840 11.64762960 6.50694585 19.02653400 14.59452460 6.33892140 18.77652270 8.46827640 6.26351610 16.80873480 6.45405320 5.21018505 16.67210400 7.36463660 8.15560005 8.77074870 10.39812460 3.05252340 9.51972240 10.21051680 5.62279935 6.11897730 11.20344040 2.53590165 4.31873010 11.87996920 4.35643545 17.65796910 11.76741320 4.92728550 18.59272350 10.04499940 6.66257520 18.84152520 14.33846400 4.69296225 20.41627290 15.48136840 6.55480800 12.01996920 9.38155060 6.23158335 10.68483420 9.14384860 8.85024735 13.35696360 11.23208020 4.88281410 17.38832370 7.44799960 6.53462310 17.74730640 7.74050780 9.42682725 17.84754660 5.20246680 4.63357530 6.43728030 9.92540740 6.03285930 7.02552990 11.51293120 5.51561205 8.01382290 10.82225400 2.59657365 8.18816520 7.42936240 5.41558485 9.29544870 7.50882520 4.03039980 7.54236810 7.55349540 3.75958200 3.64223520 9.19895540 2.92605090 3.97135020 8.72263360 4.61061630 5.10706620 8.27194500 3.32435595 5.55640410 11.65085640 1.88337585 3.46939620 11.62748920 4.74876210 11.54304690 11.12043620 4.29319710 11.13066480 11.91447220 6.58978170 14.49280140 8.69483380 6.27816885 13.74685770 8.68242260 3.97097340 10.58602920 7.33914340 6.97814310 12.75772230 7.70696480 8.12545275 9.74235270 9.48918500 8.66953200 11.17276530 9.76945620 9.49213830 14.59561530 11.28303560 4.79432715 12.87052230 11.71263920 5.74341810 19.01849940 12.86038060 8.08659330 20.45196480 12.61019300 6.90703485 18.03013410 12.50669320 4.38221430 16.73651910 11.80600680 8.82729915 16.84240260 10.55442500 7.34318220 15.99184140 12.41559520 7.14458190 17.50701990 16.55813520 6.58269300 17.58944910 15.66973060 8.11964355 16.56249390 15.07692660 6.79808070 19.05429150 15.08431760 4.10722395 20.40010860 16.12978580 7.27717005 19.09416060 8.37417360 4.79229795 19.94948730 8.05753180 7.08776340 15.55053240 5.81602560 5.69713590 16.55358930 7.32225180 4.01884710 15.58472640 8.36585460 8.33612730 16.13213970 5.97782360 8.30750475 17.90150280 8.71563600 9.66837420 18.55879440 7.16820140 9.65815800 18.58438020 5.42670860 3.97183230 18.12944520 4.44204400 5.24497650 -------------------------------------------------------------------------------------------------------- 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 563004. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. 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 2383 Maximum index for augmentation-charges 1426 (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) : 0.1439031E+04 (-0.4417620E+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 = 15408.00964546 -Hartree energ DENC = -20940.35187836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.80884783 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00010086 eigenvalues EBANDS = -1098.28504998 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1439.03141626 eV energy without entropy = 1439.03151713 energy(sigma->0) = 1439.03144988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1206319E+04 (-0.1131262E+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 = 15408.00964546 -Hartree energ DENC = -20940.35187836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.80884783 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02349697 eigenvalues EBANDS = -2304.62778376 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 232.71228031 eV energy without entropy = 232.68878335 energy(sigma->0) = 232.70444799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.5932638E+03 (-0.5888881E+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 = 15408.00964546 -Hartree energ DENC = -20940.35187836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.80884783 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01161394 eigenvalues EBANDS = -2897.87969662 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.55151557 eV energy without entropy = -360.56312951 energy(sigma->0) = -360.55538689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6651614E+02 (-0.6621692E+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 = 15408.00964546 -Hartree energ DENC = -20940.35187836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.80884783 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2964.39581711 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.06765419 eV energy without entropy = -427.07925001 energy(sigma->0) = -427.07151947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1475137E+01 (-0.1471571E+01) number of electron 183.9999941 magnetization augmentation part 8.1949637 magnetization Broyden mixing: rms(total) = 0.42144E+01 rms(broyden)= 0.42119E+01 rms(prec ) = 0.43731E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.00964546 -Hartree energ DENC = -20940.35187836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.80884783 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2965.87095392 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.54279100 eV energy without entropy = -428.55438681 energy(sigma->0) = -428.54665627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.4454494E+02 (-0.1474256E+02) number of electron 183.9999951 magnetization augmentation part 6.2723839 magnetization Broyden mixing: rms(total) = 0.20539E+01 rms(broyden)= 0.20531E+01 rms(prec ) = 0.20910E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1385 1.1385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.00964546 -Hartree energ DENC = -21363.49800840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.56026771 PAW double counting = 10052.29788494 -9906.68212210 entropy T*S EENTRO = 0.01159721 eigenvalues EBANDS = -2517.93882082 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.99785040 eV energy without entropy = -384.00944761 energy(sigma->0) = -384.00171613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3301796E+01 (-0.1146552E+01) number of electron 183.9999952 magnetization augmentation part 6.0162894 magnetization Broyden mixing: rms(total) = 0.10242E+01 rms(broyden)= 0.10240E+01 rms(prec ) = 0.10494E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2874 1.2874 1.2874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.00964546 -Hartree energ DENC = -21498.70535813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.15916551 PAW double counting = 14766.60720529 -14621.61463310 entropy T*S EENTRO = 0.01234080 eigenvalues EBANDS = -2386.40612602 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.69605461 eV energy without entropy = -380.70839541 energy(sigma->0) = -380.70016821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1436601E+01 (-0.1808414E+00) number of electron 183.9999951 magnetization augmentation part 6.0970725 magnetization Broyden mixing: rms(total) = 0.41034E+00 rms(broyden)= 0.41030E+00 rms(prec ) = 0.42900E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4917 2.3117 1.0817 1.0817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.00964546 -Hartree energ DENC = -21576.10079207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.20938730 PAW double counting = 17012.68361715 -16867.90652330 entropy T*S EENTRO = 0.01160972 eigenvalues EBANDS = -2311.40810384 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.25945399 eV energy without entropy = -379.27106371 energy(sigma->0) = -379.26332390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5509000E+00 (-0.5605222E-01) number of electron 183.9999952 magnetization augmentation part 6.0657002 magnetization Broyden mixing: rms(total) = 0.87003E-01 rms(broyden)= 0.86949E-01 rms(prec ) = 0.10784E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4180 2.2859 1.0382 1.0382 1.3095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.00964546 -Hartree energ DENC = -21661.24318747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.30207377 PAW double counting = 18656.63012682 -18512.12143369 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -2229.53908033 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.70855400 eV energy without entropy = -378.72014984 energy(sigma->0) = -378.71241928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5425404E-01 (-0.8659535E-02) number of electron 183.9999952 magnetization augmentation part 6.0582067 magnetization Broyden mixing: rms(total) = 0.61565E-01 rms(broyden)= 0.61551E-01 rms(prec ) = 0.79093E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4200 0.9050 1.1225 1.1225 2.1597 1.7905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.00964546 -Hartree energ DENC = -21683.29900620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.75919363 PAW double counting = 18671.91820233 -18527.34687936 entropy T*S EENTRO = 0.01159594 eigenvalues EBANDS = -2207.94875734 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.65429996 eV energy without entropy = -378.66589590 energy(sigma->0) = -378.65816527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3520047E-01 (-0.2071431E-02) number of electron 183.9999952 magnetization augmentation part 6.0587078 magnetization Broyden mixing: rms(total) = 0.32658E-01 rms(broyden)= 0.32651E-01 rms(prec ) = 0.49705E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4973 2.3827 2.3827 1.0156 1.0156 1.0936 1.0936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.00964546 -Hartree energ DENC = -21704.74641745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.09645991 PAW double counting = 18660.71818806 -18516.07016132 entropy T*S EENTRO = 0.01159596 eigenvalues EBANDS = -2186.88011570 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.61909949 eV energy without entropy = -378.63069545 energy(sigma->0) = -378.62296481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1839727E-01 (-0.1571893E-02) number of electron 183.9999952 magnetization augmentation part 6.0550949 magnetization Broyden mixing: rms(total) = 0.18157E-01 rms(broyden)= 0.18153E-01 rms(prec ) = 0.31533E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5603 3.0768 2.4806 0.9648 1.1356 1.1356 1.0644 1.0644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.00964546 -Hartree energ DENC = -21727.35468641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.47238617 PAW double counting = 18655.53994890 -18510.85143336 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -2164.66986443 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.60070222 eV energy without entropy = -378.61229807 energy(sigma->0) = -378.60456750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1288134E-03 (-0.1405222E-02) number of electron 183.9999952 magnetization augmentation part 6.0532334 magnetization Broyden mixing: rms(total) = 0.13500E-01 rms(broyden)= 0.13495E-01 rms(prec ) = 0.21158E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6046 3.4429 2.5155 1.3228 1.3228 0.9568 1.0904 1.0927 1.0927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.00964546 -Hartree energ DENC = -21746.16151513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.70222560 PAW double counting = 18635.77505950 -18491.05787044 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -2146.12141983 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.60057340 eV energy without entropy = -378.61216925 energy(sigma->0) = -378.60443868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1410994E-01 (-0.7968632E-03) number of electron 183.9999952 magnetization augmentation part 6.0523327 magnetization Broyden mixing: rms(total) = 0.83558E-02 rms(broyden)= 0.83497E-02 rms(prec ) = 0.12511E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7502 4.5358 2.4114 2.4114 1.0802 1.0802 1.1419 1.1419 1.0690 0.8800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.00964546 -Hartree energ DENC = -21759.43884167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.78290487 PAW double counting = 18611.64573249 -18466.92146669 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -2132.94595925 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.61468334 eV energy without entropy = -378.62627920 energy(sigma->0) = -378.61854863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1013549E-01 (-0.3080977E-03) number of electron 183.9999952 magnetization augmentation part 6.0517162 magnetization Broyden mixing: rms(total) = 0.56884E-02 rms(broyden)= 0.56855E-02 rms(prec ) = 0.76676E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7859 5.3924 2.6820 2.4202 1.1310 1.1310 1.0900 1.0900 1.0496 0.9363 0.9363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.00964546 -Hartree energ DENC = -21768.14851759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.84129630 PAW double counting = 18609.68044042 -18464.95435869 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -2124.30662617 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.62481883 eV energy without entropy = -378.63641467 energy(sigma->0) = -378.62868411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7580939E-02 (-0.8860375E-04) number of electron 183.9999952 magnetization augmentation part 6.0520139 magnetization Broyden mixing: rms(total) = 0.47451E-02 rms(broyden)= 0.47435E-02 rms(prec ) = 0.59592E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8041 5.7758 2.7975 2.4577 1.2971 1.2971 1.0601 1.0601 0.8666 1.0615 1.0856 1.0856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.00964546 -Hartree energ DENC = -21771.02991614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.84521275 PAW double counting = 18611.86118375 -18467.13388034 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -2121.43794669 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.63239977 eV energy without entropy = -378.64399561 energy(sigma->0) = -378.63626505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8385780E-02 (-0.4437444E-04) number of electron 183.9999952 magnetization augmentation part 6.0520719 magnetization Broyden mixing: rms(total) = 0.25825E-02 rms(broyden)= 0.25819E-02 rms(prec ) = 0.35601E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8494 6.3646 2.9575 2.1737 2.1737 1.0909 1.0909 1.2074 1.2074 0.9312 0.9312 1.0320 1.0320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.00964546 -Hartree energ DENC = -21772.36003043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.83852920 PAW double counting = 18620.56603591 -18475.83800199 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -2120.11026514 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.64078555 eV energy without entropy = -378.65238139 energy(sigma->0) = -378.64465083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6027201E-02 (-0.3064343E-04) number of electron 183.9999952 magnetization augmentation part 6.0519973 magnetization Broyden mixing: rms(total) = 0.18927E-02 rms(broyden)= 0.18924E-02 rms(prec ) = 0.24807E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9003 6.9102 3.2518 2.3815 2.3815 1.0634 1.0634 1.2730 1.2730 1.1333 1.1333 0.9032 0.9683 0.9683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.00964546 -Hartree energ DENC = -21773.24483126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.83016819 PAW double counting = 18623.93922344 -18479.20984565 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -2119.22447437 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.64681275 eV energy without entropy = -378.65840859 energy(sigma->0) = -378.65067803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3634140E-02 (-0.2131046E-04) number of electron 183.9999952 magnetization augmentation part 6.0517221 magnetization Broyden mixing: rms(total) = 0.10644E-02 rms(broyden)= 0.10638E-02 rms(prec ) = 0.14445E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9229 7.3388 3.8173 2.4044 2.4044 1.3179 1.3179 1.0634 1.0634 1.1452 1.1452 0.9025 0.9434 1.0284 1.0284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.00964546 -Hartree energ DENC = -21773.80232153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.82684302 PAW double counting = 18625.00115423 -18480.27184780 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -2118.66722170 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.65044689 eV energy without entropy = -378.66204273 energy(sigma->0) = -378.65431217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1581714E-02 (-0.5318406E-05) number of electron 183.9999952 magnetization augmentation part 6.0517270 magnetization Broyden mixing: rms(total) = 0.76547E-03 rms(broyden)= 0.76527E-03 rms(prec ) = 0.10138E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9810 7.8242 4.1846 2.5404 2.5404 1.4568 1.4568 1.0766 1.0766 1.1744 1.1744 1.2700 1.0602 1.0602 0.9100 0.9100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.00964546 -Hartree energ DENC = -21773.98419025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.82323856 PAW double counting = 18625.45417168 -18480.72497102 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -2118.48322447 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.65202860 eV energy without entropy = -378.66362444 energy(sigma->0) = -378.65589388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1289826E-02 (-0.6388333E-05) number of electron 183.9999952 magnetization augmentation part 6.0518289 magnetization Broyden mixing: rms(total) = 0.48143E-03 rms(broyden)= 0.48121E-03 rms(prec ) = 0.61188E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0126 8.1429 4.9120 2.5943 2.5943 2.0078 1.2501 1.2501 1.0640 1.0640 1.1942 1.1942 1.0597 1.0597 0.8966 0.9586 0.9586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.00964546 -Hartree energ DENC = -21774.11171357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.82141876 PAW double counting = 18623.64320554 -18478.91365319 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -2118.35552286 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.65331843 eV energy without entropy = -378.66491427 energy(sigma->0) = -378.65718371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4072469E-03 (-0.1198992E-05) number of electron 183.9999952 magnetization augmentation part 6.0517732 magnetization Broyden mixing: rms(total) = 0.26876E-03 rms(broyden)= 0.26867E-03 rms(prec ) = 0.36880E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0258 8.3594 5.1779 2.7980 2.5877 1.9142 1.3070 1.3070 1.0877 1.0877 1.3795 1.2553 1.2553 1.0636 1.0636 0.9036 0.9457 0.9457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.00964546 -Hartree energ DENC = -21774.14818510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.82113645 PAW double counting = 18623.52550097 -18478.79635528 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -2118.31876960 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.65372567 eV energy without entropy = -378.66532152 energy(sigma->0) = -378.65759096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2347604E-03 (-0.1150791E-05) number of electron 183.9999952 magnetization augmentation part 6.0517001 magnetization Broyden mixing: rms(total) = 0.32139E-03 rms(broyden)= 0.32124E-03 rms(prec ) = 0.36558E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9969 8.4024 5.5000 2.8681 2.4973 1.9106 1.9106 1.1592 1.1592 1.0636 1.0636 1.2683 1.2683 1.0546 1.0546 1.0069 1.0069 0.8849 0.8646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.00964546 -Hartree energ DENC = -21774.19956357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.82183810 PAW double counting = 18623.54326513 -18478.81426730 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -2118.26817968 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.65396044 eV energy without entropy = -378.66555628 energy(sigma->0) = -378.65782572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6895738E-04 (-0.2329679E-06) number of electron 183.9999952 magnetization augmentation part 6.0516957 magnetization Broyden mixing: rms(total) = 0.19622E-03 rms(broyden)= 0.19620E-03 rms(prec ) = 0.23548E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0119 8.4778 5.7153 3.1903 2.4792 2.3335 1.2518 1.2518 1.4733 1.4733 1.3854 1.0768 1.0768 1.1315 1.1315 1.0616 1.0616 0.8886 0.8827 0.8827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.00964546 -Hartree energ DENC = -21774.20062423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.82163682 PAW double counting = 18623.58866176 -18478.85964833 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -2118.26700231 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.65402939 eV energy without entropy = -378.66562524 energy(sigma->0) = -378.65789467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.7798269E-04 (-0.3912287E-06) number of electron 183.9999952 magnetization augmentation part 6.0517485 magnetization Broyden mixing: rms(total) = 0.13315E-03 rms(broyden)= 0.13301E-03 rms(prec ) = 0.15614E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0345 8.6607 6.0406 3.8052 2.5144 2.4468 1.6483 1.1818 1.1818 1.3853 1.3853 1.0813 1.0813 1.1773 1.1773 1.0426 1.0426 1.0924 0.9147 0.9147 0.9150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.00964546 -Hartree energ DENC = -21774.20164135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.82129394 PAW double counting = 18623.30460314 -18478.57547946 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -2118.26583053 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.65410738 eV energy without entropy = -378.66570322 energy(sigma->0) = -378.65797266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3515751E-04 (-0.1494991E-06) number of electron 183.9999952 magnetization augmentation part 6.0517466 magnetization Broyden mixing: rms(total) = 0.10674E-03 rms(broyden)= 0.10670E-03 rms(prec ) = 0.11963E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0206 8.6815 6.3044 3.9984 2.6069 2.4372 1.1772 1.1772 1.4453 1.4453 1.4477 1.4477 1.0877 1.0877 1.1484 1.1484 1.0946 1.0946 0.9351 0.9351 0.9298 0.8025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.00964546 -Hartree energ DENC = -21774.21269635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.82137496 PAW double counting = 18623.33423745 -18478.60512863 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -2118.25487686 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.65414253 eV energy without entropy = -378.66573838 energy(sigma->0) = -378.65800781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1457901E-04 (-0.6715195E-07) number of electron 183.9999952 magnetization augmentation part 6.0517402 magnetization Broyden mixing: rms(total) = 0.52879E-04 rms(broyden)= 0.52858E-04 rms(prec ) = 0.64330E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0522 8.7089 6.6999 4.3072 2.7072 2.4839 1.9046 1.1985 1.1985 1.5721 1.4741 1.4741 1.1823 1.1823 1.1004 1.1004 1.0778 1.0778 1.0073 1.0073 0.9000 0.9000 0.8839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.00964546 -Hartree energ DENC = -21774.21530437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.82134878 PAW double counting = 18623.39544867 -18478.66633994 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -2118.25225715 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.65415711 eV energy without entropy = -378.66575296 energy(sigma->0) = -378.65802239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1332012E-04 (-0.5211769E-07) number of electron 183.9999952 magnetization augmentation part 6.0517339 magnetization Broyden mixing: rms(total) = 0.37282E-04 rms(broyden)= 0.37255E-04 rms(prec ) = 0.43699E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0789 8.7896 7.0984 4.6737 2.9561 2.4133 2.4133 1.7031 1.7031 1.1803 1.1803 1.0950 1.0950 1.1580 1.1580 1.1162 1.1162 1.1360 1.1360 1.0132 1.0132 0.8836 0.8917 0.8917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.00964546 -Hartree energ DENC = -21774.22064122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.82140563 PAW double counting = 18623.44127744 -18478.71216381 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -2118.24699536 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.65417043 eV energy without entropy = -378.66576628 energy(sigma->0) = -378.65803571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6698869E-05 (-0.2641416E-07) number of electron 183.9999952 magnetization augmentation part 6.0517339 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15408.00964546 -Hartree energ DENC = -21774.22390030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.82144445 PAW double counting = 18623.45788021 -18478.72876340 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -2118.24378498 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.65417713 eV energy without entropy = -378.66577297 energy(sigma->0) = -378.65804241 -------------------------------------------------------------------------------------------------------- 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 -57.4219 2 -57.3334 3 -57.8892 4 -57.8096 5 -57.5051 6 -58.1112 7 -92.8691 8 -93.3879 9 -92.8196 10 -93.1667 11 -92.7801 12 -93.2433 13 -93.7727 14 -93.2539 15 -92.8991 16 -92.9096 17 -79.2225 18 -79.4152 19 -80.3337 20 -80.1444 21 -79.4793 22 -79.9604 23 -80.5172 24 -80.3413 25 -71.8988 26 -72.3015 27 -72.0221 28 -72.0799 29 -72.4857 30 -72.3794 31 -41.5891 32 -41.4707 33 -43.2839 34 -41.1329 35 -41.1063 36 -41.2032 37 -41.6886 38 -41.7273 39 -41.6598 40 -44.6523 41 -44.5996 42 -39.4429 43 -39.8299 44 -39.5638 45 -40.3745 46 -39.5491 47 -39.7680 48 -42.9309 49 -42.9542 50 -41.0133 51 -42.3736 52 -41.9748 53 -41.9120 54 -43.4306 55 -41.0901 56 -40.7428 57 -40.6646 58 -41.8306 59 -41.8381 60 -41.7335 61 -44.8250 62 -44.7682 63 -39.9029 64 -39.8757 65 -39.9152 66 -39.8361 67 -39.7686 68 -39.9284 69 -43.1921 70 -43.1554 71 -43.1100 72 -43.1267 E-fermi : -4.4253 XC(G=0): -1.0230 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0885 2.00000 2 -24.9103 2.00000 3 -24.5711 2.00000 4 -24.3550 2.00000 5 -24.2556 2.00000 6 -23.8865 2.00000 7 -23.5621 2.00000 8 -23.3518 2.00000 9 -20.6859 2.00000 10 -20.5080 2.00000 11 -20.4840 2.00000 12 -20.0105 2.00000 13 -19.6472 2.00000 14 -18.6509 2.00000 15 -17.4996 2.00000 16 -17.1411 2.00000 17 -16.9042 2.00000 18 -16.6070 2.00000 19 -16.1863 2.00000 20 -15.8684 2.00000 21 -13.7429 2.00000 22 -13.4938 2.00000 23 -13.4878 2.00000 24 -13.1491 2.00000 25 -12.8866 2.00000 26 -12.7006 2.00000 27 -12.5501 2.00000 28 -12.4168 2.00000 29 -12.3000 2.00000 30 -12.1095 2.00000 31 -11.7184 2.00000 32 -11.6206 2.00000 33 -11.5131 2.00000 34 -11.3548 2.00000 35 -11.3359 2.00000 36 -10.9192 2.00000 37 -10.6432 2.00000 38 -10.5964 2.00000 39 -10.1234 2.00000 40 -10.1156 2.00000 41 -9.9482 2.00000 42 -9.9441 2.00000 43 -9.8838 2.00000 44 -9.8346 2.00000 45 -9.7037 2.00000 46 -9.6288 2.00000 47 -9.5686 2.00000 48 -9.4892 2.00000 49 -9.4140 2.00000 50 -9.3166 2.00000 51 -9.2098 2.00000 52 -9.0990 2.00000 53 -9.0292 2.00000 54 -8.9427 2.00000 55 -8.9263 2.00000 56 -8.7955 2.00000 57 -8.7345 2.00000 58 -8.7003 2.00000 59 -8.5975 2.00000 60 -8.5468 2.00000 61 -8.4414 2.00000 62 -8.3096 2.00000 63 -8.1754 2.00000 64 -8.1080 2.00000 65 -7.9709 2.00000 66 -7.9510 2.00000 67 -7.8263 2.00000 68 -7.7036 2.00000 69 -7.6778 2.00000 70 -7.5493 2.00000 71 -7.4743 2.00000 72 -7.4652 2.00000 73 -7.2668 2.00000 74 -7.2322 2.00000 75 -7.1289 2.00000 76 -6.9932 2.00000 77 -6.9764 2.00000 78 -6.8942 2.00000 79 -6.8779 2.00000 80 -6.7080 2.00000 81 -6.6733 2.00000 82 -6.5978 2.00000 83 -6.4522 2.00000 84 -6.3524 2.00000 85 -6.1764 2.00000 86 -5.8084 2.00000 87 -5.6380 2.00000 88 -5.5841 2.00000 89 -5.5364 2.00000 90 -5.4473 2.00000 91 -5.2665 2.00000 92 -4.5936 2.00000 93 -0.8901 -0.00000 94 -0.7090 -0.00000 95 -0.6519 -0.00000 96 -0.4313 -0.00000 97 -0.2884 -0.00000 98 -0.2353 -0.00000 99 -0.1401 -0.00000 100 0.0247 -0.00000 101 0.0754 -0.00000 102 0.1659 -0.00000 103 0.1977 -0.00000 104 0.2804 -0.00000 105 0.3490 -0.00000 106 0.3684 -0.00000 107 0.4462 -0.00000 108 0.4629 -0.00000 109 0.4965 -0.00000 110 0.5387 -0.00000 111 0.5592 -0.00000 112 0.6547 -0.00000 113 0.6795 -0.00000 114 0.7078 -0.00000 115 0.7360 -0.00000 116 0.7489 -0.00000 117 0.7877 -0.00000 118 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0.192 -0.028 0.013 0.030 -0.005 -3.109 1.349 -0.068 -0.153 0.031 -0.007 -0.017 0.003 0.090 -0.068 1.591 -0.002 -0.008 0.138 -0.003 0.005 0.192 -0.153 -0.002 1.590 0.005 -0.003 0.132 -0.001 -0.028 0.031 -0.008 0.005 1.617 0.005 -0.001 0.125 0.013 -0.007 0.138 -0.003 0.005 0.012 -0.000 0.001 0.030 -0.017 -0.003 0.132 -0.001 -0.000 0.011 -0.000 -0.005 0.003 0.005 -0.001 0.125 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4461.18457 4816.99425 6129.81823 584.22322 -544.95305 1067.21075 Hartree 6435.74983 6952.89741 8385.57388 557.14261 -475.20029 1068.90500 E(xc) -721.59146 -722.44111 -722.41693 -0.08213 -0.44162 -0.31080 Local -12877.54768-13765.37924-16492.09874 -1146.23896 999.21144 -2142.42368 n-local 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0.012148 0.000175 -0.014587 8.18817 7.42936 5.41558 -0.011394 0.005607 0.032357 9.29545 7.50883 4.03040 0.008748 0.025039 -0.014582 7.54237 7.55350 3.75958 -0.021143 -0.049193 -0.032632 3.64224 9.19896 2.92605 0.001537 -0.017762 -0.001063 3.97135 8.72263 4.61062 0.004803 0.008545 -0.010320 5.10707 8.27195 3.32436 -0.005101 0.002384 -0.005698 5.55640 11.65086 1.88338 0.017530 -0.006152 0.012982 3.46940 11.62749 4.74876 0.004901 -0.001260 -0.002521 11.54305 11.12044 4.29320 -1.044518 -0.038656 -0.077153 11.13066 11.91447 6.58978 0.016286 -0.219064 0.004171 14.49280 8.69483 6.27817 -0.413605 0.403210 -0.763059 13.74686 8.68242 3.97097 -0.420436 -0.251611 -0.357353 10.58603 7.33914 6.97814 0.061680 0.032018 0.283792 12.75772 7.70696 8.12545 -0.195711 0.142781 -0.119098 9.74235 9.48919 8.66953 0.040598 -0.024687 0.038160 11.17277 9.76946 9.49214 -0.017546 -0.096691 -0.086492 14.59562 11.28304 4.79433 -3.887296 0.872230 1.007738 12.87052 11.71264 5.74342 2.461207 -0.351083 -1.088092 19.01850 12.86038 8.08659 0.986212 0.294746 -0.201853 20.45196 12.61019 6.90703 0.159642 0.389852 0.225782 18.03013 12.50669 4.38221 -0.272620 -0.332847 0.552046 16.73652 11.80601 8.82730 0.390090 0.088889 -1.426313 16.84240 10.55442 7.34318 -1.957763 2.633300 1.315835 15.99184 12.41560 7.14458 0.932084 -1.508396 1.143708 17.50702 16.55814 6.58269 0.077264 -0.118969 0.013713 17.58945 15.66973 8.11964 0.026043 -0.029828 -0.019627 16.56249 15.07693 6.79808 0.162058 -0.098587 -0.019618 19.05429 15.08432 4.10722 -0.041499 -0.034514 0.018904 20.40011 16.12979 7.27717 0.065357 0.034628 -0.081397 19.09416 8.37417 4.79230 -0.024658 -0.076719 0.205402 19.94949 8.05753 7.08776 -0.009499 -0.187800 -0.046422 15.55053 5.81603 5.69714 0.039086 0.001458 0.025288 16.55359 7.32225 4.01885 0.026083 -0.060913 0.076075 15.58473 8.36585 8.33613 -0.026858 -0.001839 -0.108467 16.13214 5.97782 8.30750 0.085536 0.047196 0.024148 17.90150 8.71564 9.66837 0.012335 -0.004708 0.073625 18.55879 7.16820 9.65816 -0.076465 0.099001 -0.040997 18.58438 5.42671 3.97183 0.059886 0.015255 -0.050295 18.12945 4.44204 5.24498 0.028959 -0.084634 0.029384 ----------------------------------------------------------------------------------- total drift: 0.001036 -0.010350 0.005537 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -378.6541771310 eV energy without entropy= -378.6657729740 energy(sigma->0) = -378.65804241 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.498 0.013 2.183 2 0.672 1.506 0.017 2.195 3 0.672 1.504 0.017 2.193 4 0.677 1.516 0.014 2.207 5 0.659 1.412 0.013 2.085 6 0.670 1.493 0.017 2.179 7 0.668 0.967 0.338 1.973 8 0.673 0.963 0.320 1.956 9 0.685 0.972 0.278 1.935 10 0.685 0.918 0.192 1.796 11 0.678 0.976 0.234 1.888 12 0.669 0.970 0.352 1.991 13 0.670 0.948 0.313 1.931 14 0.672 0.960 0.275 1.907 15 0.678 0.979 0.236 1.894 16 0.681 0.982 0.236 1.899 17 1.244 2.949 0.010 4.204 18 1.238 2.976 0.005 4.219 19 1.242 2.952 0.010 4.204 20 1.245 2.945 0.010 4.201 21 1.245 2.926 0.010 4.180 22 1.234 2.989 0.004 4.227 23 1.243 2.948 0.010 4.201 24 1.246 2.943 0.011 4.200 25 0.977 2.208 0.007 3.191 26 0.964 2.230 0.014 3.208 27 1.019 1.982 0.011 3.012 28 0.974 2.186 0.006 3.166 29 0.962 2.243 0.014 3.219 30 0.964 2.236 0.014 3.214 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.165 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 0.150 0.001 0.000 0.151 43 0.151 0.001 0.000 0.151 44 0.144 0.001 0.000 0.145 45 0.151 0.001 0.000 0.152 46 0.151 0.001 0.000 0.151 47 0.149 0.001 0.000 0.150 48 0.160 0.004 0.000 0.164 49 0.160 0.004 0.000 0.164 50 0.121 0.002 0.000 0.123 51 0.146 0.003 0.000 0.149 52 0.155 0.002 0.000 0.157 53 0.159 0.002 0.000 0.161 54 0.146 0.005 0.000 0.152 55 0.152 0.002 0.000 0.154 56 0.136 0.002 0.000 0.138 57 0.147 0.002 0.000 0.149 58 0.160 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.160 0.002 0.000 0.162 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.150 0.001 0.000 0.151 64 0.153 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.151 67 0.152 0.001 0.000 0.152 68 0.151 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.160 0.004 0.000 0.164 71 0.161 0.004 0.000 0.166 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.04 55.38 3.01 91.43 total amount of memory used by VASP MPI-rank0 563004. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. 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): 674.070 User time (sec): 608.418 System time (sec): 65.651 Elapsed time (sec): 676.489 Maximum memory used (kb): 1292620. Average memory used (kb): N/A Minor page faults: 350323 Major page faults: 0 Voluntary context switches: 12242