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 03:37:32 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 0.224 0.525 0.341- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.276 0.395 0.292- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.146 0.454 0.242- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.640 0.643 0.472- 53 1.10 52 1.10 13 1.85 12 1.86 5 0.547 0.585 0.488- 56 1.11 55 1.11 57 1.12 12 1.84 6 0.586 0.778 0.472- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.278 0.488 0.299- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.177 0.534 0.260- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.369 0.538 0.374- 42 1.49 43 1.50 18 1.64 25 1.75 10 0.455 0.472 0.368- 44 1.51 45 1.52 27 1.72 25 1.75 11 0.383 0.419 0.501- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.601 0.579 0.429- 22 1.64 21 1.67 5 1.84 4 1.86 13 0.634 0.728 0.427- 24 1.66 23 1.67 4 1.85 6 1.87 14 0.627 0.423 0.420- 64 1.49 63 1.49 22 1.66 28 1.73 15 0.562 0.323 0.350- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.557 0.368 0.545- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.291 0.521 0.201- 33 0.98 7 1.65 18 0.317 0.509 0.370- 9 1.64 7 1.65 19 0.202 0.560 0.166- 40 0.97 8 1.68 20 0.142 0.595 0.287- 41 0.97 8 1.67 21 0.593 0.586 0.319- 54 0.99 12 1.67 22 0.618 0.502 0.448- 12 1.64 14 1.66 23 0.630 0.716 0.316- 61 0.97 13 1.67 24 0.682 0.770 0.442- 62 0.97 13 1.66 25 0.402 0.473 0.416- 10 1.75 9 1.75 11 1.76 26 0.355 0.458 0.586- 48 1.02 49 1.02 11 1.72 27 0.468 0.556 0.361- 50 1.01 51 1.01 10 1.72 28 0.582 0.372 0.439- 14 1.73 15 1.76 16 1.76 29 0.592 0.387 0.632- 69 1.02 70 1.02 16 1.72 30 0.597 0.260 0.313- 71 1.02 72 1.02 15 1.73 31 0.213 0.497 0.399- 1 1.10 32 0.232 0.576 0.365- 1 1.10 33 0.265 0.541 0.170- 17 0.98 34 0.271 0.372 0.358- 2 1.10 35 0.308 0.376 0.265- 2 1.10 36 0.249 0.378 0.247- 2 1.10 37 0.119 0.460 0.192- 3 1.10 38 0.130 0.436 0.304- 3 1.10 39 0.168 0.414 0.218- 3 1.10 40 0.183 0.583 0.122- 19 0.97 41 0.114 0.582 0.313- 20 0.97 42 0.385 0.557 0.284- 9 1.49 43 0.369 0.596 0.436- 9 1.50 44 0.482 0.425 0.425- 10 1.51 45 0.460 0.449 0.272- 10 1.52 46 0.352 0.370 0.460- 11 1.49 47 0.423 0.386 0.539- 11 1.49 48 0.323 0.475 0.574- 26 1.02 49 0.371 0.489 0.629- 26 1.02 50 0.497 0.565 0.330- 27 1.01 51 0.467 0.578 0.422- 27 1.01 52 0.632 0.642 0.544- 4 1.10 53 0.674 0.624 0.460- 4 1.10 54 0.606 0.627 0.293- 21 0.99 55 0.546 0.578 0.562- 5 1.11 56 0.534 0.539 0.457- 5 1.11 57 0.528 0.630 0.467- 5 1.12 58 0.585 0.828 0.442- 6 1.10 59 0.588 0.783 0.545- 6 1.10 60 0.554 0.754 0.457- 6 1.10 61 0.637 0.754 0.278- 23 0.97 62 0.682 0.804 0.488- 24 0.97 63 0.638 0.419 0.324- 14 1.49 64 0.666 0.404 0.475- 14 1.49 65 0.520 0.291 0.383- 15 1.49 66 0.554 0.366 0.271- 15 1.49 67 0.520 0.418 0.554- 16 1.49 68 0.540 0.299 0.557- 16 1.49 69 0.599 0.436 0.647- 29 1.02 70 0.620 0.358 0.646- 29 1.02 71 0.622 0.271 0.268- 30 1.02 72 0.607 0.222 0.354- 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) 0.224119800 0.525237860 0.340640990 0.276140090 0.395063350 0.291947110 0.145920710 0.453980510 0.241919920 0.640270690 0.642830870 0.472067900 0.547451300 0.585037490 0.488100230 0.586154860 0.777501680 0.471780860 0.278001260 0.488254720 0.298822840 0.177494580 0.533705000 0.259740390 0.368820140 0.537698470 0.374286820 0.455350160 0.472122810 0.368205900 0.383196350 0.419112170 0.500622730 0.600996800 0.578849100 0.429080460 0.634238330 0.728344580 0.426546500 0.627172700 0.423094530 0.420173820 0.561994490 0.322583140 0.350025600 0.557062890 0.368380790 0.545442650 0.290618500 0.521089020 0.200914070 0.317465230 0.509047870 0.370164310 0.201965980 0.559824330 0.165558620 0.142080160 0.594710030 0.286751520 0.593079390 0.585606980 0.319116420 0.617557890 0.501918360 0.447836970 0.629528430 0.716302840 0.316457070 0.681552920 0.769555000 0.442360900 0.402260610 0.473028270 0.415811790 0.354555420 0.458117250 0.585576440 0.467891530 0.555867530 0.361202080 0.581514450 0.371997090 0.438889110 0.592491970 0.387258290 0.631819650 0.596986830 0.259950110 0.312549380 0.212554710 0.496611760 0.399135840 0.232028210 0.576043890 0.364804470 0.265136940 0.541440340 0.170253290 0.270963340 0.372000130 0.357753940 0.307845960 0.375961660 0.265182470 0.249366210 0.377985500 0.247233620 0.119400560 0.460204620 0.191902660 0.130383670 0.436299270 0.304151480 0.168305030 0.414126630 0.218361770 0.183395790 0.582711900 0.122220570 0.113698680 0.582290170 0.312883290 0.385229230 0.557086160 0.284436780 0.368581500 0.596336550 0.436223730 0.482160440 0.424558700 0.424757080 0.459786030 0.449058180 0.272049900 0.352062360 0.370218580 0.459704820 0.423415690 0.385962210 0.538605380 0.322938410 0.474623280 0.573925120 0.370798840 0.488703880 0.629232970 0.497127800 0.565320750 0.330140920 0.466541650 0.577832820 0.422089620 0.632415310 0.641882830 0.543981800 0.674192210 0.623718020 0.460217520 0.605674430 0.626972310 0.292870670 0.545652530 0.578108590 0.561687210 0.534266560 0.539077860 0.456682520 0.528244190 0.630136420 0.467047910 0.585422180 0.827914820 0.442380940 0.588176800 0.783217770 0.544674900 0.554011060 0.753603940 0.456639570 0.637335330 0.753795430 0.278467840 0.681672090 0.804086710 0.487517730 0.638399210 0.419035420 0.323558170 0.666234250 0.403673940 0.475402530 0.520298060 0.290690920 0.382933690 0.553815000 0.365614040 0.270772450 0.520261920 0.418005860 0.553641770 0.539654250 0.299059390 0.556859100 0.598640340 0.435950460 0.647208440 0.619541910 0.358138460 0.645708630 0.621610470 0.271087010 0.268341460 0.606504260 0.222085750 0.353750460 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) 0.22411980 0.52523786 0.34064099 0.27614009 0.39506335 0.29194711 0.14592071 0.45398051 0.24191992 0.64027069 0.64283087 0.47206790 0.54745130 0.58503749 0.48810023 0.58615486 0.77750168 0.47178086 0.27800126 0.48825472 0.29882284 0.17749458 0.53370500 0.25974039 0.36882014 0.53769847 0.37428682 0.45535016 0.47212281 0.36820590 0.38319635 0.41911217 0.50062273 0.60099680 0.57884910 0.42908046 0.63423833 0.72834458 0.42654650 0.62717270 0.42309453 0.42017382 0.56199449 0.32258314 0.35002560 0.55706289 0.36838079 0.54544265 0.29061850 0.52108902 0.20091407 0.31746523 0.50904787 0.37016431 0.20196598 0.55982433 0.16555862 0.14208016 0.59471003 0.28675152 0.59307939 0.58560698 0.31911642 0.61755789 0.50191836 0.44783697 0.62952843 0.71630284 0.31645707 0.68155292 0.76955500 0.44236090 0.40226061 0.47302827 0.41581179 0.35455542 0.45811725 0.58557644 0.46789153 0.55586753 0.36120208 0.58151445 0.37199709 0.43888911 0.59249197 0.38725829 0.63181965 0.59698683 0.25995011 0.31254938 0.21255471 0.49661176 0.39913584 0.23202821 0.57604389 0.36480447 0.26513694 0.54144034 0.17025329 0.27096334 0.37200013 0.35775394 0.30784596 0.37596166 0.26518247 0.24936621 0.37798550 0.24723362 0.11940056 0.46020462 0.19190266 0.13038367 0.43629927 0.30415148 0.16830503 0.41412663 0.21836177 0.18339579 0.58271190 0.12222057 0.11369868 0.58229017 0.31288329 0.38522923 0.55708616 0.28443678 0.36858150 0.59633655 0.43622373 0.48216044 0.42455870 0.42475708 0.45978603 0.44905818 0.27204990 0.35206236 0.37021858 0.45970482 0.42341569 0.38596221 0.53860538 0.32293841 0.47462328 0.57392512 0.37079884 0.48870388 0.62923297 0.49712780 0.56532075 0.33014092 0.46654165 0.57783282 0.42208962 0.63241531 0.64188283 0.54398180 0.67419221 0.62371802 0.46021752 0.60567443 0.62697231 0.29287067 0.54565253 0.57810859 0.56168721 0.53426656 0.53907786 0.45668252 0.52824419 0.63013642 0.46704791 0.58542218 0.82791482 0.44238094 0.58817680 0.78321777 0.54467490 0.55401106 0.75360394 0.45663957 0.63733533 0.75379543 0.27846784 0.68167209 0.80408671 0.48751773 0.63839921 0.41903542 0.32355817 0.66623425 0.40367394 0.47540253 0.52029806 0.29069092 0.38293369 0.55381500 0.36561404 0.27077245 0.52026192 0.41800586 0.55364177 0.53965425 0.29905939 0.55685910 0.59864034 0.43595046 0.64720844 0.61954191 0.35813846 0.64570863 0.62161047 0.27108701 0.26834146 0.60650426 0.22208575 0.35375046 position of ions in cartesian coordinates (Angst): 6.72359400 10.50475720 5.10961485 8.28420270 7.90126700 4.37920665 4.37762130 9.07961020 3.62879880 19.20812070 12.85661740 7.08101850 16.42353900 11.70074980 7.32150345 17.58464580 15.55003360 7.07671290 8.34003780 9.76509440 4.48234260 5.32483740 10.67410000 3.89610585 11.06460420 10.75396940 5.61430230 13.66050480 9.44245620 5.52308850 11.49589050 8.38224340 7.50934095 18.02990400 11.57698200 6.43620690 19.02714990 14.56689160 6.39819750 18.81518100 8.46189060 6.30260730 16.85983470 6.45166280 5.25038400 16.71188670 7.36761580 8.18163975 8.71855500 10.42178040 3.01371105 9.52395690 10.18095740 5.55246465 6.05897940 11.19648660 2.48337930 4.26240480 11.89420060 4.30127280 17.79238170 11.71213960 4.78674630 18.52673670 10.03836720 6.71755455 18.88585290 14.32605680 4.74685605 20.44658760 15.39110000 6.63541350 12.06781830 9.46056540 6.23717685 10.63666260 9.16234500 8.78364660 14.03674590 11.11735060 5.41803120 17.44543350 7.43994180 6.58333665 17.77475910 7.74516580 9.47729475 17.90960490 5.19900220 4.68824070 6.37664130 9.93223520 5.98703760 6.96084630 11.52087780 5.47206705 7.95410820 10.82880680 2.55379935 8.12890020 7.44000260 5.36630910 9.23537880 7.51923320 3.97773705 7.48098630 7.55971000 3.70850430 3.58201680 9.20409240 2.87853990 3.91151010 8.72598540 4.56227220 5.04915090 8.28253260 3.27542655 5.50187370 11.65423800 1.83330855 3.41096040 11.64580340 4.69324935 11.55687690 11.14172320 4.26655170 11.05744500 11.92673100 6.54335595 14.46481320 8.49117400 6.37135620 13.79358090 8.98116360 4.08074850 10.56187080 7.40437160 6.89557230 12.70247070 7.71924420 8.07908070 9.68815230 9.49246560 8.60887680 11.12396520 9.77407760 9.43849455 14.91383400 11.30641500 4.95211380 13.99624950 11.55665640 6.33134430 18.97245930 12.83765660 8.15972700 20.22576630 12.47436040 6.90326280 18.17023290 12.53944620 4.39306005 16.36957590 11.56217180 8.42530815 16.02799680 10.78155720 6.85023780 15.84732570 12.60272840 7.00571865 17.56266540 16.55829640 6.63571410 17.64530400 15.66435540 8.17012350 16.62033180 15.07207880 6.84959355 19.12005990 15.07590860 4.17701760 20.45016270 16.08173420 7.31276595 19.15197630 8.38070840 4.85337255 19.98702750 8.07347880 7.13103795 15.60894180 5.81381840 5.74400535 16.61445000 7.31228080 4.06158675 15.60785760 8.36011720 8.30462655 16.18962750 5.98118780 8.35288650 17.95921020 8.71900920 9.70812660 18.58625730 7.16276920 9.68562945 18.64831410 5.42174020 4.02512190 18.19512780 4.44171500 5.30625690 -------------------------------------------------------------------------------------------------------- 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 563065. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8033. 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 2425 Maximum index for augmentation-charges 1421 (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) : 0.1450609E+04 (-0.4425369E+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 = 15543.88799734 -Hartree energ DENC = -21059.34940029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.53380397 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01493624 eigenvalues EBANDS = -1104.32855891 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.60873055 eV energy without entropy = 1450.59379431 energy(sigma->0) = 1450.60375180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1220294E+04 (-0.1145875E+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 = 15543.88799734 -Hartree energ DENC = -21059.34940029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.53380397 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01009339 eigenvalues EBANDS = -2324.61821095 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.31423566 eV energy without entropy = 230.30414227 energy(sigma->0) = 230.31087120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5921341E+03 (-0.5876410E+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 = 15543.88799734 -Hartree energ DENC = -21059.34940029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.53380397 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02614952 eigenvalues EBANDS = -2916.76837370 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.81987096 eV energy without entropy = -361.84602048 energy(sigma->0) = -361.82858747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7064900E+02 (-0.7038394E+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 = 15543.88799734 -Hartree energ DENC = -21059.34940029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.53380397 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02120702 eigenvalues EBANDS = -2987.41243031 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.46887008 eV energy without entropy = -432.49007710 energy(sigma->0) = -432.47593908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1598348E+01 (-0.1595324E+01) number of electron 183.9999930 magnetization augmentation part 8.2739297 magnetization Broyden mixing: rms(total) = 0.42639E+01 rms(broyden)= 0.42615E+01 rms(prec ) = 0.44233E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15543.88799734 -Hartree energ DENC = -21059.34940029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.53380397 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02145902 eigenvalues EBANDS = -2989.01103047 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.06721823 eV energy without entropy = -434.08867725 energy(sigma->0) = -434.07437124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4567295E+02 (-0.1484737E+02) number of electron 183.9999947 magnetization augmentation part 6.3744034 magnetization Broyden mixing: rms(total) = 0.20810E+01 rms(broyden)= 0.20803E+01 rms(prec ) = 0.21189E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1506 1.1506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15543.88799734 -Hartree energ DENC = -21487.27763226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.69535158 PAW double counting = 10141.57860939 -9996.08617175 entropy T*S EENTRO = 0.03526654 eigenvalues EBANDS = -2535.46939264 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.39426621 eV energy without entropy = -388.42953275 energy(sigma->0) = -388.40602172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3421895E+01 (-0.1262457E+01) number of electron 183.9999949 magnetization augmentation part 6.0916044 magnetization Broyden mixing: rms(total) = 0.10409E+01 rms(broyden)= 0.10406E+01 rms(prec ) = 0.10660E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2890 1.2890 1.2890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15543.88799734 -Hartree energ DENC = -21629.52825809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.76937053 PAW double counting = 15058.12953336 -14913.35320144 entropy T*S EENTRO = 0.02688663 eigenvalues EBANDS = -2397.14640560 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.97237168 eV energy without entropy = -384.99925831 energy(sigma->0) = -384.98133389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1453769E+01 (-0.1995065E+00) number of electron 183.9999948 magnetization augmentation part 6.1815793 magnetization Broyden mixing: rms(total) = 0.43133E+00 rms(broyden)= 0.43127E+00 rms(prec ) = 0.45126E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4652 2.2537 1.0709 1.0709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15543.88799734 -Hartree energ DENC = -21704.64644369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.76500599 PAW double counting = 17317.10414176 -17172.55011696 entropy T*S EENTRO = 0.04381270 eigenvalues EBANDS = -2324.36470520 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51860246 eV energy without entropy = -383.56241516 energy(sigma->0) = -383.53320669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5399985E+00 (-0.1173033E+00) number of electron 183.9999948 magnetization augmentation part 6.1596247 magnetization Broyden mixing: rms(total) = 0.10762E+00 rms(broyden)= 0.10748E+00 rms(prec ) = 0.12773E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3260 2.3297 1.0632 1.0632 0.8480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15543.88799734 -Hartree energ DENC = -21787.58714153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.77095190 PAW double counting = 18963.75286101 -18819.49027788 entropy T*S EENTRO = 0.02752921 eigenvalues EBANDS = -2244.58222963 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97860398 eV energy without entropy = -383.00613319 energy(sigma->0) = -382.98778038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7075993E-01 (-0.1348514E-01) number of electron 183.9999948 magnetization augmentation part 6.1477506 magnetization Broyden mixing: rms(total) = 0.88778E-01 rms(broyden)= 0.88741E-01 rms(prec ) = 0.10537E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2736 2.2843 1.2106 0.9281 0.9724 0.9724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15543.88799734 -Hartree energ DENC = -21808.98315652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.40999221 PAW double counting = 19089.55290557 -18945.27764548 entropy T*S EENTRO = 0.04150096 eigenvalues EBANDS = -2223.78114373 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90784404 eV energy without entropy = -382.94934500 energy(sigma->0) = -382.92167770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.3966808E-01 (-0.9628104E-02) number of electron 183.9999948 magnetization augmentation part 6.1456043 magnetization Broyden mixing: rms(total) = 0.65475E-01 rms(broyden)= 0.65379E-01 rms(prec ) = 0.80430E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2675 2.1292 1.7456 1.0541 1.0541 0.8109 0.8109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15543.88799734 -Hartree energ DENC = -21822.63949487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.60552259 PAW double counting = 19073.10023697 -18928.76778442 entropy T*S EENTRO = 0.05104680 eigenvalues EBANDS = -2210.34740597 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86817596 eV energy without entropy = -382.91922276 energy(sigma->0) = -382.88519156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2125979E-01 (-0.3174839E-02) number of electron 183.9999948 magnetization augmentation part 6.1433396 magnetization Broyden mixing: rms(total) = 0.43311E-01 rms(broyden)= 0.43197E-01 rms(prec ) = 0.58292E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3275 2.3650 2.3650 1.1330 1.1330 0.9252 0.6857 0.6857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15543.88799734 -Hartree energ DENC = -21838.56091921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.86856085 PAW double counting = 19056.92954853 -18912.55195675 entropy T*S EENTRO = 0.05407768 eigenvalues EBANDS = -2194.71593020 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84691617 eV energy without entropy = -382.90099385 energy(sigma->0) = -382.86494206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7032206E-02 (-0.1604818E-01) number of electron 183.9999949 magnetization augmentation part 6.1394688 magnetization Broyden mixing: rms(total) = 0.75025E-01 rms(broyden)= 0.74836E-01 rms(prec ) = 0.86258E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2371 2.4315 2.4315 1.1059 1.1059 0.8346 0.8082 0.8082 0.3707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15543.88799734 -Hartree energ DENC = -21857.18135510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16954945 PAW double counting = 19053.31528451 -18908.89508486 entropy T*S EENTRO = 0.04803846 eigenvalues EBANDS = -2176.42601937 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83988397 eV energy without entropy = -382.88792242 energy(sigma->0) = -382.85589679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.9568700E-02 (-0.1897412E-02) number of electron 183.9999948 magnetization augmentation part 6.1411959 magnetization Broyden mixing: rms(total) = 0.36204E-01 rms(broyden)= 0.36144E-01 rms(prec ) = 0.44564E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2379 2.6651 2.6651 1.1161 1.1161 0.9325 0.8901 0.8901 0.4330 0.4330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15543.88799734 -Hartree energ DENC = -21862.20640037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23359730 PAW double counting = 19049.31478934 -18904.88686926 entropy T*S EENTRO = 0.05065445 eigenvalues EBANDS = -2171.46578966 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83031527 eV energy without entropy = -382.88096971 energy(sigma->0) = -382.84720008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5724559E-03 (-0.6690821E-03) number of electron 183.9999948 magnetization augmentation part 6.1392134 magnetization Broyden mixing: rms(total) = 0.25556E-01 rms(broyden)= 0.25543E-01 rms(prec ) = 0.32276E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2415 3.0474 2.5615 1.1352 1.1352 0.9381 0.9381 0.9876 0.6188 0.6188 0.4343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15543.88799734 -Hartree energ DENC = -21873.54995508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38162332 PAW double counting = 19037.07866445 -18892.63435226 entropy T*S EENTRO = 0.05038526 eigenvalues EBANDS = -2160.28695635 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83088772 eV energy without entropy = -382.88127298 energy(sigma->0) = -382.84768281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7089810E-02 (-0.8593301E-03) number of electron 183.9999948 magnetization augmentation part 6.1381777 magnetization Broyden mixing: rms(total) = 0.16526E-01 rms(broyden)= 0.16406E-01 rms(prec ) = 0.21561E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2768 3.4986 2.4975 1.3376 1.3376 0.9251 0.9251 1.0159 1.0159 0.5435 0.5435 0.4045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15543.88799734 -Hartree energ DENC = -21882.55617222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47115100 PAW double counting = 19022.38918923 -18877.93919410 entropy T*S EENTRO = 0.05204559 eigenvalues EBANDS = -2151.38469996 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83797753 eV energy without entropy = -382.89002312 energy(sigma->0) = -382.85532606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9510769E-02 (-0.2809979E-03) number of electron 183.9999948 magnetization augmentation part 6.1376655 magnetization Broyden mixing: rms(total) = 0.10980E-01 rms(broyden)= 0.10974E-01 rms(prec ) = 0.14174E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3464 4.1791 2.4504 1.9212 1.1655 1.1655 0.9766 0.9766 0.8681 0.8681 0.5904 0.5904 0.4053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15543.88799734 -Hartree energ DENC = -21890.76822491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52885630 PAW double counting = 19008.93760551 -18864.48221475 entropy T*S EENTRO = 0.05091273 eigenvalues EBANDS = -2143.24412612 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84748830 eV energy without entropy = -382.89840103 energy(sigma->0) = -382.86445921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8555162E-02 (-0.1879485E-03) number of electron 183.9999948 magnetization augmentation part 6.1375228 magnetization Broyden mixing: rms(total) = 0.69678E-02 rms(broyden)= 0.69594E-02 rms(prec ) = 0.89992E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4536 5.1741 2.5991 2.3763 1.1387 1.1210 1.1210 0.9512 0.9512 0.9591 0.9591 0.5701 0.5701 0.4059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15543.88799734 -Hartree energ DENC = -21896.87002272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56401909 PAW double counting = 19002.88414156 -18858.42567183 entropy T*S EENTRO = 0.05076125 eigenvalues EBANDS = -2137.18897376 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.85604346 eV energy without entropy = -382.90680471 energy(sigma->0) = -382.87296388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1003593E-01 (-0.1160668E-03) number of electron 183.9999948 magnetization augmentation part 6.1377425 magnetization Broyden mixing: rms(total) = 0.52030E-02 rms(broyden)= 0.51943E-02 rms(prec ) = 0.62976E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4760 5.7661 2.7520 2.4311 1.1891 1.1402 1.1402 1.0196 1.0196 0.9274 0.9274 0.7919 0.5766 0.5766 0.4067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15543.88799734 -Hartree energ DENC = -21901.03749413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.57092594 PAW double counting = 19002.28541018 -18857.82582497 entropy T*S EENTRO = 0.05126303 eigenvalues EBANDS = -2133.04006238 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86607939 eV energy without entropy = -382.91734242 energy(sigma->0) = -382.88316707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4197242E-02 (-0.3459826E-04) number of electron 183.9999948 magnetization augmentation part 6.1378177 magnetization Broyden mixing: rms(total) = 0.35285E-02 rms(broyden)= 0.35249E-02 rms(prec ) = 0.42863E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4482 5.9221 2.7401 2.4924 1.2657 1.2657 1.1002 1.0281 1.0281 0.9210 0.9210 0.7396 0.7396 0.5763 0.5763 0.4064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15543.88799734 -Hartree energ DENC = -21902.14980099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.57053649 PAW double counting = 19004.84260440 -18860.38288596 entropy T*S EENTRO = 0.05105327 eigenvalues EBANDS = -2131.93148679 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87027663 eV energy without entropy = -382.92132990 energy(sigma->0) = -382.88729439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3003145E-02 (-0.9865546E-05) number of electron 183.9999948 magnetization augmentation part 6.1376691 magnetization Broyden mixing: rms(total) = 0.30570E-02 rms(broyden)= 0.30564E-02 rms(prec ) = 0.37460E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5635 6.6941 3.1009 2.2020 2.2020 1.3437 1.3437 0.9603 0.9603 1.0140 1.0140 0.8860 0.8675 0.8675 0.5764 0.5764 0.4066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15543.88799734 -Hartree energ DENC = -21902.59843880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56925912 PAW double counting = 19008.67704463 -18864.21779943 entropy T*S EENTRO = 0.05114802 eigenvalues EBANDS = -2131.48419625 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87327978 eV energy without entropy = -382.92442780 energy(sigma->0) = -382.89032912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6052237E-02 (-0.4499708E-04) number of electron 183.9999948 magnetization augmentation part 6.1375160 magnetization Broyden mixing: rms(total) = 0.22315E-02 rms(broyden)= 0.22218E-02 rms(prec ) = 0.25674E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6069 7.3595 3.6147 2.3855 2.3855 1.1945 1.1945 0.9419 0.9419 1.1416 1.1416 0.8357 0.8357 0.8936 0.8936 0.5759 0.5759 0.4066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15543.88799734 -Hartree energ DENC = -21903.49938224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55905624 PAW double counting = 19014.63346605 -18870.17347657 entropy T*S EENTRO = 0.05091321 eigenvalues EBANDS = -2130.57961165 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87933201 eV energy without entropy = -382.93024523 energy(sigma->0) = -382.89630308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1460320E-02 (-0.7713176E-05) number of electron 183.9999948 magnetization augmentation part 6.1374425 magnetization Broyden mixing: rms(total) = 0.17740E-02 rms(broyden)= 0.17737E-02 rms(prec ) = 0.19735E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6090 7.5508 3.6745 2.3898 2.3898 1.4106 1.4106 1.0443 1.0443 0.9348 0.9348 1.0080 1.0080 0.8809 0.8809 0.8402 0.5763 0.5763 0.4066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15543.88799734 -Hartree energ DENC = -21903.74940619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55738974 PAW double counting = 19015.31901429 -18870.85911442 entropy T*S EENTRO = 0.05097978 eigenvalues EBANDS = -2130.32935848 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88079233 eV energy without entropy = -382.93177212 energy(sigma->0) = -382.89778559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9777678E-03 (-0.6252987E-05) number of electron 183.9999948 magnetization augmentation part 6.1374745 magnetization Broyden mixing: rms(total) = 0.15205E-02 rms(broyden)= 0.15138E-02 rms(prec ) = 0.17724E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6152 7.6188 4.0556 2.2543 2.2543 1.8874 1.2781 1.1467 1.1467 0.9877 0.9877 1.1307 0.8741 0.8741 0.9657 0.8343 0.8343 0.5763 0.5763 0.4066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15543.88799734 -Hartree energ DENC = -21903.81265367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55539511 PAW double counting = 19013.25254150 -18868.79258919 entropy T*S EENTRO = 0.05118687 eigenvalues EBANDS = -2130.26535366 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88177010 eV energy without entropy = -382.93295697 energy(sigma->0) = -382.89883239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5678402E-03 (-0.1668987E-05) number of electron 183.9999948 magnetization augmentation part 6.1374390 magnetization Broyden mixing: rms(total) = 0.82672E-03 rms(broyden)= 0.82581E-03 rms(prec ) = 0.95600E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6499 8.0195 4.4098 2.5187 2.5187 1.6585 1.6585 1.0375 1.0375 1.1894 1.0890 1.0890 0.9579 0.9579 0.8593 0.8593 0.5764 0.5764 0.4066 0.7891 0.7891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15543.88799734 -Hartree energ DENC = -21903.86137912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55486928 PAW double counting = 19013.22824406 -18868.76857440 entropy T*S EENTRO = 0.05105714 eigenvalues EBANDS = -2130.21625785 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88233794 eV energy without entropy = -382.93339508 energy(sigma->0) = -382.89935699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3757590E-03 (-0.1645096E-05) number of electron 183.9999948 magnetization augmentation part 6.1374344 magnetization Broyden mixing: rms(total) = 0.39554E-03 rms(broyden)= 0.39291E-03 rms(prec ) = 0.47317E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6568 8.1227 4.8616 2.5784 2.5784 1.5940 1.5940 1.3479 1.0693 1.0693 1.1553 1.1553 0.9627 0.9627 0.8312 0.8312 0.8986 0.8102 0.8102 0.5763 0.5763 0.4066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15543.88799734 -Hartree energ DENC = -21903.89075256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55407119 PAW double counting = 19012.79509881 -18868.33525843 entropy T*S EENTRO = 0.05098390 eigenvalues EBANDS = -2130.18655956 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88271370 eV energy without entropy = -382.93369761 energy(sigma->0) = -382.89970834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1858493E-03 (-0.5425375E-06) number of electron 183.9999948 magnetization augmentation part 6.1374337 magnetization Broyden mixing: rms(total) = 0.30409E-03 rms(broyden)= 0.30376E-03 rms(prec ) = 0.36116E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6805 8.3524 5.1556 2.6241 2.6241 1.7746 1.7746 1.0873 1.0873 1.2807 1.1186 1.1186 1.0134 1.0134 1.0370 1.0370 0.8673 0.8673 0.4066 0.5763 0.5763 0.7896 0.7896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15543.88799734 -Hartree energ DENC = -21903.89998214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55393430 PAW double counting = 19012.85206266 -18868.39226400 entropy T*S EENTRO = 0.05100696 eigenvalues EBANDS = -2130.17736028 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88289955 eV energy without entropy = -382.93390651 energy(sigma->0) = -382.89990187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1076409E-03 (-0.3396102E-06) number of electron 183.9999948 magnetization augmentation part 6.1374312 magnetization Broyden mixing: rms(total) = 0.27527E-03 rms(broyden)= 0.27462E-03 rms(prec ) = 0.32457E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7125 8.4847 5.6710 2.9777 2.4841 1.8755 1.8755 1.3438 1.3438 1.0540 1.0540 1.2265 1.2265 0.9684 0.9684 0.4066 0.5763 0.5763 0.8431 0.8431 1.0487 0.8571 0.8571 0.8257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15543.88799734 -Hartree energ DENC = -21903.91198341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55365079 PAW double counting = 19012.79577908 -18868.33599732 entropy T*S EENTRO = 0.05098847 eigenvalues EBANDS = -2130.16514774 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88300719 eV energy without entropy = -382.93399566 energy(sigma->0) = -382.90000335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.8592353E-04 (-0.2674261E-06) number of electron 183.9999948 magnetization augmentation part 6.1374347 magnetization Broyden mixing: rms(total) = 0.15879E-03 rms(broyden)= 0.15868E-03 rms(prec ) = 0.18903E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7238 8.5270 5.9051 3.0220 2.5314 2.1551 2.1551 1.3122 1.3122 1.3056 1.3056 1.0390 1.0390 0.9866 0.9866 0.4066 0.5763 0.5763 0.8496 0.8496 0.9770 0.9770 0.9701 0.8036 0.8036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15543.88799734 -Hartree energ DENC = -21903.91757671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55364994 PAW double counting = 19012.72111244 -18868.26131518 entropy T*S EENTRO = 0.05100459 eigenvalues EBANDS = -2130.15967113 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88309311 eV energy without entropy = -382.93409770 energy(sigma->0) = -382.90009464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3906083E-04 (-0.1497902E-06) number of electron 183.9999948 magnetization augmentation part 6.1374384 magnetization Broyden mixing: rms(total) = 0.11748E-03 rms(broyden)= 0.11691E-03 rms(prec ) = 0.13512E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7346 8.5723 6.1582 3.4798 2.3567 2.3567 1.9635 1.3450 1.3450 1.4294 1.4294 1.0528 1.0528 0.9722 0.9722 0.4066 0.5763 0.5763 0.8437 0.8437 1.0730 1.0730 0.9438 0.9438 0.7994 0.7994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15543.88799734 -Hartree energ DENC = -21903.92813189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55370292 PAW double counting = 19012.73153799 -18868.27173226 entropy T*S EENTRO = 0.05101889 eigenvalues EBANDS = -2130.14923077 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88313218 eV energy without entropy = -382.93415106 energy(sigma->0) = -382.90013847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1913445E-04 (-0.9470313E-07) number of electron 183.9999948 magnetization augmentation part 6.1374376 magnetization Broyden mixing: rms(total) = 0.16814E-03 rms(broyden)= 0.16799E-03 rms(prec ) = 0.18698E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7709 8.6764 6.3040 3.7582 2.5528 2.5528 2.0420 2.0420 1.3267 1.3267 1.0418 1.0418 1.2263 1.1439 1.1439 0.9792 0.9792 1.0673 1.0673 0.4066 0.5763 0.5763 0.8521 0.8521 0.8169 0.8169 0.8746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15543.88799734 -Hartree energ DENC = -21903.93692239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55384637 PAW double counting = 19012.72256017 -18868.26275030 entropy T*S EENTRO = 0.05102001 eigenvalues EBANDS = -2130.14060810 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88315131 eV energy without entropy = -382.93417132 energy(sigma->0) = -382.90015798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1239506E-04 (-0.6099487E-07) number of electron 183.9999948 magnetization augmentation part 6.1374384 magnetization Broyden mixing: rms(total) = 0.57051E-04 rms(broyden)= 0.56706E-04 rms(prec ) = 0.63734E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7693 8.6968 6.6620 4.1590 2.6415 2.5398 1.9887 1.9887 1.3155 1.3155 1.0530 1.0530 1.1917 1.1917 0.9807 0.9807 1.1359 1.1177 1.1177 0.4066 0.5763 0.5763 0.8513 0.8513 0.8856 0.8856 0.8046 0.8046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15543.88799734 -Hartree energ DENC = -21903.94319388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55386074 PAW double counting = 19012.72913624 -18868.26935493 entropy T*S EENTRO = 0.05100997 eigenvalues EBANDS = -2130.13432479 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88316370 eV energy without entropy = -382.93417367 energy(sigma->0) = -382.90016703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4720196E-05 (-0.2887951E-07) number of electron 183.9999948 magnetization augmentation part 6.1374384 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15543.88799734 -Hartree energ DENC = -21903.94517997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55387331 PAW double counting = 19012.76605250 -18868.30627518 entropy T*S EENTRO = 0.05101144 eigenvalues EBANDS = -2130.13235346 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88316843 eV energy without entropy = -382.93417987 energy(sigma->0) = -382.90017224 -------------------------------------------------------------------------------------------------------- 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 -57.5345 2 -57.3867 3 -57.9360 4 -57.6177 5 -57.5593 6 -58.0843 7 -93.0042 8 -93.4795 9 -92.9518 10 -92.7141 11 -92.7695 12 -93.1156 13 -93.5946 14 -93.1339 15 -92.8047 16 -92.7397 17 -79.3226 18 -79.6461 19 -80.3963 20 -80.2062 21 -79.5464 22 -79.7539 23 -80.5376 24 -80.3081 25 -71.9005 26 -72.2517 27 -72.1829 28 -71.9274 29 -72.1401 30 -72.2850 31 -41.6626 32 -41.5670 33 -43.3669 34 -41.1829 35 -41.1363 36 -41.2446 37 -41.7360 38 -41.7688 39 -41.7019 40 -44.7142 41 -44.6467 42 -39.6288 43 -39.7291 44 -39.7181 45 -39.5566 46 -39.7449 47 -39.8332 48 -42.9236 49 -42.9410 50 -42.9322 51 -42.9801 52 -41.8239 53 -41.7141 54 -43.4606 55 -41.3693 56 -41.4620 57 -41.4205 58 -41.8798 59 -41.8940 60 -41.8391 61 -44.8530 62 -44.7761 63 -39.9549 64 -39.8485 65 -39.8397 66 -39.8216 67 -39.6875 68 -39.7773 69 -42.8912 70 -42.8630 71 -43.0008 72 -43.0108 E-fermi : -5.1567 XC(G=0): -1.0171 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1091 2.00000 2 -24.9679 2.00000 3 -24.5649 2.00000 4 -24.4094 2.00000 5 -24.1089 2.00000 6 -24.0285 2.00000 7 -23.5678 2.00000 8 -23.4935 2.00000 9 -20.6798 2.00000 10 -20.4832 2.00000 11 -20.3592 2.00000 12 -20.2960 2.00000 13 -19.5350 2.00000 14 -19.4311 2.00000 15 -17.3722 2.00000 16 -17.1929 2.00000 17 -16.9056 2.00000 18 -16.6628 2.00000 19 -16.4218 2.00000 20 -16.2387 2.00000 21 -13.7102 2.00000 22 -13.5503 2.00000 23 -13.3825 2.00000 24 -13.1685 2.00000 25 -12.7663 2.00000 26 -12.7463 2.00000 27 -12.5795 2.00000 28 -12.4690 2.00000 29 -12.2451 2.00000 30 -12.0336 2.00000 31 -11.6859 2.00000 32 -11.5637 2.00000 33 -11.4182 2.00000 34 -11.4029 2.00000 35 -11.3533 2.00000 36 -11.2980 2.00000 37 -10.5459 2.00000 38 -10.4880 2.00000 39 -10.3374 2.00000 40 -10.1451 2.00000 41 -10.0840 2.00000 42 -9.9268 2.00000 43 -9.8897 2.00000 44 -9.7506 2.00000 45 -9.7350 2.00000 46 -9.6423 2.00000 47 -9.5691 2.00000 48 -9.5389 2.00000 49 -9.4917 2.00000 50 -9.3792 2.00000 51 -9.2770 2.00000 52 -9.2276 2.00000 53 -9.1005 2.00000 54 -9.0491 2.00000 55 -9.0130 2.00000 56 -8.8662 2.00000 57 -8.8482 2.00000 58 -8.6792 2.00000 59 -8.6130 2.00000 60 -8.5947 2.00000 61 -8.4877 2.00000 62 -8.3073 2.00000 63 -8.2055 2.00000 64 -8.1579 2.00000 65 -8.1380 2.00000 66 -8.0135 2.00000 67 -7.9272 2.00000 68 -7.8557 2.00000 69 -7.7898 2.00000 70 -7.7495 2.00000 71 -7.5258 2.00000 72 -7.4287 2.00000 73 -7.4228 2.00000 74 -7.3206 2.00000 75 -7.1778 2.00000 76 -7.1124 2.00000 77 -7.0446 2.00000 78 -6.9840 2.00000 79 -6.8819 2.00000 80 -6.8008 2.00000 81 -6.7884 2.00000 82 -6.6551 2.00000 83 -6.6155 2.00000 84 -6.4822 2.00000 85 -6.0652 2.00000 86 -6.0253 2.00000 87 -5.8824 2.00000 88 -5.7965 2.00006 89 -5.4415 2.06175 90 -5.3706 2.06179 91 -5.3256 2.00110 92 -5.2850 1.87530 93 -0.8388 -0.00000 94 -0.7400 -0.00000 95 -0.4154 -0.00000 96 -0.2725 -0.00000 97 -0.1920 -0.00000 98 -0.1051 -0.00000 99 -0.0218 -0.00000 100 0.0099 -0.00000 101 0.1662 -0.00000 102 0.2270 0.00000 103 0.2704 0.00000 104 0.3409 0.00000 105 0.3880 0.00000 106 0.4211 0.00000 107 0.5194 0.00000 108 0.5659 0.00000 109 0.5762 0.00000 110 0.6212 0.00000 111 0.6728 0.00000 112 0.6804 0.00000 113 0.7013 0.00000 114 0.7296 0.00000 115 0.7696 0.00000 116 0.7988 0.00000 117 0.8155 0.00000 118 0.8337 0.00000 119 0.8528 0.00000 120 0.8914 0.00000 121 0.9098 0.00000 122 0.9455 0.00000 123 0.9877 0.00000 124 1.0461 0.00000 125 1.0730 0.00000 126 1.0951 0.00000 127 1.1258 0.00000 128 1.1427 0.00000 129 1.1606 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.533 17.994 0.002 0.004 -0.002 -0.006 -0.013 0.005 0.001 0.002 -4.314 0.001 -0.003 8.441 -0.003 0.005 0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.002 -0.001 -0.002 -0.003 0.001 -4.307 0.005 -0.002 8.429 -0.004 -0.006 8.441 -0.003 0.005 -18.652 0.005 -0.010 -0.010 -0.013 -0.003 8.436 -0.002 0.005 -18.643 0.003 0.004 0.005 0.005 -0.002 8.429 -0.010 0.003 -18.630 total augmentation occupancy for first ion, spin component: 1 7.256 -3.075 0.099 0.201 -0.035 0.015 0.031 -0.006 -3.075 1.331 -0.074 -0.159 0.035 -0.008 -0.017 0.004 0.099 -0.074 1.591 -0.000 -0.005 0.137 -0.003 0.005 0.201 -0.159 -0.000 1.587 0.002 -0.003 0.131 -0.002 -0.035 0.035 -0.005 0.002 1.603 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4704.68152 4842.18442 5997.00944 707.62075 -491.89941 1143.58595 Hartree 6660.24068 6963.98839 8279.71879 628.26023 -423.14214 1118.11531 E(xc) -723.96160 -724.44078 -724.20402 0.14078 -0.29688 -0.09261 Local -13352.77841-13795.87235-16248.80232 -1333.19540 895.19393 -2268.10577 n-local -65.20975 -60.79606 -63.57762 -0.72505 0.20666 -1.98722 augment 10.79915 10.06380 9.97440 -0.26851 1.35808 0.04462 Kinetic 2748.92012 2741.32118 2724.50948 1.07819 18.89011 10.74958 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.5455445 -10.7886695 -12.6091085 2.9109842 0.3103505 2.3098744 in kB -0.8091965 -1.9205957 -2.2446698 0.5182125 0.0552485 0.4112032 external PRESSURE = -1.6581540 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.107E+03 -.310E+02 -.107E+03 -.106E+03 0.296E+02 0.103E+03 -.122E+01 0.136E+01 0.328E+01 -.157E-05 -.132E-04 0.554E-04 0.658E+02 0.185E+03 0.284E+02 -.655E+02 -.181E+03 -.282E+02 -.326E+00 -.307E+01 -.274E+00 0.426E-04 -.337E-04 0.173E-04 0.160E+03 0.112E+03 0.252E+02 -.159E+03 -.109E+03 -.250E+02 -.166E+01 -.260E+01 -.239E+00 -.142E-04 0.117E-04 0.789E-05 -.155E+03 -.344E+02 -.101E+03 0.153E+03 0.352E+02 0.983E+02 0.165E+01 -.112E+01 0.258E+01 -.201E-04 0.984E-05 -.118E-04 0.527E+02 -.816E+02 -.126E+03 -.499E+02 0.825E+02 0.126E+03 -.323E+01 -.928E+00 0.211E-01 -.776E-04 0.413E-04 -.281E-04 0.501E+02 -.155E+03 -.621E+02 -.481E+02 0.153E+03 0.609E+02 -.204E+01 0.170E+01 0.115E+01 -.376E-04 -.827E-04 0.591E-04 0.939E+02 0.564E+02 0.933E+00 -.960E+02 -.581E+02 -.232E+01 0.200E+01 0.166E+01 0.137E+01 -.134E-04 -.519E-04 -.914E-04 0.124E+03 0.232E+02 -.210E+02 -.124E+03 -.261E+02 0.227E+02 0.643E-01 0.283E+01 -.173E+01 -.366E-04 0.302E-04 0.685E-04 -.474E+01 -.161E+03 0.221E+02 0.607E+01 0.163E+03 -.238E+02 -.127E+01 -.188E+01 0.171E+01 0.274E-03 0.265E-04 0.144E-04 -.363E+02 0.108E+03 0.782E+02 0.374E+02 -.108E+03 -.785E+02 -.151E+01 -.127E+01 -.609E-01 -.828E-04 0.883E-04 -.176E-04 0.276E+02 0.167E+03 -.855E+02 -.279E+02 -.168E+03 0.864E+02 0.386E+00 0.219E+01 -.119E+01 0.445E-04 0.457E-04 -.128E-03 -.724E+02 -.586E+02 -.439E+02 0.707E+02 0.619E+02 0.459E+02 0.190E+01 -.326E+01 -.245E+01 -.491E-04 0.623E-04 -.624E-04 -.435E+02 -.972E+02 -.514E+02 0.424E+02 0.966E+02 0.543E+02 0.118E+01 0.470E+00 -.278E+01 0.655E-05 -.807E-04 -.634E-05 -.221E+03 0.105E+03 0.533E+02 0.223E+03 -.108E+03 -.548E+02 -.219E+01 0.276E+01 0.160E+01 0.105E-03 0.466E-04 -.460E-04 0.424E+02 0.110E+03 0.942E+02 -.443E+02 -.111E+03 -.959E+02 0.193E+01 0.482E+00 0.180E+01 -.210E-03 0.153E-03 0.259E-04 0.572E+02 0.123E+03 -.106E+03 -.587E+02 -.122E+03 0.108E+03 0.152E+01 -.122E+00 -.216E+01 -.683E-04 -.287E-05 -.186E-05 -.717E+02 -.637E+02 0.266E+03 0.108E+03 0.608E+02 -.276E+03 -.360E+02 0.290E+01 0.105E+02 0.111E-03 -.455E-04 0.275E-04 0.968E+02 -.578E+02 -.108E+03 -.104E+03 0.550E+02 0.126E+03 0.680E+01 0.285E+01 -.180E+02 0.233E-03 -.288E-04 0.229E-04 0.750E+02 -.113E+03 0.244E+03 -.412E+02 0.104E+03 -.242E+03 -.338E+02 0.842E+01 -.180E+01 -.117E-04 -.797E-04 -.873E-05 0.244E+03 -.228E+03 -.520E+02 -.228E+03 0.261E+03 0.434E+02 -.158E+02 -.332E+02 0.859E+01 0.434E-04 -.416E-04 0.868E-04 -.384E+02 0.797E+01 0.297E+03 0.211E+02 -.361E+02 -.313E+03 0.175E+02 0.285E+02 0.157E+02 -.608E-04 -.786E-05 -.113E-03 -.236E+03 0.532E+02 -.730E+02 0.240E+03 -.534E+02 0.859E+02 -.381E+01 -.341E-01 -.130E+02 0.241E-05 0.872E-04 -.790E-04 -.914E+02 -.123E+03 0.257E+03 0.809E+02 0.892E+02 -.263E+03 0.106E+02 0.334E+02 0.557E+01 -.177E-04 -.137E-03 -.666E-04 -.318E+03 -.181E+03 -.242E+02 0.345E+03 0.167E+03 0.932E+00 -.269E+02 0.140E+02 0.232E+02 -.595E-04 -.189E-03 0.349E-05 0.167E+02 0.637E+02 -.194E+02 -.172E+02 -.654E+02 0.206E+02 0.644E+00 0.168E+01 -.131E+01 0.975E-04 0.805E-04 -.261E-05 0.106E+03 0.409E+02 -.211E+03 -.105E+03 -.557E+02 0.214E+03 -.103E+01 0.148E+02 -.339E+01 0.118E-04 0.134E-03 -.130E-03 0.375E+02 -.140E+03 0.104E+03 -.540E+02 0.143E+03 -.116E+03 0.163E+02 -.309E+01 0.121E+02 -.317E-03 -.230E-04 -.128E-03 -.586E+02 0.139E+03 0.265E+01 0.572E+02 -.140E+03 -.225E+01 0.140E+01 0.638E+00 -.496E+00 -.340E-04 0.768E-04 0.191E-04 -.842E+02 0.852E+02 -.217E+03 0.714E+02 -.905E+02 0.223E+03 0.130E+02 0.523E+01 -.536E+01 0.288E-04 0.226E-04 -.499E-04 -.803E+02 0.189E+03 0.104E+03 0.664E+02 -.190E+03 -.110E+03 0.139E+02 0.125E+01 0.601E+01 0.284E-04 0.109E-03 0.902E-04 0.460E+02 0.279E+02 -.720E+02 -.476E+02 -.305E+02 0.762E+02 0.162E+01 0.270E+01 -.421E+01 -.150E-05 0.357E-05 0.170E-04 0.113E+02 -.740E+02 -.428E+02 -.101E+02 0.788E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 -.249E-05 -.100E-04 0.154E-04 0.473E+02 -.467E+02 0.779E+02 -.534E+02 0.501E+02 -.818E+02 0.612E+01 -.338E+01 0.393E+01 0.499E-04 -.243E-04 0.142E-04 0.287E+02 0.637E+02 -.495E+02 -.294E+02 -.660E+02 0.543E+02 0.718E+00 0.230E+01 -.481E+01 0.175E-04 -.225E-05 -.883E-05 -.338E+02 0.606E+02 0.342E+02 0.385E+02 -.625E+02 -.362E+02 -.465E+01 0.190E+01 0.197E+01 0.329E-05 -.609E-05 0.128E-04 0.513E+02 0.586E+02 0.414E+02 -.551E+02 -.603E+02 -.447E+02 0.386E+01 0.171E+01 0.327E+01 0.253E-04 -.450E-05 0.108E-04 0.733E+02 0.143E+02 0.469E+02 -.772E+02 -.138E+02 -.506E+02 0.389E+01 -.555E+00 0.367E+01 -.139E-05 0.281E-05 -.681E-05 0.582E+02 0.405E+02 -.475E+02 -.605E+02 -.423E+02 0.520E+02 0.227E+01 0.178E+01 -.450E+01 -.386E-05 0.539E-05 0.192E-04 0.461E+01 0.678E+02 0.278E+02 -.136E+01 -.717E+02 -.295E+02 -.325E+01 0.393E+01 0.174E+01 0.912E-05 -.545E-05 -.657E-05 0.660E+02 -.598E+02 0.935E+02 -.706E+02 0.638E+02 -.991E+02 0.458E+01 -.397E+01 0.566E+01 -.111E-04 -.185E-06 -.254E-04 0.115E+03 0.382E+00 -.451E+02 -.122E+03 -.225E+01 0.484E+02 0.734E+01 0.187E+01 -.336E+01 0.451E-04 0.702E-05 0.193E-05 -.603E+01 -.346E+02 0.509E+02 0.699E+01 0.354E+02 -.538E+02 -.110E+01 -.864E+00 0.289E+01 0.357E-04 -.613E-05 0.284E-04 0.121E+02 -.633E+02 -.291E+02 -.122E+02 0.657E+02 0.310E+02 0.202E-01 -.240E+01 -.189E+01 0.299E-04 -.169E-04 -.123E-05 -.589E+01 0.370E+02 -.102E+02 0.746E+01 -.387E+02 0.118E+02 -.156E+01 0.190E+01 -.169E+01 -.529E-04 0.266E-04 -.226E-04 -.263E+01 0.264E+02 0.579E+02 0.271E+01 -.273E+02 -.603E+02 -.275E+00 0.859E+00 0.279E+01 -.171E-04 0.277E-04 0.283E-04 0.290E+02 0.609E+02 -.257E+01 -.311E+02 -.631E+02 0.132E+01 0.195E+01 0.205E+01 0.132E+01 0.212E-04 0.113E-04 -.106E-04 -.133E+02 0.442E+02 -.343E+02 0.158E+02 -.456E+02 0.355E+02 -.252E+01 0.140E+01 -.119E+01 -.152E-04 0.216E-04 -.421E-04 0.879E+02 -.191E+02 -.268E+02 -.945E+02 0.213E+02 0.256E+02 0.669E+01 -.223E+01 0.119E+01 -.376E-04 0.280E-04 -.157E-04 -.174E+02 -.433E+02 -.797E+02 0.207E+02 0.475E+02 0.843E+02 -.340E+01 -.419E+01 -.465E+01 0.223E-04 0.504E-04 0.101E-04 -.450E+02 -.314E+02 0.604E+02 0.517E+02 0.332E+02 -.641E+02 -.634E+01 -.140E+01 0.354E+01 -.550E-04 -.553E-05 -.684E-06 0.162E+02 -.602E+02 -.616E+02 -.164E+02 0.638E+02 0.682E+02 0.429E+00 -.320E+01 -.653E+01 -.295E-04 -.244E-04 -.374E-04 -.205E+02 -.110E+02 -.860E+02 0.197E+02 0.110E+02 0.912E+02 0.114E+01 0.123E+00 -.513E+01 -.799E-05 0.739E-05 0.148E-05 -.972E+02 0.160E+02 -.710E+01 0.102E+03 -.177E+02 0.640E+01 -.492E+01 0.190E+01 0.854E+00 -.161E-04 0.372E-05 -.630E-05 -.372E+02 -.610E+02 0.804E+02 0.398E+02 0.671E+02 -.834E+02 -.289E+01 -.639E+01 0.326E+01 -.166E-04 -.246E-04 -.117E-04 0.101E+02 -.103E+02 -.857E+02 -.102E+02 0.981E+01 0.903E+02 0.331E+00 0.681E+00 -.514E+01 -.185E-04 0.166E-04 0.333E-05 0.257E+02 0.302E+02 -.173E+01 -.283E+02 -.344E+02 -.128E+00 0.187E+01 0.447E+01 0.221E+01 -.319E-04 0.186E-04 -.120E-04 0.405E+02 -.665E+02 -.781E+01 -.430E+02 0.701E+02 0.658E+01 0.262E+01 -.418E+01 0.145E+01 -.185E-04 -.102E-04 -.175E-05 0.104E+02 -.831E+02 0.142E+02 -.106E+02 0.880E+02 -.164E+02 0.170E+00 -.493E+01 0.213E+01 -.869E-05 -.298E-04 0.128E-04 0.325E+01 -.371E+02 -.736E+02 -.301E+01 0.377E+02 0.789E+02 -.221E+00 -.578E+00 -.533E+01 -.722E-05 -.171E-04 0.363E-04 0.613E+02 -.172E+02 0.194E+00 -.660E+02 0.148E+02 -.131E+01 0.477E+01 0.230E+01 0.110E+01 -.152E-04 -.248E-04 0.717E-05 -.360E+02 -.896E+02 0.876E+02 0.380E+02 0.959E+02 -.927E+02 -.200E+01 -.628E+01 0.504E+01 -.619E-05 -.321E-04 -.217E-04 -.381E+02 -.907E+02 -.720E+02 0.384E+02 0.968E+02 0.779E+02 -.278E+00 -.600E+01 -.581E+01 -.766E-05 -.421E-04 0.371E-05 -.492E+02 0.153E+02 0.527E+02 0.499E+02 -.155E+02 -.558E+02 -.713E+00 0.104E+00 0.302E+01 0.259E-04 0.242E-04 -.164E-04 -.743E+02 0.263E+02 -.193E+02 0.768E+02 -.272E+02 0.210E+02 -.245E+01 0.790E+00 -.175E+01 0.308E-04 0.821E-06 -.488E-05 0.351E+02 0.481E+02 0.176E+01 -.377E+02 -.495E+02 -.758E+00 0.264E+01 0.134E+01 -.992E+00 -.568E-04 0.532E-05 0.853E-05 0.422E+01 0.344E+01 0.554E+02 -.477E+01 -.163E+01 -.579E+02 0.546E+00 -.180E+01 0.250E+01 -.323E-04 0.366E-04 -.121E-04 0.294E+02 -.136E+00 -.332E+02 -.317E+02 0.217E+01 0.335E+02 0.232E+01 -.204E+01 -.258E+00 -.333E-04 0.171E-04 -.116E-04 0.154E+02 0.605E+02 -.260E+02 -.165E+02 -.633E+02 0.264E+02 0.112E+01 0.285E+01 -.383E+00 -.175E-04 -.110E-04 -.106E-04 -.308E+02 -.570E+02 -.572E+02 0.321E+02 0.638E+02 0.589E+02 -.123E+01 -.686E+01 -.170E+01 0.756E-06 0.233E-04 0.668E-06 -.781E+02 0.580E+02 -.462E+02 0.836E+02 -.620E+02 0.478E+02 -.560E+01 0.409E+01 -.153E+01 0.161E-04 -.396E-05 -.111E-04 -.719E+02 0.125E+02 0.655E+02 0.771E+02 -.110E+02 -.703E+02 -.515E+01 -.154E+01 0.477E+01 0.827E-04 0.474E-04 -.580E-04 -.365E+02 0.844E+02 -.324E+02 0.385E+02 -.898E+02 0.367E+02 -.193E+01 0.538E+01 -.430E+01 0.256E-04 -.568E-04 0.771E-04 ----------------------------------------------------------------------------------------------- 0.347E+02 -.554E+02 -.323E+02 -.185E-12 0.711E-13 0.121E-12 -.347E+02 0.554E+02 0.323E+02 -.164E-03 0.235E-03 -.521E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.72359 10.50476 5.10961 -0.028544 -0.005859 -0.011995 8.28420 7.90127 4.37921 0.001247 -0.020148 0.005094 4.37762 9.07961 3.62880 0.012630 0.003227 0.005686 19.20812 12.85662 7.08102 -0.085987 -0.357407 -0.007969 16.42354 11.70075 7.32150 -0.430296 -0.024135 0.070835 17.58465 15.55003 7.07671 0.016795 -0.005115 -0.001524 8.34004 9.76509 4.48234 -0.075698 -0.009486 -0.015923 5.32484 10.67410 3.89611 -0.033789 -0.003339 -0.008612 11.06460 10.75397 5.61430 0.061392 -0.094715 0.000799 13.66050 9.44246 5.52309 -0.371641 -0.620479 -0.356613 11.49589 8.38224 7.50934 0.114493 0.239819 -0.266997 18.02990 11.57698 6.43621 0.157909 0.007431 -0.376725 19.02715 14.56689 6.39820 0.093751 -0.190683 0.048072 18.81518 8.46189 6.30261 -0.029343 0.456800 0.160755 16.85983 6.45166 5.25038 0.046202 0.018315 0.062013 16.71189 7.36762 8.18164 0.010799 0.014770 0.055043 8.71856 10.42178 3.01371 -0.020903 0.003820 -0.029510 9.52396 10.18096 5.55246 -0.210794 0.041637 0.049269 6.05898 11.19649 2.48338 -0.016330 0.020949 -0.023578 4.26240 11.89420 4.30127 -0.042062 -0.003712 0.020556 17.79238 11.71214 4.78675 0.132017 0.375402 0.158638 18.52674 10.03837 6.71755 0.274980 -0.272049 0.029638 18.88585 14.32606 4.74686 0.028422 0.106535 -0.029540 20.44659 15.39110 6.63541 0.116628 0.253013 -0.077559 12.06782 9.46057 6.23718 0.120274 -0.073177 -0.100481 10.63666 9.16235 8.78365 -0.026023 0.019189 0.037588 14.03675 11.11735 5.41803 -0.177708 -0.351446 0.094105 17.44543 7.43994 6.58334 -0.004334 -0.056793 -0.095200 17.77476 7.74517 9.47729 0.183689 -0.087517 0.086934 17.90960 5.19900 4.68824 0.000655 -0.006982 0.024226 6.37664 9.93224 5.98704 -0.002609 0.000719 -0.000499 6.96085 11.52088 5.47207 0.004444 -0.000592 -0.004718 7.95411 10.82881 2.55380 0.012927 -0.007525 0.002798 8.12890 7.44000 5.36631 -0.004108 0.005047 -0.001938 9.23538 7.51923 3.97774 -0.002932 0.005435 0.001596 7.48099 7.55971 3.70850 -0.000390 -0.002224 -0.000607 3.58202 9.20409 2.87854 -0.003482 0.000785 -0.006054 3.91151 8.72599 4.56227 -0.000100 0.004468 -0.004785 5.04915 8.28253 3.27543 -0.004641 -0.002379 -0.001811 5.50187 11.65424 1.83331 0.012495 -0.012618 0.023877 3.41096 11.64580 4.69325 0.030317 -0.000599 -0.010880 11.55688 11.14172 4.26655 -0.144141 -0.004407 -0.011708 11.05744 11.92673 6.54336 0.007032 -0.025733 -0.037809 14.46481 8.49117 6.37136 0.015707 0.226848 -0.135340 13.79358 8.98116 4.08075 -0.186420 -0.041280 0.362442 10.56187 7.40437 6.89557 -0.088522 -0.116347 0.066547 12.70247 7.71924 8.07908 -0.028680 -0.013135 0.014364 9.68815 9.49247 8.60888 0.077835 0.001311 0.053877 11.12397 9.77408 9.43849 -0.080702 -0.061653 -0.076752 14.91383 11.30641 4.95211 0.366913 0.465944 -0.225224 13.99625 11.55666 6.33134 0.225946 0.373470 0.105616 18.97246 12.83766 8.15973 0.358798 0.135112 0.038145 20.22577 12.47436 6.90326 0.134083 0.244122 0.154366 18.17023 12.53945 4.39306 -0.229584 -0.362754 0.278829 16.36958 11.56217 8.42531 0.266920 0.142831 -0.530209 16.02800 10.78156 6.85024 -0.701152 0.255317 0.354669 15.84733 12.60273 7.00572 0.131910 -0.550576 0.223004 17.56267 16.55830 6.63571 -0.004411 0.020797 -0.010235 17.64530 15.66436 8.17012 0.018698 -0.008374 0.007703 16.62033 15.07208 6.84959 0.014650 -0.027269 -0.015902 19.12006 15.07591 4.17702 -0.014917 -0.005358 -0.049628 20.45016 16.08173 7.31277 0.043793 0.103991 0.041144 19.15198 8.38071 4.85337 0.021199 -0.065676 -0.071267 19.98703 8.07348 7.13104 0.063988 -0.098066 0.006884 15.60894 5.81382 5.74401 -0.027734 -0.021922 0.010671 16.61445 7.31228 4.06159 -0.004570 0.017253 -0.023677 15.60786 8.36012 8.30463 0.002909 -0.000493 0.020073 16.18963 5.98119 8.35289 0.011502 -0.012992 -0.000909 17.95921 8.71901 9.70813 0.004575 -0.058462 -0.004392 18.58626 7.16277 9.68563 -0.103981 0.106342 -0.021563 18.64831 5.42174 4.02512 -0.003128 -0.004990 0.000754 18.19513 4.44171 5.30626 -0.008869 0.017767 -0.028479 ----------------------------------------------------------------------------------- total drift: 0.006539 -0.012130 -0.039418 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.8831684251 eV energy without entropy= -382.9341798699 energy(sigma->0) = -382.90017224 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.493 0.013 2.178 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.673 1.506 0.013 2.192 5 0.671 1.505 0.017 2.193 6 0.671 1.505 0.017 2.193 7 0.667 0.963 0.336 1.966 8 0.672 0.959 0.318 1.949 9 0.679 0.963 0.269 1.911 10 0.683 0.985 0.237 1.904 11 0.679 0.981 0.234 1.894 12 0.669 0.973 0.345 1.986 13 0.673 0.966 0.323 1.962 14 0.674 0.963 0.272 1.909 15 0.679 0.980 0.235 1.894 16 0.680 0.982 0.238 1.900 17 1.244 2.950 0.010 4.204 18 1.237 2.975 0.005 4.217 19 1.242 2.953 0.010 4.204 20 1.245 2.944 0.010 4.199 21 1.244 2.936 0.010 4.190 22 1.233 2.979 0.004 4.216 23 1.243 2.951 0.010 4.204 24 1.245 2.948 0.011 4.204 25 0.974 2.191 0.006 3.171 26 0.963 2.233 0.014 3.210 27 0.978 2.230 0.016 3.224 28 0.975 2.195 0.006 3.175 29 0.961 2.240 0.014 3.215 30 0.964 2.233 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.152 44 0.150 0.001 0.000 0.151 45 0.148 0.001 0.000 0.149 46 0.153 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.160 0.004 0.000 0.164 49 0.160 0.004 0.000 0.164 50 0.162 0.004 0.000 0.167 51 0.163 0.004 0.000 0.167 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.161 54 0.145 0.006 0.000 0.151 55 0.158 0.002 0.000 0.160 56 0.161 0.002 0.000 0.163 57 0.159 0.002 0.000 0.161 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.162 63 0.152 0.001 0.000 0.153 64 0.153 0.001 0.000 0.154 65 0.152 0.001 0.000 0.153 66 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 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 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.12 55.80 3.05 91.96 total amount of memory used by VASP MPI-rank0 563065. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8033. 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): 709.895 User time (sec): 632.803 System time (sec): 77.092 Elapsed time (sec): 711.406 Maximum memory used (kb): 1304656. Average memory used (kb): N/A Minor page faults: 376590 Major page faults: 0 Voluntary context switches: 12718