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 11:37:02 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 0.218 0.526 0.330- 31 1.10 32 1.10 8 1.85 7 1.87 2 0.270 0.396 0.284- 34 1.10 35 1.10 36 1.10 7 1.86 3 0.140 0.455 0.232- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.653 0.643 0.482- 53 1.10 52 1.10 13 1.87 12 1.88 5 0.561 0.582 0.517- 57 1.09 55 1.09 56 1.12 12 1.86 6 0.593 0.775 0.480- 59 1.10 60 1.10 58 1.10 13 1.89 7 0.271 0.489 0.288- 18 1.65 17 1.65 2 1.86 1 1.87 8 0.171 0.535 0.250- 20 1.67 19 1.68 1 1.85 3 1.87 9 0.360 0.538 0.364- 42 1.49 43 1.50 18 1.63 25 1.74 10 0.444 0.470 0.345- 44 1.49 45 1.51 25 1.73 27 1.74 11 0.377 0.420 0.489- 46 1.48 47 1.49 26 1.72 25 1.76 12 0.612 0.577 0.445- 22 1.64 21 1.67 5 1.86 4 1.88 13 0.643 0.728 0.435- 24 1.66 23 1.67 4 1.87 6 1.89 14 0.635 0.422 0.431- 64 1.48 63 1.50 22 1.63 28 1.75 15 0.568 0.322 0.361- 65 1.49 66 1.50 30 1.73 28 1.75 16 0.563 0.367 0.556- 67 1.49 68 1.50 29 1.72 28 1.78 17 0.284 0.519 0.189- 33 0.98 7 1.65 18 0.309 0.513 0.362- 9 1.63 7 1.65 19 0.196 0.562 0.157- 40 0.97 8 1.68 20 0.136 0.595 0.279- 41 0.97 8 1.67 21 0.594 0.587 0.340- 54 0.98 12 1.67 22 0.631 0.501 0.458- 14 1.63 12 1.64 23 0.638 0.716 0.325- 61 0.97 13 1.67 24 0.688 0.775 0.449- 62 0.97 13 1.66 25 0.393 0.471 0.400- 10 1.73 9 1.74 11 1.76 26 0.349 0.459 0.575- 48 1.02 49 1.02 11 1.72 27 0.451 0.555 0.326- 51 1.01 50 1.04 10 1.74 28 0.588 0.372 0.448- 15 1.75 14 1.75 16 1.78 29 0.599 0.386 0.642- 70 1.00 69 1.01 16 1.72 30 0.602 0.259 0.321- 72 1.02 71 1.02 15 1.73 31 0.207 0.498 0.389- 1 1.10 32 0.227 0.577 0.354- 1 1.10 33 0.260 0.542 0.160- 17 0.98 34 0.265 0.372 0.349- 2 1.10 35 0.302 0.376 0.257- 2 1.10 36 0.244 0.379 0.239- 2 1.10 37 0.114 0.462 0.182- 3 1.10 38 0.124 0.438 0.294- 3 1.10 39 0.162 0.414 0.209- 3 1.10 40 0.177 0.584 0.113- 19 0.97 41 0.108 0.581 0.305- 20 0.97 42 0.376 0.558 0.274- 9 1.49 43 0.363 0.596 0.427- 9 1.50 44 0.478 0.439 0.404- 10 1.49 45 0.447 0.434 0.257- 10 1.51 46 0.345 0.369 0.455- 11 1.48 47 0.417 0.388 0.528- 11 1.49 48 0.317 0.475 0.565- 26 1.02 49 0.364 0.490 0.619- 26 1.02 50 0.484 0.568 0.314- 27 1.04 51 0.438 0.587 0.371- 27 1.01 52 0.646 0.644 0.554- 4 1.10 53 0.688 0.632 0.475- 4 1.10 54 0.608 0.624 0.307- 21 0.98 55 0.567 0.588 0.588- 5 1.09 56 0.547 0.531 0.506- 5 1.12 57 0.538 0.618 0.492- 5 1.09 58 0.592 0.826 0.451- 6 1.10 59 0.595 0.782 0.553- 6 1.10 60 0.560 0.752 0.465- 6 1.10 61 0.643 0.753 0.286- 23 0.97 62 0.688 0.807 0.498- 24 0.97 63 0.644 0.416 0.333- 14 1.50 64 0.673 0.399 0.485- 14 1.48 65 0.526 0.290 0.393- 15 1.49 66 0.560 0.365 0.280- 15 1.50 67 0.526 0.416 0.565- 16 1.49 68 0.546 0.297 0.566- 16 1.50 69 0.604 0.434 0.658- 29 1.01 70 0.626 0.358 0.656- 29 1.00 71 0.627 0.270 0.276- 30 1.02 72 0.611 0.220 0.361- 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) 0.217936860 0.526210130 0.330131020 0.270444040 0.395580210 0.283676400 0.140098190 0.454978310 0.231808280 0.652748970 0.642871420 0.482073180 0.561419480 0.581605540 0.516546450 0.592810790 0.775472760 0.479912600 0.271131660 0.488724270 0.288456980 0.171310680 0.534892690 0.250017040 0.360386560 0.537979330 0.363708010 0.443746370 0.470010450 0.344753550 0.376565070 0.419876420 0.489237290 0.611874150 0.577449700 0.444715150 0.642659560 0.728261360 0.435315390 0.634657080 0.422221960 0.430900050 0.567867530 0.322474530 0.360587530 0.563130150 0.367323460 0.555700620 0.284064790 0.518626350 0.189033780 0.308612780 0.513312630 0.362081610 0.195861140 0.562469830 0.156644410 0.135588910 0.594789380 0.279222570 0.594496110 0.587333150 0.339934580 0.630588120 0.501079910 0.458358100 0.637794710 0.715544380 0.325447100 0.687846650 0.775498160 0.448921890 0.393088670 0.471289160 0.400132520 0.348646690 0.459024820 0.574997670 0.451304160 0.554954920 0.326439310 0.587565390 0.372236240 0.447658430 0.598784250 0.386010770 0.642361910 0.602223530 0.259295520 0.321449170 0.206871430 0.498009540 0.389267290 0.226614950 0.576872490 0.353678260 0.259529990 0.542126950 0.159602700 0.265081770 0.372370590 0.349266240 0.302089520 0.376339750 0.256875840 0.243739610 0.378648890 0.238602920 0.113528180 0.461525560 0.181952660 0.124488080 0.438061140 0.294378280 0.162041630 0.414455740 0.208609990 0.177094850 0.584462670 0.112884610 0.107514850 0.580875210 0.305183830 0.376123560 0.558474390 0.273858150 0.363402530 0.596108940 0.426694030 0.477503780 0.438588730 0.403914100 0.446701570 0.433661450 0.256888840 0.345237160 0.368631940 0.454701600 0.416949710 0.388027640 0.528313500 0.316950710 0.475456140 0.564987860 0.364259150 0.489664720 0.619215320 0.484392410 0.567819010 0.313803120 0.438150310 0.586772800 0.371305150 0.645902480 0.644256750 0.554381000 0.688481550 0.631669670 0.474720870 0.608422160 0.623902120 0.306756910 0.567274470 0.588468650 0.587989140 0.546666700 0.530754930 0.505779390 0.537655770 0.618390640 0.491591890 0.591530510 0.826115960 0.450761130 0.594543840 0.781999240 0.552705230 0.560359800 0.752157910 0.465348170 0.643258000 0.752859350 0.285561540 0.687773280 0.806567380 0.498402570 0.644259970 0.416499300 0.332892410 0.673174640 0.399145360 0.484558110 0.526067550 0.289756840 0.392853680 0.559552210 0.365087530 0.280116740 0.525765360 0.415967190 0.564635210 0.545795760 0.297438170 0.566293110 0.604126490 0.434304140 0.657742860 0.625666750 0.357814400 0.655672710 0.626622990 0.269916730 0.276238620 0.611258840 0.219878710 0.360599530 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) 0.21793686 0.52621013 0.33013102 0.27044404 0.39558021 0.28367640 0.14009819 0.45497831 0.23180828 0.65274897 0.64287142 0.48207318 0.56141948 0.58160554 0.51654645 0.59281079 0.77547276 0.47991260 0.27113166 0.48872427 0.28845698 0.17131068 0.53489269 0.25001704 0.36038656 0.53797933 0.36370801 0.44374637 0.47001045 0.34475355 0.37656507 0.41987642 0.48923729 0.61187415 0.57744970 0.44471515 0.64265956 0.72826136 0.43531539 0.63465708 0.42222196 0.43090005 0.56786753 0.32247453 0.36058753 0.56313015 0.36732346 0.55570062 0.28406479 0.51862635 0.18903378 0.30861278 0.51331263 0.36208161 0.19586114 0.56246983 0.15664441 0.13558891 0.59478938 0.27922257 0.59449611 0.58733315 0.33993458 0.63058812 0.50107991 0.45835810 0.63779471 0.71554438 0.32544710 0.68784665 0.77549816 0.44892189 0.39308867 0.47128916 0.40013252 0.34864669 0.45902482 0.57499767 0.45130416 0.55495492 0.32643931 0.58756539 0.37223624 0.44765843 0.59878425 0.38601077 0.64236191 0.60222353 0.25929552 0.32144917 0.20687143 0.49800954 0.38926729 0.22661495 0.57687249 0.35367826 0.25952999 0.54212695 0.15960270 0.26508177 0.37237059 0.34926624 0.30208952 0.37633975 0.25687584 0.24373961 0.37864889 0.23860292 0.11352818 0.46152556 0.18195266 0.12448808 0.43806114 0.29437828 0.16204163 0.41445574 0.20860999 0.17709485 0.58446267 0.11288461 0.10751485 0.58087521 0.30518383 0.37612356 0.55847439 0.27385815 0.36340253 0.59610894 0.42669403 0.47750378 0.43858873 0.40391410 0.44670157 0.43366145 0.25688884 0.34523716 0.36863194 0.45470160 0.41694971 0.38802764 0.52831350 0.31695071 0.47545614 0.56498786 0.36425915 0.48966472 0.61921532 0.48439241 0.56781901 0.31380312 0.43815031 0.58677280 0.37130515 0.64590248 0.64425675 0.55438100 0.68848155 0.63166967 0.47472087 0.60842216 0.62390212 0.30675691 0.56727447 0.58846865 0.58798914 0.54666670 0.53075493 0.50577939 0.53765577 0.61839064 0.49159189 0.59153051 0.82611596 0.45076113 0.59454384 0.78199924 0.55270523 0.56035980 0.75215791 0.46534817 0.64325800 0.75285935 0.28556154 0.68777328 0.80656738 0.49840257 0.64425997 0.41649930 0.33289241 0.67317464 0.39914536 0.48455811 0.52606755 0.28975684 0.39285368 0.55955221 0.36508753 0.28011674 0.52576536 0.41596719 0.56463521 0.54579576 0.29743817 0.56629311 0.60412649 0.43430414 0.65774286 0.62566675 0.35781440 0.65567271 0.62662299 0.26991673 0.27623862 0.61125884 0.21987871 0.36059953 position of ions in cartesian coordinates (Angst): 6.53810580 10.52420260 4.95196530 8.11332120 7.91160420 4.25514600 4.20294570 9.09956620 3.47712420 19.58246910 12.85742840 7.23109770 16.84258440 11.63211080 7.74819675 17.78432370 15.50945520 7.19868900 8.13394980 9.77448540 4.32685470 5.13932040 10.69785380 3.75025560 10.81159680 10.75958660 5.45562015 13.31239110 9.40020900 5.17130325 11.29695210 8.39752840 7.33855935 18.35622450 11.54899400 6.67072725 19.27978680 14.56522720 6.52973085 19.03971240 8.44443920 6.46350075 17.03602590 6.44949060 5.40881295 16.89390450 7.34646920 8.33550930 8.52194370 10.37252700 2.83550670 9.25838340 10.26625260 5.43122415 5.87583420 11.24939660 2.34966615 4.06766730 11.89578760 4.18833855 17.83488330 11.74666300 5.09901870 18.91764360 10.02159820 6.87537150 19.13384130 14.31088760 4.88170650 20.63539950 15.50996320 6.73382835 11.79266010 9.42578320 6.00198780 10.45940070 9.18049640 8.62496505 13.53912480 11.09909840 4.89658965 17.62696170 7.44472480 6.71487645 17.96352750 7.72021540 9.63542865 18.06670590 5.18591040 4.82173755 6.20614290 9.96019080 5.83900935 6.79844850 11.53744980 5.30517390 7.78589970 10.84253900 2.39404050 7.95245310 7.44741180 5.23899360 9.06268560 7.52679500 3.85313760 7.31218830 7.57297780 3.57904380 3.40584540 9.23051120 2.72928990 3.73464240 8.76122280 4.41567420 4.86124890 8.28911480 3.12914985 5.31284550 11.68925340 1.69326915 3.22544550 11.61750420 4.57775745 11.28370680 11.16948780 4.10787225 10.90207590 11.92217880 6.40041045 14.32511340 8.77177460 6.05871150 13.40104710 8.67322900 3.85333260 10.35711480 7.37263880 6.82052400 12.50849130 7.76055280 7.92470250 9.50852130 9.50912280 8.47481790 10.92777450 9.79329440 9.28822980 14.53177230 11.35638020 4.70704680 13.14450930 11.73545600 5.56957725 19.37707440 12.88513500 8.31571500 20.65444650 12.63339340 7.12081305 18.25266480 12.47804240 4.60135365 17.01823410 11.76937300 8.81983710 16.40000100 10.61509860 7.58669085 16.12967310 12.36781280 7.37387835 17.74591530 16.52231920 6.76141695 17.83631520 15.63998480 8.29057845 16.81079400 15.04315820 6.98022255 19.29774000 15.05718700 4.28342310 20.63319840 16.13134760 7.47603855 19.32779910 8.32998600 4.99338615 20.19523920 7.98290720 7.26837165 15.78202650 5.79513680 5.89280520 16.78656630 7.30175060 4.20175110 15.77296080 8.31934380 8.46952815 16.37387280 5.94876340 8.49439665 18.12379470 8.68608280 9.86614290 18.77000250 7.15628800 9.83509065 18.79868970 5.39833460 4.14357930 18.33776520 4.39757420 5.40899295 -------------------------------------------------------------------------------------------------------- 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 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. 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 2386 Maximum index for augmentation-charges 1419 (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) : 0.1448221E+04 (-0.4423501E+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 = 14778.71388338 -Hartree energ DENC = -20294.06247141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14218283 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03176783 eigenvalues EBANDS = -1106.45456432 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.22075050 eV energy without entropy = 1448.18898267 energy(sigma->0) = 1448.21016122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217130E+04 (-0.1140267E+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 = 14778.71388338 -Hartree energ DENC = -20294.06247141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14218283 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02908907 eigenvalues EBANDS = -2323.58222218 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.09041388 eV energy without entropy = 231.06132481 energy(sigma->0) = 231.08071752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5945737E+03 (-0.5910833E+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 = 14778.71388338 -Hartree energ DENC = -20294.06247141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14218283 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01986724 eigenvalues EBANDS = -2918.14670635 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.48329212 eV energy without entropy = -363.50315936 energy(sigma->0) = -363.48991453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6930956E+02 (-0.6904267E+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 = 14778.71388338 -Hartree energ DENC = -20294.06247141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14218283 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01407867 eigenvalues EBANDS = -2987.45048274 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.79285708 eV energy without entropy = -432.80693575 energy(sigma->0) = -432.79754997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1556422E+01 (-0.1553697E+01) number of electron 183.9999880 magnetization augmentation part 8.2925762 magnetization Broyden mixing: rms(total) = 0.42715E+01 rms(broyden)= 0.42691E+01 rms(prec ) = 0.44317E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14778.71388338 -Hartree energ DENC = -20294.06247141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14218283 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01405383 eigenvalues EBANDS = -2989.00687966 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.34927884 eV energy without entropy = -434.36333267 energy(sigma->0) = -434.35396345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4604106E+02 (-0.1500803E+02) number of electron 183.9999907 magnetization augmentation part 6.3893085 magnetization Broyden mixing: rms(total) = 0.20885E+01 rms(broyden)= 0.20877E+01 rms(prec ) = 0.21267E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1491 1.1491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14778.71388338 -Hartree energ DENC = -20723.39490219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.45155655 PAW double counting = 10139.71698168 -9994.23325276 entropy T*S EENTRO = 0.04553024 eigenvalues EBANDS = -2533.84971804 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.30821554 eV energy without entropy = -388.35374579 energy(sigma->0) = -388.32339229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3454688E+01 (-0.1345883E+01) number of electron 183.9999911 magnetization augmentation part 6.1026246 magnetization Broyden mixing: rms(total) = 0.10413E+01 rms(broyden)= 0.10410E+01 rms(prec ) = 0.10663E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2840 1.2840 1.2840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14778.71388338 -Hartree energ DENC = -20865.95785017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.61209631 PAW double counting = 15053.44615309 -14908.67707309 entropy T*S EENTRO = 0.02635407 eigenvalues EBANDS = -2395.25879702 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.85352783 eV energy without entropy = -384.87988190 energy(sigma->0) = -384.86231252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1452008E+01 (-0.2187330E+00) number of electron 183.9999909 magnetization augmentation part 6.1909065 magnetization Broyden mixing: rms(total) = 0.43974E+00 rms(broyden)= 0.43965E+00 rms(prec ) = 0.45934E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4643 2.2485 1.0722 1.0722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14778.71388338 -Hartree energ DENC = -20939.75839233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.60382310 PAW double counting = 17285.06855878 -17140.52042566 entropy T*S EENTRO = 0.03680856 eigenvalues EBANDS = -2323.78748095 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40151952 eV energy without entropy = -383.43832808 energy(sigma->0) = -383.41378904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5442283E+00 (-0.1731328E+00) number of electron 183.9999908 magnetization augmentation part 6.1671947 magnetization Broyden mixing: rms(total) = 0.14026E+00 rms(broyden)= 0.14010E+00 rms(prec ) = 0.15914E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3091 2.2860 1.1011 0.9248 0.9248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14778.71388338 -Hartree energ DENC = -21021.51337549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.67847981 PAW double counting = 18942.62391325 -18798.37190853 entropy T*S EENTRO = 0.02481738 eigenvalues EBANDS = -2245.25480659 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.85729119 eV energy without entropy = -382.88210857 energy(sigma->0) = -382.86556365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6266243E-01 (-0.4775531E-01) number of electron 183.9999909 magnetization augmentation part 6.1596013 magnetization Broyden mixing: rms(total) = 0.85687E-01 rms(broyden)= 0.85609E-01 rms(prec ) = 0.10240E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2424 2.2914 1.1773 0.9446 0.8993 0.8993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14778.71388338 -Hartree energ DENC = -21039.57389172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.17169127 PAW double counting = 19037.43471301 -18893.15835292 entropy T*S EENTRO = 0.01486821 eigenvalues EBANDS = -2227.63924559 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.79462877 eV energy without entropy = -382.80949698 energy(sigma->0) = -382.79958484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3323334E-01 (-0.5674873E-02) number of electron 183.9999909 magnetization augmentation part 6.1553272 magnetization Broyden mixing: rms(total) = 0.62401E-01 rms(broyden)= 0.62362E-01 rms(prec ) = 0.78584E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2923 2.2295 1.4072 0.9625 0.9625 1.0959 1.0959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14778.71388338 -Hartree energ DENC = -21052.95971077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45385562 PAW double counting = 19061.06674730 -18916.75506732 entropy T*S EENTRO = 0.02721540 eigenvalues EBANDS = -2214.55002464 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.76139543 eV energy without entropy = -382.78861084 energy(sigma->0) = -382.77046723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.1977281E-01 (-0.1636836E-01) number of electron 183.9999909 magnetization augmentation part 6.1502770 magnetization Broyden mixing: rms(total) = 0.92003E-01 rms(broyden)= 0.91850E-01 rms(prec ) = 0.10546E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2462 2.1819 2.1819 1.1006 1.1006 0.7337 0.7124 0.7124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14778.71388338 -Hartree energ DENC = -21071.05862357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.76366251 PAW double counting = 19041.17976871 -18896.81549032 entropy T*S EENTRO = 0.03222927 eigenvalues EBANDS = -2196.79875819 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.74162262 eV energy without entropy = -382.77385189 energy(sigma->0) = -382.75236571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1965185E-01 (-0.2103270E-01) number of electron 183.9999909 magnetization augmentation part 6.1535184 magnetization Broyden mixing: rms(total) = 0.41494E-01 rms(broyden)= 0.41167E-01 rms(prec ) = 0.51986E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2427 2.3972 2.3972 1.1018 1.1018 0.8492 0.8622 0.8622 0.3701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14778.71388338 -Hartree energ DENC = -21083.82144136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95069509 PAW double counting = 19023.38323646 -18878.97860635 entropy T*S EENTRO = 0.04122634 eigenvalues EBANDS = -2184.25266993 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.72197077 eV energy without entropy = -382.76319711 energy(sigma->0) = -382.73571289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7486314E-03 (-0.1872379E-02) number of electron 183.9999909 magnetization augmentation part 6.1510177 magnetization Broyden mixing: rms(total) = 0.42367E-01 rms(broyden)= 0.42342E-01 rms(prec ) = 0.50399E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2762 2.5932 2.5932 1.0117 1.0117 1.1471 1.1471 0.9333 0.5242 0.5242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14778.71388338 -Hartree energ DENC = -21095.69906398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13790255 PAW double counting = 19021.45194548 -18877.02902550 entropy T*S EENTRO = 0.04011930 eigenvalues EBANDS = -2172.57868896 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.72122214 eV energy without entropy = -382.76134144 energy(sigma->0) = -382.73459524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2239940E-02 (-0.6605378E-03) number of electron 183.9999909 magnetization augmentation part 6.1491243 magnetization Broyden mixing: rms(total) = 0.36703E-01 rms(broyden)= 0.36700E-01 rms(prec ) = 0.42914E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3060 3.1936 2.5157 1.2400 1.2400 0.9600 0.9600 0.8961 0.7973 0.7973 0.4594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14778.71388338 -Hartree energ DENC = -21107.54852259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28587695 PAW double counting = 19009.21425254 -18864.77778467 entropy T*S EENTRO = 0.04066427 eigenvalues EBANDS = -2160.89353755 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.72346208 eV energy without entropy = -382.76412635 energy(sigma->0) = -382.73701684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.3689322E-02 (-0.9250419E-03) number of electron 183.9999909 magnetization augmentation part 6.1470744 magnetization Broyden mixing: rms(total) = 0.11763E-01 rms(broyden)= 0.11594E-01 rms(prec ) = 0.16551E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3104 3.5152 2.5289 1.3641 1.3641 1.0140 1.0140 0.8624 0.8624 0.7143 0.7143 0.4608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14778.71388338 -Hartree energ DENC = -21116.98006091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38079013 PAW double counting = 18992.28597774 -18847.83764564 entropy T*S EENTRO = 0.03870795 eigenvalues EBANDS = -2151.57050965 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.72715140 eV energy without entropy = -382.76585936 energy(sigma->0) = -382.74005406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9121920E-02 (-0.5064388E-03) number of electron 183.9999909 magnetization augmentation part 6.1467332 magnetization Broyden mixing: rms(total) = 0.22281E-01 rms(broyden)= 0.22243E-01 rms(prec ) = 0.25318E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3108 3.7762 2.4766 1.3688 1.3688 1.0695 1.0695 0.7677 0.7677 0.9950 0.9672 0.6215 0.4803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14778.71388338 -Hartree energ DENC = -21122.90475255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41398073 PAW double counting = 18979.77130464 -18835.31805069 entropy T*S EENTRO = 0.03669739 eigenvalues EBANDS = -2145.69104183 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.73627332 eV energy without entropy = -382.77297072 energy(sigma->0) = -382.74850579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6515453E-02 (-0.8899592E-04) number of electron 183.9999909 magnetization augmentation part 6.1470162 magnetization Broyden mixing: rms(total) = 0.17346E-01 rms(broyden)= 0.17345E-01 rms(prec ) = 0.19643E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4174 4.6317 2.5598 1.7283 1.3659 1.3659 1.0670 1.0670 1.0841 0.8241 0.8241 0.7191 0.7191 0.4702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14778.71388338 -Hartree energ DENC = -21126.94525570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43813120 PAW double counting = 18981.18609348 -18836.73199834 entropy T*S EENTRO = 0.03698184 eigenvalues EBANDS = -2141.68233024 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.74278878 eV energy without entropy = -382.77977062 energy(sigma->0) = -382.75511606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9109470E-02 (-0.2363683E-03) number of electron 183.9999909 magnetization augmentation part 6.1473023 magnetization Broyden mixing: rms(total) = 0.43037E-02 rms(broyden)= 0.41867E-02 rms(prec ) = 0.56265E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4931 5.5727 2.5956 2.3840 1.3053 1.1406 1.1406 1.1708 1.1708 0.8273 0.8273 0.8670 0.7158 0.7158 0.4698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14778.71388338 -Hartree energ DENC = -21131.91851751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45963101 PAW double counting = 18980.50650001 -18836.05079481 entropy T*S EENTRO = 0.03818711 eigenvalues EBANDS = -2136.74249305 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.75189825 eV energy without entropy = -382.79008536 energy(sigma->0) = -382.76462728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6046369E-02 (-0.7020529E-04) number of electron 183.9999909 magnetization augmentation part 6.1468327 magnetization Broyden mixing: rms(total) = 0.36479E-02 rms(broyden)= 0.36427E-02 rms(prec ) = 0.44105E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5055 6.0945 2.6516 2.4928 1.1243 1.1243 1.2335 1.2335 1.2304 0.8326 0.8326 0.8991 0.8991 0.7320 0.7320 0.4698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14778.71388338 -Hartree energ DENC = -21134.05802785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46599638 PAW double counting = 18983.07300458 -18838.61783464 entropy T*S EENTRO = 0.03768854 eigenvalues EBANDS = -2134.61436059 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.75794462 eV energy without entropy = -382.79563315 energy(sigma->0) = -382.77050746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3504334E-02 (-0.1465701E-04) number of electron 183.9999909 magnetization augmentation part 6.1470072 magnetization Broyden mixing: rms(total) = 0.23634E-02 rms(broyden)= 0.23629E-02 rms(prec ) = 0.29733E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5665 6.5537 3.0627 2.4636 1.5107 1.5107 1.2449 1.2449 0.8166 0.8166 1.0516 1.0516 0.9936 0.7901 0.7413 0.7413 0.4699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14778.71388338 -Hartree energ DENC = -21134.79683467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46213536 PAW double counting = 18984.88556273 -18840.42992047 entropy T*S EENTRO = 0.03766808 eigenvalues EBANDS = -2133.87564896 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.76144895 eV energy without entropy = -382.79911703 energy(sigma->0) = -382.77400498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4367830E-02 (-0.2339524E-04) number of electron 183.9999909 magnetization augmentation part 6.1469196 magnetization Broyden mixing: rms(total) = 0.14719E-02 rms(broyden)= 0.14690E-02 rms(prec ) = 0.18532E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6474 7.4344 3.5584 2.3377 2.3377 1.2958 1.2958 1.0838 1.0838 1.1012 1.1012 0.8219 0.8219 0.8936 0.8936 0.7376 0.7376 0.4698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14778.71388338 -Hartree energ DENC = -21135.40819378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45591464 PAW double counting = 18988.38891624 -18843.93369805 entropy T*S EENTRO = 0.03751254 eigenvalues EBANDS = -2133.26185735 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.76581678 eV energy without entropy = -382.80332932 energy(sigma->0) = -382.77832096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2205631E-02 (-0.1082522E-04) number of electron 183.9999909 magnetization augmentation part 6.1469311 magnetization Broyden mixing: rms(total) = 0.13220E-02 rms(broyden)= 0.13217E-02 rms(prec ) = 0.15099E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6696 7.7453 3.9367 2.4530 2.4530 1.1943 1.1943 1.2602 1.2602 0.8168 0.8168 1.0711 1.0711 1.1250 0.4698 0.7316 0.7316 0.9130 0.8090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14778.71388338 -Hartree energ DENC = -21135.72052251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45159677 PAW double counting = 18988.73976127 -18844.28395113 entropy T*S EENTRO = 0.03752995 eigenvalues EBANDS = -2132.94802574 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.76802241 eV energy without entropy = -382.80555236 energy(sigma->0) = -382.78053239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9056357E-03 (-0.4634097E-05) number of electron 183.9999909 magnetization augmentation part 6.1467672 magnetization Broyden mixing: rms(total) = 0.13447E-02 rms(broyden)= 0.13444E-02 rms(prec ) = 0.14805E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6434 7.7707 4.0392 2.4387 2.4387 1.3517 1.3517 1.2978 1.2978 1.0024 1.0024 0.8232 0.8232 0.4698 0.9985 0.9985 0.7409 0.7409 0.8190 0.8190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14778.71388338 -Hartree energ DENC = -21135.82142411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45073514 PAW double counting = 18988.68532031 -18844.22978180 entropy T*S EENTRO = 0.03752093 eigenvalues EBANDS = -2132.84688749 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.76892805 eV energy without entropy = -382.80644898 energy(sigma->0) = -382.78143502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.3999324E-03 (-0.1979807E-05) number of electron 183.9999909 magnetization augmentation part 6.1468104 magnetization Broyden mixing: rms(total) = 0.11666E-02 rms(broyden)= 0.11613E-02 rms(prec ) = 0.13158E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6954 8.1580 4.5440 2.5663 2.5663 1.5593 1.5593 1.1014 1.1014 1.2681 1.2681 0.8189 0.8189 1.0283 1.0283 0.4698 0.9703 0.7507 0.7507 0.7895 0.7895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14778.71388338 -Hartree energ DENC = -21135.85442287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45055759 PAW double counting = 18988.79310348 -18844.33777908 entropy T*S EENTRO = 0.03766394 eigenvalues EBANDS = -2132.81404001 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.76932798 eV energy without entropy = -382.80699192 energy(sigma->0) = -382.78188263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.3908564E-03 (-0.2512714E-05) number of electron 183.9999909 magnetization augmentation part 6.1468798 magnetization Broyden mixing: rms(total) = 0.10186E-02 rms(broyden)= 0.10183E-02 rms(prec ) = 0.11295E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6773 8.1784 4.8433 2.5212 2.5212 1.6530 1.6530 1.0865 1.0865 1.1999 1.1999 0.8201 0.8201 1.0800 1.0800 0.4698 0.7374 0.7374 0.9683 0.8913 0.8913 0.7843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14778.71388338 -Hartree energ DENC = -21135.87361995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44948430 PAW double counting = 18989.01490219 -18844.55950260 entropy T*S EENTRO = 0.03765255 eigenvalues EBANDS = -2132.79422430 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.76971884 eV energy without entropy = -382.80737139 energy(sigma->0) = -382.78226969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1014733E-03 (-0.3825606E-06) number of electron 183.9999909 magnetization augmentation part 6.1468561 magnetization Broyden mixing: rms(total) = 0.56669E-03 rms(broyden)= 0.56610E-03 rms(prec ) = 0.63763E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7053 8.3556 5.1640 2.6887 2.6887 1.9960 1.5255 1.1248 1.1248 1.2205 1.2205 0.8202 0.8202 1.1471 1.1471 1.0494 1.0494 0.4698 0.7408 0.7408 0.9003 0.7615 0.7615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14778.71388338 -Hartree energ DENC = -21135.87405467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44932716 PAW double counting = 18989.02316220 -18844.56783981 entropy T*S EENTRO = 0.03759282 eigenvalues EBANDS = -2132.79359698 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.76982031 eV energy without entropy = -382.80741313 energy(sigma->0) = -382.78235125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1403291E-03 (-0.4478056E-06) number of electron 183.9999909 magnetization augmentation part 6.1468501 magnetization Broyden mixing: rms(total) = 0.31323E-03 rms(broyden)= 0.31244E-03 rms(prec ) = 0.34929E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7133 8.3295 5.4583 2.8310 2.6491 1.9784 1.4308 1.4308 1.6537 1.0900 1.0900 1.1310 1.1310 0.8201 0.8201 1.0975 1.0975 0.4698 0.7469 0.7469 0.8505 0.8505 0.8507 0.8507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14778.71388338 -Hartree energ DENC = -21135.88530744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44906055 PAW double counting = 18988.54574921 -18844.09037942 entropy T*S EENTRO = 0.03755470 eigenvalues EBANDS = -2132.78222721 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.76996064 eV energy without entropy = -382.80751534 energy(sigma->0) = -382.78247887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6199632E-04 (-0.1749271E-06) number of electron 183.9999909 magnetization augmentation part 6.1468341 magnetization Broyden mixing: rms(total) = 0.17119E-03 rms(broyden)= 0.17084E-03 rms(prec ) = 0.19917E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7603 8.5423 5.8797 3.2358 2.8229 2.2929 1.7718 1.4095 1.4095 1.1055 1.1055 1.2299 1.2299 0.8204 0.8204 0.4698 1.1005 1.1005 1.0014 1.0014 0.7428 0.7428 0.8278 0.7927 0.7927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14778.71388338 -Hartree energ DENC = -21135.89582251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44924851 PAW double counting = 18988.46724442 -18844.01188005 entropy T*S EENTRO = 0.03754461 eigenvalues EBANDS = -2132.77194660 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.77002263 eV energy without entropy = -382.80756725 energy(sigma->0) = -382.78253750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.5165170E-04 (-0.1917644E-06) number of electron 183.9999909 magnetization augmentation part 6.1468241 magnetization Broyden mixing: rms(total) = 0.24595E-03 rms(broyden)= 0.24508E-03 rms(prec ) = 0.26998E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7427 8.6956 6.0657 3.5132 2.5447 2.3822 1.5582 1.5582 1.1715 1.1715 1.2132 1.2132 1.1774 1.1774 0.8202 0.8202 1.1434 1.1434 0.4698 0.9138 0.9138 0.7410 0.7410 0.8731 0.7729 0.7729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14778.71388338 -Hartree energ DENC = -21135.90836039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44922611 PAW double counting = 18988.36690912 -18843.91152205 entropy T*S EENTRO = 0.03752238 eigenvalues EBANDS = -2132.75943843 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.77007429 eV energy without entropy = -382.80759666 energy(sigma->0) = -382.78258174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6862290E-05 (-0.6055154E-07) number of electron 183.9999909 magnetization augmentation part 6.1468241 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14778.71388338 -Hartree energ DENC = -21135.90888627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44915028 PAW double counting = 18988.37566180 -18843.92026052 entropy T*S EENTRO = 0.03753280 eigenvalues EBANDS = -2132.75886822 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.77008115 eV energy without entropy = -382.80761395 energy(sigma->0) = -382.78259208 -------------------------------------------------------------------------------------------------------- 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 -57.4989 2 -57.4124 3 -57.9439 4 -57.7530 5 -57.4474 6 -58.0211 7 -93.0129 8 -93.4535 9 -92.9647 10 -92.8142 11 -92.7270 12 -93.2189 13 -93.6365 14 -93.1607 15 -92.7562 16 -92.9448 17 -79.3826 18 -79.6955 19 -80.4045 20 -80.2065 21 -79.6316 22 -79.9116 23 -80.4556 24 -80.2866 25 -71.8436 26 -72.1581 27 -72.2422 28 -71.9767 29 -72.4447 30 -72.1209 31 -41.6795 32 -41.5701 33 -43.4537 34 -41.2008 35 -41.1668 36 -41.2643 37 -41.7428 38 -41.7836 39 -41.7096 40 -44.7280 41 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----------------------------------------------------------------------------------- 6.53811 10.52420 4.95197 -0.183896 0.020869 -0.028226 8.11332 7.91160 4.25515 -0.054660 -0.058326 -0.028048 4.20295 9.09957 3.47712 -0.041425 0.011759 -0.012498 19.58247 12.85743 7.23110 -0.298332 0.065745 0.060379 16.84258 11.63211 7.74820 -0.206415 -0.856356 -0.369904 17.78432 15.50946 7.19869 0.047648 -0.007747 -0.009425 8.13395 9.77449 4.32685 -0.028176 -0.027589 0.041593 5.13932 10.69785 3.75026 0.009169 -0.018799 -0.003785 10.81160 10.75959 5.45562 -0.065309 -0.110161 -0.017322 13.31239 9.40021 5.17130 -0.013174 0.078422 0.257262 11.29695 8.39753 7.33856 -0.042677 0.128310 -0.065397 18.35622 11.54899 6.67073 -0.352138 0.180299 -0.169438 19.27979 14.56523 6.52973 -0.119320 0.075281 -0.027746 19.03971 8.44444 6.46350 -0.030446 -0.387108 -0.393688 17.03603 6.44949 5.40881 0.027441 -0.213651 -0.497735 16.89390 7.34647 8.33551 0.036426 -0.151199 -0.373797 8.52194 10.37253 2.83551 0.027423 0.012471 0.039634 9.25838 10.26625 5.43122 -0.371790 -0.066898 0.043974 5.87583 11.24940 2.34967 -0.046806 -0.006180 -0.000257 4.06767 11.89579 4.18834 -0.049631 0.027879 -0.029168 17.83488 11.74666 5.09902 0.246117 -0.020993 0.137393 18.91764 10.02160 6.87537 0.133306 0.099519 0.055911 19.13384 14.31089 4.88171 0.068275 -0.033427 -0.000311 20.63540 15.50996 6.73383 0.030342 0.052221 -0.062475 11.79266 9.42578 6.00199 -0.051468 -0.186830 0.006991 10.45940 9.18050 8.62497 -0.079962 0.104390 0.005870 13.53912 11.09910 4.89659 2.111505 -0.234193 -0.731928 17.62696 7.44472 6.71488 0.078855 0.369658 0.771164 17.96353 7.72022 9.63543 -0.538043 -0.145126 -0.330481 18.06671 5.18591 4.82174 0.024391 0.046689 0.035789 6.20614 9.96019 5.83901 -0.038352 -0.010601 0.016226 6.79845 11.53745 5.30517 -0.005809 0.000718 -0.006667 7.78590 10.84254 2.39404 -0.044001 0.016322 -0.031116 7.95245 7.44741 5.23899 -0.001249 0.022904 0.018863 9.06269 7.52679 3.85314 0.016119 0.029979 0.003623 7.31219 7.57298 3.57904 0.009882 -0.033921 0.008602 3.40585 9.23051 2.72929 -0.013623 -0.027974 -0.005882 3.73464 8.76122 4.41567 -0.010428 -0.012150 -0.016941 4.86125 8.28911 3.12915 0.012368 0.037360 -0.001490 5.31285 11.68925 1.69327 -0.001447 0.006700 -0.007780 3.22545 11.61750 4.57776 -0.034968 0.014329 0.008435 11.28371 11.16949 4.10787 -0.320086 -0.001273 -0.019741 10.90208 11.92218 6.40041 0.004301 -0.048289 -0.027081 14.32511 8.77177 6.05871 0.180934 -0.148465 0.110052 13.40105 8.67323 3.85333 -0.165869 0.145584 0.144064 10.35711 7.37264 6.82052 -0.089998 -0.124714 -0.011585 12.50849 7.76055 7.92470 0.086299 0.020990 -0.081557 9.50852 9.50912 8.47482 -0.053874 -0.043644 -0.038881 10.92777 9.79329 9.28823 0.114907 -0.044309 -0.038827 14.53177 11.35638 4.70705 -0.776160 0.117284 0.005166 13.14451 11.73546 5.56958 0.041840 0.385766 0.482496 19.37707 12.88513 8.31571 0.160351 0.132594 0.074669 20.65445 12.63339 7.12081 -0.053063 -0.117746 -0.186769 18.25266 12.47804 4.60135 -0.003011 0.018622 0.110299 17.01823 11.76937 8.81984 0.021062 0.024448 0.083118 16.40000 10.61510 7.58669 -0.103837 0.557607 0.279213 16.12967 12.36781 7.37388 -0.213658 0.215020 0.070650 17.74592 16.52232 6.76142 0.086138 -0.062653 -0.029166 17.83632 15.63998 8.29058 0.044829 -0.036764 0.047577 16.81079 15.04316 6.98022 0.124197 -0.137714 -0.040551 19.29774 15.05719 4.28342 -0.007587 0.015929 0.049562 20.63320 16.13135 7.47604 0.022446 0.079562 0.033197 19.32780 8.32999 4.99339 0.050899 0.000773 0.118175 20.19524 7.98291 7.26837 0.101847 -0.182618 0.057416 15.78203 5.79514 5.89281 0.054800 0.088799 0.056483 16.78657 7.30175 4.20175 0.001584 -0.043161 0.128530 15.77296 8.31934 8.46953 0.004624 0.033302 -0.018488 16.37387 5.94876 8.49440 0.103508 0.116530 0.003286 18.12379 8.68608 9.86614 0.103047 0.458050 0.175580 18.77000 7.15629 9.83509 0.467960 -0.305437 0.115502 18.79869 5.39833 4.14358 -0.100733 -0.002622 0.105421 18.33777 4.39757 5.40899 -0.043421 0.095952 -0.048020 ----------------------------------------------------------------------------------- total drift: -0.026273 -0.014912 0.012973 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.7700811483 eV energy without entropy= -382.8076139516 energy(sigma->0) = -382.78259208 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.501 0.013 2.186 2 0.672 1.506 0.017 2.195 3 0.672 1.504 0.017 2.193 4 0.672 1.490 0.013 2.175 5 0.672 1.508 0.017 2.198 6 0.671 1.497 0.017 2.185 7 0.669 0.968 0.337 1.975 8 0.673 0.963 0.320 1.956 9 0.681 0.978 0.280 1.939 10 0.683 0.986 0.238 1.907 11 0.678 0.981 0.236 1.896 12 0.666 0.962 0.336 1.964 13 0.671 0.951 0.315 1.937 14 0.673 0.964 0.276 1.913 15 0.677 0.977 0.237 1.891 16 0.679 0.971 0.229 1.878 17 1.244 2.951 0.010 4.205 18 1.239 2.978 0.006 4.222 19 1.242 2.952 0.010 4.204 20 1.245 2.944 0.011 4.200 21 1.243 2.945 0.010 4.198 22 1.234 2.985 0.005 4.224 23 1.242 2.952 0.010 4.203 24 1.245 2.945 0.011 4.201 25 0.972 2.206 0.006 3.184 26 0.963 2.236 0.014 3.213 27 0.973 2.219 0.015 3.207 28 0.974 2.186 0.006 3.166 29 0.963 2.249 0.014 3.227 30 0.962 2.231 0.014 3.207 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 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 0.153 0.001 0.000 0.153 45 0.150 0.001 0.000 0.150 46 0.153 0.001 0.000 0.154 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.155 0.004 0.000 0.158 51 0.164 0.004 0.000 0.169 52 0.160 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.163 0.002 0.000 0.165 56 0.157 0.002 0.000 0.159 57 0.164 0.002 0.000 0.166 58 0.161 0.002 0.000 0.163 59 0.162 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 0.151 0.001 0.000 0.152 64 0.154 0.001 0.000 0.154 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.151 67 0.152 0.001 0.000 0.152 68 0.151 0.001 0.000 0.151 69 0.164 0.004 0.000 0.168 70 0.164 0.004 0.000 0.169 71 0.160 0.004 0.000 0.164 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 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. 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): 681.960 User time (sec): 609.833 System time (sec): 72.127 Elapsed time (sec): 682.068 Maximum memory used (kb): 1295356. Average memory used (kb): N/A Minor page faults: 371336 Major page faults: 0 Voluntary context switches: 11818