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 02:02:22 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 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 0.362 0.556 0.413- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.358 0.444 0.559- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.455 0.487 0.394- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.629 0.636 0.350- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.597 0.542 0.502- 56 1.10 57 1.10 55 1.10 12 1.87 6 0.641 0.742 0.503- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.339 0.530 0.524- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.423 0.567 0.409- 20 1.66 19 1.68 1 1.86 3 1.87 9 0.233 0.532 0.558- 43 1.49 42 1.50 18 1.64 25 1.74 10 0.191 0.446 0.700- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.214 0.387 0.517- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.586 0.574 0.387- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.623 0.725 0.386- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.580 0.449 0.247- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.549 0.315 0.314- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.647 0.346 0.315- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.352 0.586 0.600- 33 0.98 7 1.66 18 0.284 0.528 0.517- 9 1.64 7 1.65 19 0.436 0.602 0.508- 40 0.97 8 1.68 20 0.436 0.619 0.326- 41 0.98 8 1.66 21 0.536 0.610 0.382- 54 0.99 12 1.67 22 0.586 0.509 0.320- 12 1.64 14 1.64 23 0.568 0.740 0.375- 61 0.97 13 1.68 24 0.651 0.774 0.316- 62 0.97 13 1.66 25 0.214 0.454 0.592- 9 1.74 10 1.75 11 1.76 26 0.208 0.408 0.407- 49 1.02 48 1.02 11 1.72 27 0.141 0.485 0.720- 51 1.02 50 1.02 10 1.73 28 0.593 0.371 0.290- 14 1.73 16 1.76 15 1.76 29 0.688 0.392 0.264- 69 1.02 70 1.02 16 1.72 30 0.525 0.271 0.226- 72 1.01 71 1.01 15 1.72 31 0.352 0.520 0.361- 1 1.10 32 0.346 0.605 0.396- 1 1.10 33 0.382 0.605 0.590- 17 0.98 34 0.349 0.406 0.509- 2 1.10 35 0.342 0.431 0.622- 2 1.10 36 0.394 0.443 0.569- 2 1.10 37 0.491 0.496 0.391- 3 1.10 38 0.445 0.462 0.331- 3 1.10 39 0.448 0.451 0.449- 3 1.10 40 0.467 0.616 0.514- 19 0.97 41 0.468 0.620 0.314- 20 0.98 42 0.232 0.577 0.638- 9 1.50 43 0.204 0.561 0.487- 9 1.49 44 0.184 0.373 0.714- 10 1.49 45 0.223 0.475 0.766- 10 1.49 46 0.257 0.350 0.523- 11 1.49 47 0.177 0.342 0.544- 11 1.49 48 0.235 0.423 0.371- 26 1.02 49 0.180 0.431 0.385- 26 1.02 50 0.140 0.535 0.735- 27 1.02 51 0.113 0.471 0.687- 27 1.02 52 0.662 0.618 0.368- 4 1.10 53 0.628 0.637 0.276- 4 1.10 54 0.539 0.660 0.377- 21 0.99 55 0.629 0.515 0.505- 5 1.10 56 0.571 0.506 0.522- 5 1.10 57 0.598 0.583 0.552- 5 1.10 58 0.636 0.795 0.522- 6 1.10 59 0.677 0.730 0.513- 6 1.10 60 0.622 0.711 0.551- 6 1.10 61 0.558 0.786 0.372- 23 0.97 62 0.669 0.810 0.341- 24 0.97 63 0.533 0.447 0.218- 14 1.49 64 0.609 0.465 0.170- 14 1.49 65 0.569 0.264 0.375- 15 1.49 66 0.512 0.353 0.357- 15 1.49 67 0.657 0.352 0.413- 16 1.49 68 0.651 0.274 0.287- 16 1.49 69 0.702 0.433 0.295- 29 1.02 70 0.691 0.395 0.197- 29 1.02 71 0.503 0.295 0.186- 30 1.01 72 0.543 0.236 0.193- 30 1.01 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.361940520 0.556225410 0.413216460 0.357514740 0.444402250 0.558629750 0.454641370 0.486587670 0.394245970 0.628977030 0.636379810 0.349687300 0.596784180 0.541971500 0.502039030 0.641398150 0.741883590 0.503427810 0.338563640 0.529680550 0.523877170 0.423474630 0.566988220 0.408894550 0.233224490 0.532349010 0.558237090 0.191092710 0.446112540 0.699739420 0.214094630 0.386751290 0.517242430 0.585938070 0.573968120 0.387165150 0.623290700 0.724894590 0.386242040 0.580171410 0.449075120 0.247103400 0.549095780 0.314603500 0.313666660 0.647286580 0.345571810 0.315421090 0.351753330 0.586414920 0.599939020 0.283661550 0.528194330 0.516810680 0.436495680 0.601965590 0.507712350 0.436433060 0.618652640 0.325992820 0.535897290 0.610405160 0.381676870 0.586499120 0.509391650 0.319957880 0.568412910 0.739708020 0.374762580 0.651059960 0.774195720 0.316376970 0.213616650 0.454439250 0.592355370 0.208008300 0.407841980 0.406812870 0.140684930 0.485092780 0.720019480 0.592707430 0.370850180 0.290131950 0.688269460 0.391771230 0.264278560 0.525173240 0.271484690 0.226404410 0.351955800 0.520494360 0.360931790 0.346380220 0.604592570 0.396211530 0.381659390 0.604778500 0.590361920 0.348816680 0.405829620 0.509298850 0.341774390 0.430605180 0.622321820 0.393832630 0.443190760 0.568631590 0.490673070 0.496225750 0.391222700 0.445089020 0.462236760 0.331277960 0.448419730 0.451097850 0.448813960 0.467310880 0.616153890 0.513939430 0.468404940 0.619904750 0.314412790 0.231516000 0.576705750 0.638493570 0.204312300 0.560602180 0.486558890 0.184417340 0.372965210 0.714128210 0.222672830 0.475246410 0.765893850 0.257381880 0.350063760 0.523086430 0.176509510 0.342072140 0.543893930 0.235035610 0.422532520 0.370813580 0.180051820 0.431269570 0.384725060 0.139896080 0.534722890 0.734966200 0.112671750 0.471331080 0.686516640 0.662363440 0.618053070 0.368432700 0.628124220 0.637165660 0.276055060 0.538615470 0.659517530 0.377138370 0.628897100 0.515386010 0.504894130 0.570644870 0.506477630 0.522348850 0.597683400 0.582531070 0.551626410 0.636151180 0.794669590 0.521623700 0.676988280 0.730471370 0.512800810 0.622410820 0.711335140 0.551191100 0.557898900 0.785513380 0.371830350 0.668925790 0.809911910 0.341403820 0.532533090 0.447016350 0.218352410 0.609398130 0.465077220 0.169654180 0.569029690 0.263839480 0.374768860 0.512270980 0.352553920 0.356862570 0.656530720 0.351709140 0.412861790 0.651090800 0.274153280 0.287233130 0.701608610 0.432591760 0.294546810 0.691260300 0.394748230 0.196756930 0.502984780 0.294675420 0.185826750 0.542568370 0.236064460 0.192775060 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) 0.36194052 0.55622541 0.41321646 0.35751474 0.44440225 0.55862975 0.45464137 0.48658767 0.39424597 0.62897703 0.63637981 0.34968730 0.59678418 0.54197150 0.50203903 0.64139815 0.74188359 0.50342781 0.33856364 0.52968055 0.52387717 0.42347463 0.56698822 0.40889455 0.23322449 0.53234901 0.55823709 0.19109271 0.44611254 0.69973942 0.21409463 0.38675129 0.51724243 0.58593807 0.57396812 0.38716515 0.62329070 0.72489459 0.38624204 0.58017141 0.44907512 0.24710340 0.54909578 0.31460350 0.31366666 0.64728658 0.34557181 0.31542109 0.35175333 0.58641492 0.59993902 0.28366155 0.52819433 0.51681068 0.43649568 0.60196559 0.50771235 0.43643306 0.61865264 0.32599282 0.53589729 0.61040516 0.38167687 0.58649912 0.50939165 0.31995788 0.56841291 0.73970802 0.37476258 0.65105996 0.77419572 0.31637697 0.21361665 0.45443925 0.59235537 0.20800830 0.40784198 0.40681287 0.14068493 0.48509278 0.72001948 0.59270743 0.37085018 0.29013195 0.68826946 0.39177123 0.26427856 0.52517324 0.27148469 0.22640441 0.35195580 0.52049436 0.36093179 0.34638022 0.60459257 0.39621153 0.38165939 0.60477850 0.59036192 0.34881668 0.40582962 0.50929885 0.34177439 0.43060518 0.62232182 0.39383263 0.44319076 0.56863159 0.49067307 0.49622575 0.39122270 0.44508902 0.46223676 0.33127796 0.44841973 0.45109785 0.44881396 0.46731088 0.61615389 0.51393943 0.46840494 0.61990475 0.31441279 0.23151600 0.57670575 0.63849357 0.20431230 0.56060218 0.48655889 0.18441734 0.37296521 0.71412821 0.22267283 0.47524641 0.76589385 0.25738188 0.35006376 0.52308643 0.17650951 0.34207214 0.54389393 0.23503561 0.42253252 0.37081358 0.18005182 0.43126957 0.38472506 0.13989608 0.53472289 0.73496620 0.11267175 0.47133108 0.68651664 0.66236344 0.61805307 0.36843270 0.62812422 0.63716566 0.27605506 0.53861547 0.65951753 0.37713837 0.62889710 0.51538601 0.50489413 0.57064487 0.50647763 0.52234885 0.59768340 0.58253107 0.55162641 0.63615118 0.79466959 0.52162370 0.67698828 0.73047137 0.51280081 0.62241082 0.71133514 0.55119110 0.55789890 0.78551338 0.37183035 0.66892579 0.80991191 0.34140382 0.53253309 0.44701635 0.21835241 0.60939813 0.46507722 0.16965418 0.56902969 0.26383948 0.37476886 0.51227098 0.35255392 0.35686257 0.65653072 0.35170914 0.41286179 0.65109080 0.27415328 0.28723313 0.70160861 0.43259176 0.29454681 0.69126030 0.39474823 0.19675693 0.50298478 0.29467542 0.18582675 0.54256837 0.23606446 0.19277506 position of ions in cartesian coordinates (Angst): 10.85821560 11.12450820 6.19824690 10.72544220 8.88804500 8.37944625 13.63924110 9.73175340 5.91368955 18.86931090 12.72759620 5.24530950 17.90352540 10.83943000 7.53058545 19.24194450 14.83767180 7.55141715 10.15690920 10.59361100 7.85815755 12.70423890 11.33976440 6.13341825 6.99673470 10.64698020 8.37355635 5.73278130 8.92225080 10.49609130 6.42283890 7.73502580 7.75863645 17.57814210 11.47936240 5.80747725 18.69872100 14.49789180 5.79363060 17.40514230 8.98150240 3.70655100 16.47287340 6.29207000 4.70499990 19.41859740 6.91143620 4.73131635 10.55259990 11.72829840 8.99908530 8.50984650 10.56388660 7.75216020 13.09487040 12.03931180 7.61568525 13.09299180 12.37305280 4.88989230 16.07691870 12.20810320 5.72515305 17.59497360 10.18783300 4.79936820 17.05238730 14.79416040 5.62143870 19.53179880 15.48391440 4.74565455 6.40849950 9.08878500 8.88533055 6.24024900 8.15683960 6.10219305 4.22054790 9.70185560 10.80029220 17.78122290 7.41700360 4.35197925 20.64808380 7.83542460 3.96417840 15.75519720 5.42969380 3.39606615 10.55867400 10.40988720 5.41397685 10.39140660 12.09185140 5.94317295 11.44978170 12.09557000 8.85542880 10.46450040 8.11659240 7.63948275 10.25323170 8.61210360 9.33482730 11.81497890 8.86381520 8.52947385 14.72019210 9.92451500 5.86834050 13.35267060 9.24473520 4.96916940 13.45259190 9.02195700 6.73220940 14.01932640 12.32307780 7.70909145 14.05214820 12.39809500 4.71619185 6.94548000 11.53411500 9.57740355 6.12936900 11.21204360 7.29838335 5.53252020 7.45930420 10.71192315 6.68018490 9.50492820 11.48840775 7.72145640 7.00127520 7.84629645 5.29528530 6.84144280 8.15840895 7.05106830 8.45065040 5.56220370 5.40155460 8.62539140 5.77087590 4.19688240 10.69445780 11.02449300 3.38015250 9.42662160 10.29774960 19.87090320 12.36106140 5.52649050 18.84372660 12.74331320 4.14082590 16.15846410 13.19035060 5.65707555 18.86691300 10.30772020 7.57341195 17.11934610 10.12955260 7.83523275 17.93050200 11.65062140 8.27439615 19.08453540 15.89339180 7.82435550 20.30964840 14.60942740 7.69201215 18.67232460 14.22670280 8.26786650 16.73696700 15.71026760 5.57745525 20.06777370 16.19823820 5.12105730 15.97599270 8.94032700 3.27528615 18.28194390 9.30154440 2.54481270 17.07089070 5.27678960 5.62153290 15.36812940 7.05107840 5.35293855 19.69592160 7.03418280 6.19292685 19.53272400 5.48306560 4.30849695 21.04825830 8.65183520 4.41820215 20.73780900 7.89496460 2.95135395 15.08954340 5.89350840 2.78740125 16.27705110 4.72128920 2.89162590 -------------------------------------------------------------------------------------------------------- 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 1508457. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2389 Maximum index for augmentation-charges 4249 (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 : 322 total energy-change (2. order) : 0.1510529E+04 (-0.4352843E+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 = 15771.88974032 -Hartree energ DENC = -21289.56250765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94083686 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02095200 eigenvalues EBANDS = -1041.61038963 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1510.52858409 eV energy without entropy = 1510.50763210 energy(sigma->0) = 1510.52160010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1256148E+04 (-0.1178595E+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 = 15771.88974032 -Hartree energ DENC = -21289.56250765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94083686 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02723636 eigenvalues EBANDS = -2297.76509244 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 254.38016564 eV energy without entropy = 254.35292929 energy(sigma->0) = 254.37108686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6117761E+03 (-0.6076454E+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 = 15771.88974032 -Hartree energ DENC = -21289.56250765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94083686 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02660779 eigenvalues EBANDS = -2909.54061260 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.39598308 eV energy without entropy = -357.42259087 energy(sigma->0) = -357.40485234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7589525E+02 (-0.7556805E+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 = 15771.88974032 -Hartree energ DENC = -21289.56250765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94083686 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03371317 eigenvalues EBANDS = -2985.44296312 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.29122823 eV energy without entropy = -433.32494140 energy(sigma->0) = -433.30246595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1748620E+01 (-0.1745822E+01) number of electron 183.9999971 magnetization augmentation part 8.2910262 magnetization Broyden mixing: rms(total) = 0.42621E+01 rms(broyden)= 0.42595E+01 rms(prec ) = 0.44217E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -21289.56250765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94083686 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03394158 eigenvalues EBANDS = -2987.19181172 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.03984841 eV energy without entropy = -435.07378999 energy(sigma->0) = -435.05116227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4585425E+02 (-0.1493837E+02) number of electron 183.9999972 magnetization augmentation part 6.4051201 magnetization Broyden mixing: rms(total) = 0.20804E+01 rms(broyden)= 0.20797E+01 rms(prec ) = 0.21180E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1516 1.1516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -21715.29836611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.24318881 PAW double counting = 10129.01274704 -9983.52102839 entropy T*S EENTRO = 0.04294194 eigenvalues EBANDS = -2535.79653216 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.18560294 eV energy without entropy = -389.22854488 energy(sigma->0) = -389.19991692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3442270E+01 (-0.1251833E+01) number of electron 183.9999972 magnetization augmentation part 6.1092106 magnetization Broyden mixing: rms(total) = 0.10381E+01 rms(broyden)= 0.10379E+01 rms(prec ) = 0.10628E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2905 1.2905 1.2905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -21855.24641881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.44269780 PAW double counting = 15048.07152145 -14903.31293722 entropy T*S EENTRO = 0.04658317 eigenvalues EBANDS = -2399.87622571 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.74333340 eV energy without entropy = -385.78991657 energy(sigma->0) = -385.75886112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1411759E+01 (-0.2140289E+00) number of electron 183.9999973 magnetization augmentation part 6.2067206 magnetization Broyden mixing: rms(total) = 0.43032E+00 rms(broyden)= 0.43023E+00 rms(prec ) = 0.45059E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4684 2.2573 1.0739 1.0739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -21926.99614487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.39400178 PAW double counting = 17255.98554797 -17111.44457990 entropy T*S EENTRO = 0.05064223 eigenvalues EBANDS = -2330.45248732 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.33157420 eV energy without entropy = -384.38221642 energy(sigma->0) = -384.34845494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5360482E+00 (-0.1938470E+00) number of electron 183.9999972 magnetization augmentation part 6.1800198 magnetization Broyden mixing: rms(total) = 0.12216E+00 rms(broyden)= 0.12194E+00 rms(prec ) = 0.14047E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3086 2.3278 1.0628 1.0628 0.7809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22006.50433445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.50536720 PAW double counting = 18898.69607127 -18754.45716823 entropy T*S EENTRO = 0.02587319 eigenvalues EBANDS = -2254.19278089 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.79552599 eV energy without entropy = -383.82139918 energy(sigma->0) = -383.80415039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.6924029E-01 (-0.1568989E-01) number of electron 183.9999972 magnetization augmentation part 6.1670936 magnetization Broyden mixing: rms(total) = 0.86080E-01 rms(broyden)= 0.86000E-01 rms(prec ) = 0.10248E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2483 2.2796 1.2444 0.8398 0.9388 0.9388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22025.11158812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.09091912 PAW double counting = 19023.40701880 -18879.15354098 entropy T*S EENTRO = 0.02438690 eigenvalues EBANDS = -2236.11492733 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72628570 eV energy without entropy = -383.75067260 energy(sigma->0) = -383.73441467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2634589E-01 (-0.9555705E-02) number of electron 183.9999972 magnetization augmentation part 6.1641784 magnetization Broyden mixing: rms(total) = 0.62135E-01 rms(broyden)= 0.62052E-01 rms(prec ) = 0.77602E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2346 2.1565 1.6807 1.0991 1.0991 0.8179 0.5545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22037.43693987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.28434722 PAW double counting = 19005.45242152 -18861.14077780 entropy T*S EENTRO = 0.02856909 eigenvalues EBANDS = -2224.01900590 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69993981 eV energy without entropy = -383.72850891 energy(sigma->0) = -383.70946284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.2411297E-01 (-0.3248786E-02) number of electron 183.9999972 magnetization augmentation part 6.1665552 magnetization Broyden mixing: rms(total) = 0.37062E-01 rms(broyden)= 0.37031E-01 rms(prec ) = 0.51773E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2680 2.2447 2.2447 1.0983 1.0983 0.7948 0.7948 0.6002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22052.47012944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53207573 PAW double counting = 18987.75444573 -18843.38782435 entropy T*S EENTRO = 0.03416397 eigenvalues EBANDS = -2209.27000441 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67582684 eV energy without entropy = -383.70999081 energy(sigma->0) = -383.68721483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1368360E-01 (-0.1416369E-02) number of electron 183.9999972 magnetization augmentation part 6.1636828 magnetization Broyden mixing: rms(total) = 0.28102E-01 rms(broyden)= 0.28070E-01 rms(prec ) = 0.40588E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3405 2.5405 2.5405 1.1756 1.1756 0.9811 0.8696 0.8696 0.5715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22068.38171151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.82185522 PAW double counting = 18989.74114123 -18845.34492782 entropy T*S EENTRO = 0.03968588 eigenvalues EBANDS = -2193.66963216 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66214324 eV energy without entropy = -383.70182912 energy(sigma->0) = -383.67537186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6656527E-02 (-0.1188833E-01) number of electron 183.9999972 magnetization augmentation part 6.1596457 magnetization Broyden mixing: rms(total) = 0.90449E-01 rms(broyden)= 0.90235E-01 rms(prec ) = 0.10103E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2478 2.5764 2.5764 1.1714 1.1714 1.0866 1.0866 0.6195 0.6195 0.3217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22083.50130693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01915856 PAW double counting = 18966.79647481 -18822.37680180 entropy T*S EENTRO = 0.04044385 eigenvalues EBANDS = -2178.77821417 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66879976 eV energy without entropy = -383.70924362 energy(sigma->0) = -383.68228105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.8280280E-02 (-0.8954184E-02) number of electron 183.9999972 magnetization augmentation part 6.1586748 magnetization Broyden mixing: rms(total) = 0.25546E-01 rms(broyden)= 0.25061E-01 rms(prec ) = 0.31497E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2636 3.0596 2.6408 1.2985 1.2985 1.0238 1.0238 0.9130 0.5183 0.5183 0.3415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22087.16855478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07122552 PAW double counting = 18962.86383859 -18818.43976946 entropy T*S EENTRO = 0.04108287 eigenvalues EBANDS = -2175.15978814 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66051948 eV energy without entropy = -383.70160235 energy(sigma->0) = -383.67421377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.8344543E-02 (-0.1081508E-02) number of electron 183.9999972 magnetization augmentation part 6.1580458 magnetization Broyden mixing: rms(total) = 0.45266E-01 rms(broyden)= 0.45181E-01 rms(prec ) = 0.51383E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2933 3.4204 2.5213 1.3117 1.3117 1.1061 1.1061 1.1481 0.7952 0.6181 0.6181 0.2692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22096.13536456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16901295 PAW double counting = 18953.19204782 -18808.75591043 entropy T*S EENTRO = 0.03968773 eigenvalues EBANDS = -2166.30978346 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66886403 eV energy without entropy = -383.70855176 energy(sigma->0) = -383.68209327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.6282924E-02 (-0.5142722E-03) number of electron 183.9999972 magnetization augmentation part 6.1588785 magnetization Broyden mixing: rms(total) = 0.14735E-01 rms(broyden)= 0.14575E-01 rms(prec ) = 0.17784E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3119 3.7445 2.4802 1.4864 1.4864 1.1305 1.1305 1.0104 0.8556 0.8556 0.6456 0.6456 0.2714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22102.31929976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21829644 PAW double counting = 18945.62210727 -18801.18166774 entropy T*S EENTRO = 0.04098170 eigenvalues EBANDS = -2160.18701077 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67514695 eV energy without entropy = -383.71612865 energy(sigma->0) = -383.68880752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1067914E-01 (-0.4577007E-03) number of electron 183.9999972 magnetization augmentation part 6.1590532 magnetization Broyden mixing: rms(total) = 0.13210E-01 rms(broyden)= 0.13157E-01 rms(prec ) = 0.15618E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3444 3.9531 2.4945 1.8927 1.8927 0.9985 0.9985 1.0741 1.0741 0.7342 0.7342 0.6801 0.6801 0.2708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22107.19873582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23578991 PAW double counting = 18940.20114018 -18795.75639219 entropy T*S EENTRO = 0.04246827 eigenvalues EBANDS = -2155.34154235 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68582609 eV energy without entropy = -383.72829436 energy(sigma->0) = -383.69998218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.6480445E-02 (-0.1632018E-03) number of electron 183.9999972 magnetization augmentation part 6.1588170 magnetization Broyden mixing: rms(total) = 0.48289E-02 rms(broyden)= 0.47972E-02 rms(prec ) = 0.67729E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4379 5.2806 2.4744 2.2613 1.8229 1.1790 1.1790 1.0262 1.0262 0.7822 0.7822 0.6947 0.6759 0.6759 0.2708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22110.00496588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24924299 PAW double counting = 18939.80188751 -18795.35650783 entropy T*S EENTRO = 0.04308883 eigenvalues EBANDS = -2152.55649808 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69230654 eV energy without entropy = -383.73539537 energy(sigma->0) = -383.70666948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7224584E-02 (-0.8328439E-04) number of electron 183.9999972 magnetization augmentation part 6.1584970 magnetization Broyden mixing: rms(total) = 0.76678E-02 rms(broyden)= 0.76403E-02 rms(prec ) = 0.86770E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4700 5.8882 2.6347 2.5480 1.5335 1.5335 1.0998 0.9725 0.9725 0.9167 0.9167 0.8176 0.6667 0.6667 0.6121 0.2708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22113.83775059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26441225 PAW double counting = 18938.25393661 -18793.80805375 entropy T*S EENTRO = 0.04483422 eigenvalues EBANDS = -2148.74835579 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69953112 eV energy without entropy = -383.74436534 energy(sigma->0) = -383.71447586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.3312543E-02 (-0.5577523E-04) number of electron 183.9999972 magnetization augmentation part 6.1581681 magnetization Broyden mixing: rms(total) = 0.42807E-02 rms(broyden)= 0.42744E-02 rms(prec ) = 0.50028E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4851 6.2906 2.8681 2.4762 1.6571 1.6571 1.0491 1.0491 1.1417 0.9787 0.9787 0.7139 0.7139 0.6411 0.6411 0.6350 0.2708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22114.95539858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26619294 PAW double counting = 18939.39766402 -18794.95231159 entropy T*S EENTRO = 0.04552656 eigenvalues EBANDS = -2147.63596293 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70284366 eV energy without entropy = -383.74837022 energy(sigma->0) = -383.71801918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.3362618E-02 (-0.2357237E-04) number of electron 183.9999972 magnetization augmentation part 6.1583932 magnetization Broyden mixing: rms(total) = 0.29416E-02 rms(broyden)= 0.29367E-02 rms(prec ) = 0.36235E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5076 6.6559 3.0898 2.4406 1.7488 1.7488 1.0266 1.0266 1.1096 1.0433 1.0433 0.8427 0.8427 0.6598 0.6598 0.7785 0.6423 0.2708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22115.60526050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26009562 PAW double counting = 18941.20221014 -18796.75596409 entropy T*S EENTRO = 0.04661994 eigenvalues EBANDS = -2146.98535331 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70620628 eV energy without entropy = -383.75282622 energy(sigma->0) = -383.72174626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.1848010E-02 (-0.1691311E-04) number of electron 183.9999972 magnetization augmentation part 6.1582267 magnetization Broyden mixing: rms(total) = 0.26532E-02 rms(broyden)= 0.26491E-02 rms(prec ) = 0.33428E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4241 6.6561 3.0898 2.4405 1.7488 1.7488 1.0267 1.0267 1.1101 1.0430 1.0430 0.8428 0.8428 0.6598 0.6598 0.7783 0.6423 0.2708 0.0033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22116.04962422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25854635 PAW double counting = 18942.52758642 -18798.08142804 entropy T*S EENTRO = 0.04778308 eigenvalues EBANDS = -2146.54236379 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70805429 eV energy without entropy = -383.75583737 energy(sigma->0) = -383.72398198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1900180E-03 (-0.6286022E-05) number of electron 183.9999972 magnetization augmentation part 6.1581833 magnetization Broyden mixing: rms(total) = 0.25953E-02 rms(broyden)= 0.25944E-02 rms(prec ) = 0.32822E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3675 6.6507 3.0845 2.4432 1.7352 1.7352 1.0203 1.0203 1.1117 1.0597 1.0597 0.8434 0.8434 0.6593 0.6593 0.7806 0.6432 0.2708 0.1806 0.1806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22116.09486121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25816391 PAW double counting = 18942.53335683 -18798.08717814 entropy T*S EENTRO = 0.04802574 eigenvalues EBANDS = -2146.49719735 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70824431 eV energy without entropy = -383.75627005 energy(sigma->0) = -383.72425289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1860043E-04 (-0.1908075E-06) number of electron 183.9999972 magnetization augmentation part 6.1581668 magnetization Broyden mixing: rms(total) = 0.25161E-02 rms(broyden)= 0.25159E-02 rms(prec ) = 0.31924E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3329 6.6512 3.0858 2.4412 1.7397 1.7397 1.0143 1.0143 1.1197 1.0547 1.0547 0.8490 0.8490 0.7786 0.6588 0.6588 0.6436 0.2708 0.3939 0.3205 0.3205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22116.08965459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25792725 PAW double counting = 18942.57254099 -18798.12639869 entropy T*S EENTRO = 0.04800595 eigenvalues EBANDS = -2146.50212972 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70826291 eV energy without entropy = -383.75626885 energy(sigma->0) = -383.72426489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) : 0.1724326E-04 (-0.4909615E-07) number of electron 183.9999972 magnetization augmentation part 6.1581613 magnetization Broyden mixing: rms(total) = 0.25426E-02 rms(broyden)= 0.25426E-02 rms(prec ) = 0.32063E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5297 6.7970 3.6744 3.2584 2.3692 1.7759 1.7759 1.5176 0.7652 0.7652 0.9080 0.9080 1.0373 1.0373 0.9270 0.9270 0.7175 0.7175 0.6771 0.6771 0.6190 0.2708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22116.07807561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25779490 PAW double counting = 18942.57308745 -18798.12694822 entropy T*S EENTRO = 0.04795005 eigenvalues EBANDS = -2146.51350016 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70824567 eV energy without entropy = -383.75619572 energy(sigma->0) = -383.72422902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.2487879E-05 (-0.1794579E-04) number of electron 183.9999972 magnetization augmentation part 6.1582121 magnetization Broyden mixing: rms(total) = 0.45927E-02 rms(broyden)= 0.45858E-02 rms(prec ) = 0.50314E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6342 7.1318 6.0455 3.3267 2.2884 1.8134 1.7361 1.7361 1.0234 1.0234 1.0831 1.0831 0.7589 0.7589 0.8813 0.8813 0.7112 0.7112 0.6513 0.6513 0.7459 0.6397 0.2708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22115.76362104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25338962 PAW double counting = 18942.95239701 -18798.50619557 entropy T*S EENTRO = 0.04594432 eigenvalues EBANDS = -2146.82160841 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70824815 eV energy without entropy = -383.75419248 energy(sigma->0) = -383.72356293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.2514007E-03 (-0.4420352E-04) number of electron 183.9999972 magnetization augmentation part 6.1580771 magnetization Broyden mixing: rms(total) = 0.61902E-02 rms(broyden)= 0.61847E-02 rms(prec ) = 0.63971E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5876 7.1381 6.4760 3.3339 2.2788 1.7533 1.7533 1.7683 1.0273 1.0273 1.0867 1.0867 0.7512 0.7512 0.8784 0.8784 0.7095 0.7095 0.6495 0.6495 0.7192 0.6448 0.2708 0.1730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22115.48050799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25101422 PAW double counting = 18943.79151747 -18799.34559144 entropy T*S EENTRO = 0.04394843 eigenvalues EBANDS = -2147.10032616 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70849955 eV energy without entropy = -383.75244799 energy(sigma->0) = -383.72314903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.4707811E-04 (-0.1927361E-04) number of electron 183.9999972 magnetization augmentation part 6.1581784 magnetization Broyden mixing: rms(total) = 0.51328E-02 rms(broyden)= 0.51322E-02 rms(prec ) = 0.53859E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5254 7.1699 6.3008 3.3454 2.3008 1.8214 1.7575 1.7575 1.0258 1.0258 1.0800 1.0800 0.7405 0.7405 0.8951 0.8951 0.7234 0.7234 0.6532 0.6532 0.7459 0.6375 0.2708 0.1405 0.1254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22115.49676493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25111225 PAW double counting = 18943.78728129 -18799.34133948 entropy T*S EENTRO = 0.04401550 eigenvalues EBANDS = -2147.08429718 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70854663 eV energy without entropy = -383.75256213 energy(sigma->0) = -383.72321847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.1325652E-03 (-0.4085377E-06) number of electron 183.9999972 magnetization augmentation part 6.1581977 magnetization Broyden mixing: rms(total) = 0.53903E-02 rms(broyden)= 0.53903E-02 rms(prec ) = 0.56329E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5346 7.2312 3.5488 3.5488 3.4222 2.2999 1.9123 1.7944 1.7944 1.0012 1.0012 1.0926 1.0926 0.7627 0.7627 0.7715 0.7715 0.8662 0.8662 0.6589 0.6589 0.7529 0.7529 0.6293 0.2708 0.1012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22115.52860334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25088363 PAW double counting = 18944.07023515 -18799.62439821 entropy T*S EENTRO = 0.04419065 eigenvalues EBANDS = -2147.05243300 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70867920 eV energy without entropy = -383.75286985 energy(sigma->0) = -383.72340941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) :-0.2050383E-03 (-0.4294186E-04) number of electron 183.9999972 magnetization augmentation part 6.1583610 magnetization Broyden mixing: rms(total) = 0.85502E-02 rms(broyden)= 0.85475E-02 rms(prec ) = 0.87965E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5430 7.3881 6.0291 3.4956 2.2482 1.8968 1.8968 1.2703 1.2703 1.7246 1.1028 1.1028 0.9771 0.9771 0.7119 0.7119 0.9272 0.9272 0.7700 0.7700 0.8000 0.8000 0.6579 0.6579 0.6325 0.2708 0.1009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22115.82243919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25015456 PAW double counting = 18945.77828983 -18801.33383944 entropy T*S EENTRO = 0.04657984 eigenvalues EBANDS = -2146.75907576 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70888424 eV energy without entropy = -383.75546408 energy(sigma->0) = -383.72441085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) :-0.6380312E-03 (-0.5401288E-04) number of electron 183.9999972 magnetization augmentation part 6.1583322 magnetization Broyden mixing: rms(total) = 0.36570E-02 rms(broyden)= 0.36512E-02 rms(prec ) = 0.39361E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6365 8.1817 7.5398 3.4587 2.2308 2.2308 1.5641 1.5641 1.8473 1.8473 1.1201 1.1201 0.9850 0.9850 0.9979 0.9979 0.9587 0.6810 0.6810 0.2708 0.7601 0.7601 0.6575 0.6575 0.6776 0.6776 0.6324 0.1009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22115.54392082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24799473 PAW double counting = 18942.66682754 -18798.21968037 entropy T*S EENTRO = 0.04368921 eigenvalues EBANDS = -2147.03587847 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70952227 eV energy without entropy = -383.75321148 energy(sigma->0) = -383.72408534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.1317369E-02 (-0.1919837E-03) number of electron 183.9999972 magnetization augmentation part 6.1582558 magnetization Broyden mixing: rms(total) = 0.74602E-02 rms(broyden)= 0.74562E-02 rms(prec ) = 0.78189E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6408 9.0481 7.5615 3.5215 2.4099 2.4099 1.6255 1.6255 1.7215 1.7215 1.1563 1.1563 1.0929 1.0929 0.9815 0.9815 0.6635 0.6635 0.9279 0.7441 0.7441 0.6556 0.6556 0.7293 0.7293 0.6319 0.2708 0.1009 0.3183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22115.31147724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24700233 PAW double counting = 18939.06460131 -18794.61419119 entropy T*S EENTRO = 0.04131012 eigenvalues EBANDS = -2147.26953088 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71083964 eV energy without entropy = -383.75214976 energy(sigma->0) = -383.72460968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.3946744E-03 (-0.6973202E-04) number of electron 183.9999972 magnetization augmentation part 6.1584136 magnetization Broyden mixing: rms(total) = 0.10872E-01 rms(broyden)= 0.10871E-01 rms(prec ) = 0.11310E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5941 9.2176 7.5591 3.5362 2.3762 2.3762 1.6466 1.6466 1.7501 1.7501 0.9830 0.9830 1.0940 1.0940 1.1485 1.1485 0.6614 0.6614 0.9198 0.7440 0.7440 0.6557 0.6557 0.7268 0.7268 0.6324 0.2708 0.1009 0.2102 0.2102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22115.16530135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24525486 PAW double counting = 18938.20375418 -18793.75287666 entropy T*S EENTRO = 0.04076251 eigenvalues EBANDS = -2147.41427377 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71123431 eV energy without entropy = -383.75199682 energy(sigma->0) = -383.72482181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.2881162E-04 (-0.5128752E-05) number of electron 183.9999972 magnetization augmentation part 6.1584202 magnetization Broyden mixing: rms(total) = 0.11264E-01 rms(broyden)= 0.11264E-01 rms(prec ) = 0.11708E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5672 9.5760 7.5728 3.5329 2.3867 2.3867 1.6535 1.6535 1.7558 1.7558 0.9848 0.9848 1.0922 1.0922 1.1505 1.1505 0.6612 0.6612 0.9202 0.7433 0.7433 0.6556 0.6556 0.7295 0.7295 0.6323 0.2708 0.2497 0.2497 0.1009 0.2831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22115.13947596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24506896 PAW double counting = 18938.27526825 -18793.82435455 entropy T*S EENTRO = 0.04069276 eigenvalues EBANDS = -2147.43990850 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71126312 eV energy without entropy = -383.75195588 energy(sigma->0) = -383.72482738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) :-0.8796552E-04 (-0.1987351E-05) number of electron 183.9999972 magnetization augmentation part 6.1584484 magnetization Broyden mixing: rms(total) = 0.11712E-01 rms(broyden)= 0.11712E-01 rms(prec ) = 0.12184E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4971 7.6090 7.2589 3.5318 2.4625 2.4625 1.3350 1.4992 1.4992 1.6727 1.6727 1.3282 1.1241 1.1241 0.9914 0.9914 1.0484 0.9885 0.6736 0.6736 0.7496 0.7496 0.7457 0.7457 0.6565 0.6565 0.6328 0.2708 0.3957 0.3957 0.1009 0.3633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22115.05181469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24426079 PAW double counting = 18937.93590084 -18793.48468614 entropy T*S EENTRO = 0.04043207 eigenvalues EBANDS = -2147.52688988 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71135109 eV energy without entropy = -383.75178316 energy(sigma->0) = -383.72482845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1357497E-03 (-0.1330754E-04) number of electron 183.9999972 magnetization augmentation part 6.1583998 magnetization Broyden mixing: rms(total) = 0.11362E-01 rms(broyden)= 0.11362E-01 rms(prec ) = 0.11775E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4732 7.7109 4.2948 4.2948 3.5903 2.4864 2.4864 1.6076 1.6076 1.2681 1.2681 1.3825 1.0803 1.0803 1.0946 1.0946 0.9650 0.9650 0.7732 0.7732 0.7593 0.7593 0.7132 0.7132 0.6539 0.6539 0.6311 0.6006 0.6006 0.2708 0.4310 0.4310 0.1009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22115.38145318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24690090 PAW double counting = 18938.18792334 -18793.73733366 entropy T*S EENTRO = 0.04138466 eigenvalues EBANDS = -2147.20008333 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71121534 eV energy without entropy = -383.75260000 energy(sigma->0) = -383.72501023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.6394070E-04 (-0.5084040E-04) number of electron 183.9999972 magnetization augmentation part 6.1582349 magnetization Broyden mixing: rms(total) = 0.11228E-01 rms(broyden)= 0.11227E-01 rms(prec ) = 0.11537E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4968 7.7737 5.0859 5.0859 3.6351 2.5221 2.5221 1.5494 1.5494 1.1706 1.1706 1.0795 1.0795 1.1794 1.1794 1.0823 1.0823 0.9270 0.9270 1.0122 0.6606 0.6606 0.7396 0.7396 0.7359 0.7359 0.6552 0.6552 0.6317 0.2708 0.4006 0.4006 0.3943 0.1009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22115.78865386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25037636 PAW double counting = 18938.81380450 -18794.36374965 entropy T*S EENTRO = 0.04295922 eigenvalues EBANDS = -2146.79733389 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71115140 eV energy without entropy = -383.75411062 energy(sigma->0) = -383.72547114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 396 total energy-change (2. order) : 0.2098809E-03 (-0.1128640E-03) number of electron 183.9999972 magnetization augmentation part 6.1581067 magnetization Broyden mixing: rms(total) = 0.77596E-02 rms(broyden)= 0.77554E-02 rms(prec ) = 0.80006E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5259 7.8913 5.7962 5.7962 3.9316 2.5225 2.5225 1.7426 1.7426 1.2803 1.2803 0.8946 0.8946 1.1382 1.1382 1.0399 1.0399 0.9599 0.9599 0.9538 0.6748 0.6748 0.7437 0.7437 0.7265 0.7265 0.6568 0.6568 0.6322 0.2708 0.4680 0.4680 0.4061 0.4061 0.1009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22116.17754077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25252155 PAW double counting = 18940.55987864 -18796.11167569 entropy T*S EENTRO = 0.04549537 eigenvalues EBANDS = -2146.41106654 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71094152 eV energy without entropy = -383.75643688 energy(sigma->0) = -383.72610664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) : 0.1239887E-03 (-0.1176589E-03) number of electron 183.9999972 magnetization augmentation part 6.1580986 magnetization Broyden mixing: rms(total) = 0.43423E-02 rms(broyden)= 0.43265E-02 rms(prec ) = 0.47580E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5278 7.9291 6.3453 6.3453 3.9785 2.5502 2.5502 1.7998 1.7998 1.2634 1.2634 0.8045 0.8045 1.1088 1.1088 1.0322 1.0322 0.9824 0.9824 0.9562 0.6764 0.6764 0.7297 0.7297 0.7453 0.7453 0.6572 0.6572 0.6320 0.4544 0.4544 0.2708 0.1009 0.4421 0.4421 0.4205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22116.54881386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25364913 PAW double counting = 18943.00813904 -18798.56219903 entropy T*S EENTRO = 0.04872503 eigenvalues EBANDS = -2146.04176375 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71081753 eV energy without entropy = -383.75954256 energy(sigma->0) = -383.72705921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) : 0.2420250E-03 (-0.5182989E-04) number of electron 183.9999972 magnetization augmentation part 6.1580057 magnetization Broyden mixing: rms(total) = 0.58013E-02 rms(broyden)= 0.57861E-02 rms(prec ) = 0.64841E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4849 7.9293 6.3245 6.3245 3.9809 2.5492 2.5492 1.8002 1.8002 1.2625 1.2625 0.8067 0.8067 1.1095 1.1095 1.0331 1.0331 0.9821 0.9821 0.9556 0.6767 0.6767 0.7303 0.7303 0.7460 0.7460 0.6572 0.6572 0.6321 0.0131 0.2708 0.4549 0.4549 0.4429 0.4429 0.4223 0.1009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22116.91491225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25612990 PAW double counting = 18944.41602436 -18799.97149919 entropy T*S EENTRO = 0.05172307 eigenvalues EBANDS = -2145.67948731 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71057550 eV energy without entropy = -383.76229857 energy(sigma->0) = -383.72781653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1940673E-03 (-0.3055593E-04) number of electron 183.9999972 magnetization augmentation part 6.1578485 magnetization Broyden mixing: rms(total) = 0.47087E-02 rms(broyden)= 0.47063E-02 rms(prec ) = 0.51990E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4703 7.9473 6.2817 6.2817 4.0793 2.5302 2.5302 1.8061 1.8061 1.2633 1.2633 0.8124 0.8124 0.3228 1.1327 1.1327 1.0537 1.0537 0.9574 0.9574 0.9482 0.6996 0.6996 0.7545 0.7545 0.7457 0.7457 0.6599 0.6599 0.6296 0.2708 0.5143 0.5143 0.4456 0.4456 0.1009 0.3936 0.3936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22116.72228315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25507437 PAW double counting = 18943.85613992 -18799.41077743 entropy T*S EENTRO = 0.04998244 eigenvalues EBANDS = -2145.87035164 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71076957 eV energy without entropy = -383.76075201 energy(sigma->0) = -383.72743038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6337329E-04 (-0.3530004E-05) number of electron 183.9999972 magnetization augmentation part 6.1579193 magnetization Broyden mixing: rms(total) = 0.49972E-02 rms(broyden)= 0.49972E-02 rms(prec ) = 0.55153E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4480 8.0012 5.9478 5.9478 4.0533 2.5263 2.5263 1.8250 1.8250 1.2385 1.2385 0.6168 0.8789 0.8789 1.0869 1.0869 1.0594 1.0594 0.9614 0.9614 0.8569 0.8569 0.9061 0.6815 0.6815 0.7432 0.7432 0.7028 0.7028 0.6530 0.6530 0.6323 0.2708 0.1009 0.4102 0.4102 0.4505 0.4233 0.4233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22116.73517309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25487187 PAW double counting = 18944.39285842 -18799.94785018 entropy T*S EENTRO = 0.05014438 eigenvalues EBANDS = -2145.85713026 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71083294 eV energy without entropy = -383.76097733 energy(sigma->0) = -383.72754774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 260 total energy-change (2. order) :-0.1738024E-03 (-0.3036511E-05) number of electron 183.9999972 magnetization augmentation part 6.1579541 magnetization Broyden mixing: rms(total) = 0.45548E-02 rms(broyden)= 0.45537E-02 rms(prec ) = 0.49722E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4025 8.2997 4.6944 3.7945 3.7945 2.4399 2.2966 2.1119 2.1119 1.5080 1.5080 1.1990 0.8854 0.8854 1.2443 1.2443 1.0160 1.0160 1.0099 1.0099 1.0447 1.0447 0.6818 0.6818 0.7655 0.7655 0.8737 0.7720 0.7720 0.7879 0.6584 0.6584 0.6344 0.2708 0.1009 0.4187 0.4187 0.4556 0.4111 0.4111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22116.61942746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25332653 PAW double counting = 18944.50659516 -18800.06126582 entropy T*S EENTRO = 0.04930435 eigenvalues EBANDS = -2145.97098542 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71100675 eV energy without entropy = -383.76031109 energy(sigma->0) = -383.72744153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.6774290E-03 (-0.1460175E-03) number of electron 183.9999972 magnetization augmentation part 6.1579970 magnetization Broyden mixing: rms(total) = 0.22284E-02 rms(broyden)= 0.21639E-02 rms(prec ) = 0.23143E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4233 8.3219 6.9735 4.9761 2.5505 2.3431 2.3431 1.5196 1.5196 1.5112 1.5112 1.8596 1.3833 1.3833 0.8820 0.8820 1.0564 1.0564 0.9738 0.9738 0.9244 0.9244 0.9322 0.6851 0.6851 0.7740 0.7740 0.8137 0.7058 0.7058 0.6571 0.6571 0.6293 0.2708 0.5528 0.1009 0.4195 0.4195 0.4593 0.4101 0.4101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22115.90097165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24724576 PAW double counting = 18942.69205219 -18798.24394404 entropy T*S EENTRO = 0.04407875 eigenvalues EBANDS = -2146.68159111 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71168418 eV energy without entropy = -383.75576293 energy(sigma->0) = -383.72637709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.3829845E-03 (-0.2070132E-03) number of electron 183.9999972 magnetization augmentation part 6.1582870 magnetization Broyden mixing: rms(total) = 0.59974E-02 rms(broyden)= 0.59903E-02 rms(prec ) = 0.62984E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4059 8.3845 7.3949 4.9943 2.5391 2.2290 2.2290 2.2086 1.4558 1.4558 1.5191 1.5191 1.3354 1.3354 0.8763 0.8763 1.0823 1.0823 0.9845 0.9845 1.0165 0.9067 0.9067 0.6881 0.6881 0.7221 0.7221 0.7419 0.7419 0.7815 0.6570 0.6570 0.6250 0.6033 0.1009 0.2708 0.4178 0.4178 0.4511 0.4101 0.4101 0.2195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22115.47832357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24403820 PAW double counting = 18941.31356432 -18796.86377555 entropy T*S EENTRO = 0.04197856 eigenvalues EBANDS = -2147.10099502 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71206716 eV energy without entropy = -383.75404572 energy(sigma->0) = -383.72606001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.9419180E-04 (-0.3798608E-04) number of electron 183.9999972 magnetization augmentation part 6.1583935 magnetization Broyden mixing: rms(total) = 0.79738E-02 rms(broyden)= 0.79728E-02 rms(prec ) = 0.82722E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3778 8.3805 7.2045 5.0436 2.5678 2.3720 2.1555 2.1555 1.4637 1.4637 1.5441 1.5441 1.3835 1.3835 0.8719 0.8719 1.0509 1.0509 0.9727 0.9727 0.9994 0.8961 0.8961 0.6999 0.6999 0.6919 0.6919 0.7487 0.7487 0.6572 0.6572 0.7193 0.6792 0.6372 0.1009 0.4161 0.4161 0.2708 0.4406 0.2736 0.2736 0.4000 0.4000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22115.42805698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24377264 PAW double counting = 18940.95180762 -18796.50170446 entropy T*S EENTRO = 0.04175189 eigenvalues EBANDS = -2147.15117799 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71216135 eV energy without entropy = -383.75391324 energy(sigma->0) = -383.72607865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) : 0.4727507E-04 (-0.1359460E-05) number of electron 183.9999972 magnetization augmentation part 6.1584171 magnetization Broyden mixing: rms(total) = 0.75594E-02 rms(broyden)= 0.75594E-02 rms(prec ) = 0.78546E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3779 8.3589 7.5434 5.1030 2.6279 2.4263 2.1268 2.1268 1.3940 1.3940 1.5816 1.5816 0.9158 0.9158 1.2629 1.2629 1.1465 1.0333 1.0333 0.9436 0.9436 0.7562 0.7562 0.9035 0.9035 0.6772 0.6772 0.7624 0.7624 0.6589 0.6589 0.7481 0.7069 0.6412 0.5810 0.5810 0.1009 0.4173 0.4173 0.2708 0.4429 0.4165 0.4165 0.2704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22115.51636255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24439567 PAW double counting = 18941.28968072 -18796.83993431 entropy T*S EENTRO = 0.04214284 eigenvalues EBANDS = -2147.06348237 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71211408 eV energy without entropy = -383.75425692 energy(sigma->0) = -383.72616169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 252 total energy-change (2. order) :-0.2546029E-04 (-0.1619697E-05) number of electron 183.9999972 magnetization augmentation part 6.1583245 magnetization Broyden mixing: rms(total) = 0.71413E-02 rms(broyden)= 0.71413E-02 rms(prec ) = 0.74229E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3831 8.3563 8.0588 5.1738 2.5778 2.5778 1.9755 1.9755 1.6586 1.6586 1.3243 1.3243 1.0876 1.0876 1.3587 1.3587 0.8925 0.8925 1.1202 1.0524 1.0524 0.9338 0.9338 0.8772 0.8772 0.6833 0.6833 0.7697 0.7697 0.7318 0.7318 0.6589 0.6589 0.6363 0.5831 0.5831 0.1009 0.2708 0.4149 0.4149 0.4150 0.4150 0.4280 0.4280 0.2930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22115.49063928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24441193 PAW double counting = 18941.23160921 -18796.78185613 entropy T*S EENTRO = 0.04208026 eigenvalues EBANDS = -2147.08919144 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71213954 eV energy without entropy = -383.75421980 energy(sigma->0) = -383.72616629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3707271E-04 (-0.2442866E-06) number of electron 183.9999972 magnetization augmentation part 6.1583063 magnetization Broyden mixing: rms(total) = 0.71252E-02 rms(broyden)= 0.71251E-02 rms(prec ) = 0.74051E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4340 8.7904 8.3119 5.1789 2.5555 1.3834 1.3834 1.8882 1.8882 2.0893 2.0893 1.3040 1.3040 0.8447 0.8447 1.2533 1.2533 1.1429 0.9589 0.9589 0.9820 0.9820 0.7023 0.7023 0.1056 0.3973 0.3973 0.7487 0.7487 0.6467 0.6467 0.7339 0.5789 0.5789 0.2170 0.2779 0.4100 0.4100 0.6091 0.6091 0.4517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22115.44026838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24395171 PAW double counting = 18941.01387649 -18796.56404885 entropy T*S EENTRO = 0.04192642 eigenvalues EBANDS = -2147.13905993 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71217661 eV energy without entropy = -383.75410303 energy(sigma->0) = -383.72615208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 51) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) :-0.8214430E-04 (-0.2812719E-05) number of electron 183.9999972 magnetization augmentation part 6.1583163 magnetization Broyden mixing: rms(total) = 0.75324E-02 rms(broyden)= 0.75323E-02 rms(prec ) = 0.78293E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4255 9.3603 8.3068 5.1793 2.5646 1.9901 1.9901 1.2585 1.2585 2.1021 2.1021 1.3202 1.3202 0.8637 0.8637 1.2294 1.2294 1.2397 0.9704 0.9704 0.7172 0.7172 0.9612 0.9612 0.0906 0.3697 0.3697 0.6752 0.6752 0.7505 0.7505 0.1928 0.6016 0.6016 0.7193 0.2864 0.4257 0.4257 0.3896 0.4322 0.5917 0.6191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22115.30309806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24310628 PAW double counting = 18940.66057192 -18796.21044993 entropy T*S EENTRO = 0.04145156 eigenvalues EBANDS = -2147.27528645 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71225875 eV energy without entropy = -383.75371032 energy(sigma->0) = -383.72607594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 52) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.5922211E-04 (-0.5616530E-05) number of electron 183.9999972 magnetization augmentation part 6.1583402 magnetization Broyden mixing: rms(total) = 0.82993E-02 rms(broyden)= 0.82992E-02 rms(prec ) = 0.86390E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3881 9.2590 8.3047 5.1789 2.4802 1.9701 1.9701 2.1280 2.1280 1.1178 1.1178 1.3525 1.3525 1.3320 0.8158 0.8158 0.2217 1.1905 1.1905 0.9726 0.9726 0.6901 0.6901 0.9566 0.9566 0.7005 0.7005 0.7380 0.7380 0.7862 0.3806 0.3806 0.1817 0.1817 0.5989 0.5989 0.2659 0.4172 0.4172 0.4170 0.4170 0.5763 0.6413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22115.22866385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24270754 PAW double counting = 18940.43244603 -18795.98210978 entropy T*S EENTRO = 0.04118838 eigenvalues EBANDS = -2147.34933221 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71231798 eV energy without entropy = -383.75350635 energy(sigma->0) = -383.72604743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 53) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.3317953E-05 (-0.1061584E-05) number of electron 183.9999972 magnetization augmentation part 6.1583402 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15771.88974032 -Hartree energ DENC = -22115.22808340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24270146 PAW double counting = 18940.40499469 -18795.95466291 entropy T*S EENTRO = 0.04118922 eigenvalues EBANDS = -2147.34990627 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71232129 eV energy without entropy = -383.75351051 energy(sigma->0) = -383.72605103 -------------------------------------------------------------------------------------------------------- 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 -57.2622 2 -57.2903 3 -57.3542 4 -57.9860 5 -57.8925 6 -58.3081 7 -92.9239 8 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-.367E+01 0.514E+01 0.355E+01 -.908E-02 0.113E-01 0.833E-02 ----------------------------------------------------------------------------------------------- -.104E+03 -.600E+02 0.583E+01 -.327E-12 0.327E-12 0.568E-12 0.104E+03 0.602E+02 -.575E+01 -.125E+00 -.182E+00 -.958E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.85822 11.12451 6.19825 -0.052194 -0.002332 0.031682 10.72544 8.88805 8.37945 -0.027850 0.020278 0.002907 13.63924 9.73175 5.91369 -0.039665 0.001976 0.007321 18.86931 12.72760 5.24531 0.002476 0.021257 0.008763 17.90353 10.83943 7.53059 -0.001941 0.007602 0.015369 19.24194 14.83767 7.55142 -0.000085 0.005884 0.010706 10.15691 10.59361 7.85816 0.075743 0.011914 0.006993 12.70424 11.33976 6.13342 0.077519 -0.033841 -0.024236 6.99673 10.64698 8.37356 0.030471 0.129574 -0.030563 5.73278 8.92225 10.49609 0.042923 -0.030344 0.054680 6.42284 7.73503 7.75864 0.019181 -0.051053 0.004341 17.57814 11.47936 5.80748 0.006202 -0.054661 -0.040310 18.69872 14.49789 5.79363 0.000602 -0.017480 -0.007126 17.40514 8.98150 3.70655 -0.006685 -0.130854 -0.000951 16.47287 6.29207 4.70500 -0.057337 -0.070764 -0.128897 19.41860 6.91144 4.73132 -0.065230 -0.011228 -0.010994 10.55260 11.72830 8.99909 0.037036 -0.002694 -0.028475 8.50985 10.56389 7.75216 -0.086804 -0.002005 0.007490 13.09487 12.03931 7.61569 -0.031345 -0.012195 0.032107 13.09299 12.37305 4.88989 -0.045562 -0.024939 0.012739 16.07692 12.20810 5.72515 0.004653 0.073518 -0.002055 17.59497 10.18783 4.79937 -0.003735 0.115966 0.085534 17.05239 14.79416 5.62144 0.010110 -0.003111 0.003948 19.53180 15.48391 4.74565 -0.013403 -0.011135 -0.012884 6.40850 9.08879 8.88533 -0.014709 -0.065791 0.001312 6.24025 8.15684 6.10219 0.056194 -0.002553 -0.010237 4.22055 9.70186 10.80029 0.009368 0.033801 0.014222 17.78122 7.41700 4.35198 0.020735 0.086286 -0.008637 20.64808 7.83542 3.96418 0.056208 0.060673 -0.107163 15.75520 5.42969 3.39607 0.056516 0.079635 0.253044 10.55867 10.40989 5.41398 -0.002415 -0.007662 -0.006722 10.39141 12.09185 5.94317 -0.003828 -0.001063 -0.004780 11.44978 12.09557 8.85543 -0.030970 -0.020644 0.004992 10.46450 8.11659 7.63948 -0.002119 -0.000004 -0.001496 10.25323 8.61210 9.33483 0.000387 -0.000799 -0.008670 11.81498 8.86382 8.52947 -0.000065 0.001109 0.001330 14.72019 9.92452 5.86834 0.001874 -0.012147 0.006323 13.35267 9.24474 4.96917 -0.007090 -0.011639 0.002698 13.45259 9.02196 6.73221 -0.012665 -0.005821 0.003284 14.01933 12.32308 7.70909 0.021684 -0.017644 -0.004883 14.05215 12.39810 4.71619 0.049202 -0.028223 -0.017247 6.94548 11.53412 9.57740 0.003773 -0.013884 -0.019446 6.12937 11.21204 7.29838 0.013832 -0.011045 0.015760 5.53252 7.45930 10.71192 0.006731 0.024601 -0.012131 6.68018 9.50493 11.48841 -0.008848 -0.004459 -0.019451 7.72146 7.00128 7.84630 -0.019492 0.016064 -0.000872 5.29529 6.84144 8.15841 0.001584 0.016659 0.000296 7.05107 8.45065 5.56220 -0.015331 -0.005013 0.009336 5.40155 8.62539 5.77088 -0.038497 0.025032 -0.018684 4.19688 10.69446 11.02449 0.005496 -0.001946 -0.000838 3.38015 9.42662 10.29775 -0.030531 -0.011969 -0.014929 19.87090 12.36106 5.52649 0.018130 0.000356 -0.005532 18.84373 12.74331 4.14083 0.002780 -0.000578 -0.006194 16.15846 13.19035 5.65708 0.020854 -0.020316 0.005664 18.86691 10.30772 7.57341 -0.012061 0.002183 0.006025 17.11935 10.12955 7.83523 -0.004763 0.008414 -0.004932 17.93050 11.65062 8.27440 -0.007808 -0.003084 -0.007797 19.08454 15.89339 7.82436 0.000333 -0.006446 -0.000185 20.30965 14.60943 7.69201 -0.001487 -0.001969 0.001807 18.67232 14.22670 8.26787 -0.000188 0.000705 -0.004305 16.73697 15.71027 5.57746 -0.008102 0.005242 -0.000224 20.06777 16.19824 5.12106 0.013659 0.021676 0.005677 15.97599 8.94033 3.27529 0.000376 0.002318 -0.002877 18.28194 9.30154 2.54481 0.006475 0.007689 -0.008779 17.07089 5.27679 5.62153 0.003563 -0.005843 0.012448 15.36813 7.05108 5.35294 -0.000060 0.000401 0.004865 19.69592 7.03418 6.19293 0.010831 0.002395 0.021872 19.53272 5.48307 4.30850 0.010286 0.005032 0.004396 21.04826 8.65184 4.41820 -0.009857 -0.029236 -0.012847 20.73781 7.89496 2.95135 -0.014940 -0.006501 0.099915 15.08954 5.89351 2.78740 -0.084507 0.052518 -0.087840 16.27705 4.72129 2.89163 0.064381 -0.085844 -0.075659 ----------------------------------------------------------------------------------- total drift: 0.039003 0.024289 -0.019670 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.7123212941 eV energy without entropy= -383.7535105138 energy(sigma->0) = -383.72605103 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.497 0.013 2.181 2 0.672 1.505 0.017 2.195 3 0.672 1.505 0.017 2.195 4 0.671 1.494 0.013 2.178 5 0.672 1.505 0.017 2.194 6 0.671 1.505 0.017 2.193 7 0.666 0.958 0.333 1.957 8 0.673 0.961 0.316 1.950 9 0.673 0.965 0.275 1.914 10 0.679 0.981 0.236 1.895 11 0.679 0.980 0.236 1.896 12 0.664 0.956 0.333 1.953 13 0.672 0.959 0.317 1.948 14 0.672 0.965 0.278 1.915 15 0.678 0.981 0.236 1.896 16 0.679 0.980 0.239 1.898 17 1.245 2.948 0.011 4.204 18 1.233 2.980 0.004 4.217 19 1.243 2.946 0.010 4.199 20 1.247 2.941 0.011 4.198 21 1.244 2.946 0.010 4.200 22 1.230 2.990 0.004 4.223 23 1.240 2.956 0.010 4.206 24 1.245 2.945 0.010 4.201 25 0.976 2.188 0.006 3.169 26 0.962 2.239 0.014 3.215 27 0.964 2.230 0.014 3.208 28 0.974 2.196 0.006 3.176 29 0.959 2.243 0.013 3.216 30 0.962 2.239 0.014 3.215 31 0.160 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 0.162 0.002 0.000 0.164 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.160 41 0.152 0.006 0.000 0.159 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.151 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.160 0.004 0.000 0.165 49 0.161 0.004 0.000 0.166 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.146 0.006 0.000 0.152 55 0.161 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 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 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 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 0.162 0.004 0.000 0.166 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.08 55.79 3.04 91.91 total amount of memory used by VASP MPI-rank0 1508457. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 382.906 User time (sec): 374.705 System time (sec): 8.200 Elapsed time (sec): 382.939 Maximum memory used (kb): 3041240. Average memory used (kb): N/A Minor page faults: 350446 Major page faults: 0 Voluntary context switches: 4391