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 00:19:55 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.216 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.268 0.397 0.278- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.137 0.456 0.228- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.645 0.639 0.486- 53 1.10 52 1.10 13 1.86 12 1.87 5 0.550 0.582 0.489- 56 1.09 55 1.09 57 1.10 12 1.85 6 0.595 0.776 0.486- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.269 0.490 0.285- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.449 0.474 0.361- 45 1.48 44 1.50 27 1.73 25 1.73 11 0.375 0.422 0.486- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.606 0.575 0.439- 22 1.64 21 1.66 5 1.85 4 1.87 13 0.642 0.726 0.441- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.635 0.423 0.434- 64 1.49 63 1.50 22 1.64 28 1.73 15 0.571 0.321 0.364- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.565 0.367 0.559- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.282 0.523 0.187- 33 0.98 7 1.65 18 0.310 0.510 0.356- 9 1.65 7 1.65 19 0.193 0.561 0.152- 40 0.97 8 1.68 20 0.134 0.596 0.273- 41 0.97 8 1.67 21 0.603 0.584 0.328- 54 0.98 12 1.66 22 0.625 0.500 0.462- 12 1.64 14 1.64 23 0.638 0.715 0.331- 61 0.97 13 1.68 24 0.690 0.767 0.457- 62 0.97 13 1.67 25 0.396 0.476 0.403- 10 1.73 9 1.75 11 1.76 26 0.346 0.460 0.571- 48 1.02 49 1.02 11 1.72 27 0.470 0.555 0.365- 51 1.02 50 1.02 10 1.73 28 0.590 0.370 0.453- 14 1.73 16 1.76 15 1.76 29 0.601 0.386 0.646- 69 1.02 70 1.02 16 1.72 30 0.606 0.258 0.327- 72 1.02 71 1.02 15 1.73 31 0.204 0.498 0.385- 1 1.10 32 0.223 0.578 0.351- 1 1.10 33 0.257 0.543 0.156- 17 0.98 34 0.262 0.374 0.344- 2 1.10 35 0.299 0.378 0.251- 2 1.10 36 0.241 0.380 0.233- 2 1.10 37 0.111 0.462 0.178- 3 1.10 38 0.122 0.438 0.290- 3 1.10 39 0.160 0.416 0.204- 3 1.10 40 0.175 0.584 0.108- 19 0.97 41 0.105 0.584 0.299- 20 0.97 42 0.377 0.559 0.271- 9 1.49 43 0.360 0.598 0.422- 9 1.49 44 0.474 0.423 0.414- 10 1.50 45 0.452 0.457 0.265- 10 1.48 46 0.344 0.373 0.445- 11 1.49 47 0.415 0.388 0.525- 11 1.49 48 0.315 0.476 0.560- 26 1.02 49 0.362 0.490 0.615- 26 1.02 50 0.495 0.569 0.322- 27 1.02 51 0.476 0.577 0.424- 27 1.02 52 0.641 0.641 0.559- 4 1.10 53 0.679 0.620 0.473- 4 1.10 54 0.615 0.626 0.307- 21 0.98 55 0.549 0.572 0.561- 5 1.09 56 0.529 0.544 0.458- 5 1.09 57 0.534 0.631 0.477- 5 1.10 58 0.594 0.827 0.456- 6 1.10 59 0.597 0.782 0.559- 6 1.10 60 0.563 0.752 0.471- 6 1.10 61 0.646 0.752 0.293- 23 0.97 62 0.690 0.802 0.501- 24 0.97 63 0.647 0.418 0.338- 14 1.50 64 0.675 0.402 0.489- 14 1.49 65 0.529 0.289 0.397- 15 1.49 66 0.562 0.364 0.285- 15 1.49 67 0.528 0.417 0.566- 16 1.49 68 0.548 0.298 0.571- 16 1.49 69 0.607 0.435 0.661- 29 1.02 70 0.628 0.357 0.659- 29 1.02 71 0.630 0.270 0.282- 30 1.02 72 0.615 0.221 0.368- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.215533310 0.526807080 0.326738110 0.267526090 0.396649880 0.277943470 0.137292480 0.455550640 0.228016150 0.644758650 0.639062670 0.485830550 0.549573190 0.581981210 0.489380360 0.594717310 0.776148870 0.485762800 0.269472750 0.489821850 0.284993820 0.168843470 0.535238670 0.245718990 0.360983200 0.539013930 0.361046780 0.449279790 0.473912270 0.360668450 0.375240260 0.421997060 0.485711250 0.605621400 0.575339850 0.438510770 0.642320120 0.725644400 0.441039480 0.635431620 0.422525760 0.434402790 0.570712210 0.320944530 0.364032970 0.565269910 0.367116730 0.558574700 0.282054850 0.522845170 0.187148100 0.309508630 0.510179900 0.355858270 0.193371140 0.561189330 0.151556780 0.133515280 0.596295230 0.272734830 0.602626330 0.583513350 0.328479310 0.624915520 0.500469460 0.462249520 0.638068080 0.714851170 0.330501890 0.689836500 0.767058060 0.456761700 0.395582430 0.476066710 0.402767590 0.346139310 0.459691780 0.570893260 0.469899110 0.554546110 0.364662950 0.590189910 0.370409220 0.452659660 0.600631900 0.385781530 0.645574860 0.605613940 0.258390040 0.326573010 0.203941650 0.498184180 0.385207880 0.223400740 0.577622270 0.350917870 0.256546970 0.543024970 0.156376750 0.262363230 0.373633590 0.343750310 0.299234360 0.377574410 0.251200060 0.240744160 0.379529920 0.233274780 0.110781170 0.461775840 0.177960490 0.121768000 0.437826980 0.290230330 0.159715670 0.415764000 0.204414810 0.174848190 0.584212900 0.108304570 0.105107070 0.584036030 0.298808910 0.377304190 0.558993320 0.271233440 0.359814400 0.597811870 0.422032880 0.474146500 0.422537260 0.414188220 0.452268820 0.456977690 0.264787240 0.343845380 0.372768550 0.445172030 0.414772960 0.387656490 0.524653300 0.314581190 0.476180970 0.559894200 0.362145460 0.490076120 0.614780600 0.494573380 0.569018060 0.322311990 0.475773670 0.576573530 0.424488140 0.640514000 0.640552610 0.558893940 0.678777920 0.620328160 0.473452190 0.615173290 0.625810280 0.306555370 0.548652020 0.571639870 0.560923120 0.528869920 0.543840910 0.457783750 0.534047110 0.630973520 0.476653420 0.593940190 0.826575210 0.456360740 0.596759440 0.781657600 0.558725610 0.562633090 0.752005770 0.470593680 0.646022220 0.752313780 0.292597040 0.690253690 0.802083190 0.501323320 0.647009750 0.417552310 0.337594440 0.674661020 0.402273330 0.489206750 0.528847610 0.289240980 0.396889020 0.562418070 0.364056730 0.284503810 0.528269570 0.416511490 0.565562630 0.548266730 0.297574250 0.570858570 0.607260630 0.434527130 0.661036350 0.627816160 0.356647510 0.659220380 0.630175910 0.269561700 0.282471230 0.615103680 0.220755180 0.367820770 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) 0.21553331 0.52680708 0.32673811 0.26752609 0.39664988 0.27794347 0.13729248 0.45555064 0.22801615 0.64475865 0.63906267 0.48583055 0.54957319 0.58198121 0.48938036 0.59471731 0.77614887 0.48576280 0.26947275 0.48982185 0.28499382 0.16884347 0.53523867 0.24571899 0.36098320 0.53901393 0.36104678 0.44927979 0.47391227 0.36066845 0.37524026 0.42199706 0.48571125 0.60562140 0.57533985 0.43851077 0.64232012 0.72564440 0.44103948 0.63543162 0.42252576 0.43440279 0.57071221 0.32094453 0.36403297 0.56526991 0.36711673 0.55857470 0.28205485 0.52284517 0.18714810 0.30950863 0.51017990 0.35585827 0.19337114 0.56118933 0.15155678 0.13351528 0.59629523 0.27273483 0.60262633 0.58351335 0.32847931 0.62491552 0.50046946 0.46224952 0.63806808 0.71485117 0.33050189 0.68983650 0.76705806 0.45676170 0.39558243 0.47606671 0.40276759 0.34613931 0.45969178 0.57089326 0.46989911 0.55454611 0.36466295 0.59018991 0.37040922 0.45265966 0.60063190 0.38578153 0.64557486 0.60561394 0.25839004 0.32657301 0.20394165 0.49818418 0.38520788 0.22340074 0.57762227 0.35091787 0.25654697 0.54302497 0.15637675 0.26236323 0.37363359 0.34375031 0.29923436 0.37757441 0.25120006 0.24074416 0.37952992 0.23327478 0.11078117 0.46177584 0.17796049 0.12176800 0.43782698 0.29023033 0.15971567 0.41576400 0.20441481 0.17484819 0.58421290 0.10830457 0.10510707 0.58403603 0.29880891 0.37730419 0.55899332 0.27123344 0.35981440 0.59781187 0.42203288 0.47414650 0.42253726 0.41418822 0.45226882 0.45697769 0.26478724 0.34384538 0.37276855 0.44517203 0.41477296 0.38765649 0.52465330 0.31458119 0.47618097 0.55989420 0.36214546 0.49007612 0.61478060 0.49457338 0.56901806 0.32231199 0.47577367 0.57657353 0.42448814 0.64051400 0.64055261 0.55889394 0.67877792 0.62032816 0.47345219 0.61517329 0.62581028 0.30655537 0.54865202 0.57163987 0.56092312 0.52886992 0.54384091 0.45778375 0.53404711 0.63097352 0.47665342 0.59394019 0.82657521 0.45636074 0.59675944 0.78165760 0.55872561 0.56263309 0.75200577 0.47059368 0.64602222 0.75231378 0.29259704 0.69025369 0.80208319 0.50132332 0.64700975 0.41755231 0.33759444 0.67466102 0.40227333 0.48920675 0.52884761 0.28924098 0.39688902 0.56241807 0.36405673 0.28450381 0.52826957 0.41651149 0.56556263 0.54826673 0.29757425 0.57085857 0.60726063 0.43452713 0.66103635 0.62781616 0.35664751 0.65922038 0.63017591 0.26956170 0.28247123 0.61510368 0.22075518 0.36782077 position of ions in cartesian coordinates (Angst): 6.46599930 10.53614160 4.90107165 8.02578270 7.93299760 4.16915205 4.11877440 9.11101280 3.42024225 19.34275950 12.78125340 7.28745825 16.48719570 11.63962420 7.34070540 17.84151930 15.52297740 7.28644200 8.08418250 9.79643700 4.27490730 5.06530410 10.70477340 3.68578485 10.82949600 10.78027860 5.41570170 13.47839370 9.47824540 5.41002675 11.25720780 8.43994120 7.28566875 18.16864200 11.50679700 6.57766155 19.26960360 14.51288800 6.61559220 19.06294860 8.45051520 6.51604185 17.12136630 6.41889060 5.46049455 16.95809730 7.34233460 8.37862050 8.46164550 10.45690340 2.80722150 9.28525890 10.20359800 5.33787405 5.80113420 11.22378660 2.27335170 4.00545840 11.92590460 4.09102245 18.07878990 11.67026700 4.92718965 18.74746560 10.00938920 6.93374280 19.14204240 14.29702340 4.95752835 20.69509500 15.34116120 6.85142550 11.86747290 9.52133420 6.04151385 10.38417930 9.19383560 8.56339890 14.09697330 11.09092220 5.46994425 17.70569730 7.40818440 6.78989490 18.01895700 7.71563060 9.68362290 18.16841820 5.16780080 4.89859515 6.11824950 9.96368360 5.77811820 6.70202220 11.55244540 5.26376805 7.69640910 10.86049940 2.34565125 7.87089690 7.47267180 5.15625465 8.97703080 7.55148820 3.76800090 7.22232480 7.59059840 3.49912170 3.32343510 9.23551680 2.66940735 3.65304000 8.75653960 4.35345495 4.79147010 8.31528000 3.06622215 5.24544570 11.68425800 1.62456855 3.15321210 11.68072060 4.48213365 11.31912570 11.17986640 4.06850160 10.79443200 11.95623740 6.33049320 14.22439500 8.45074520 6.21282330 13.56806460 9.13955380 3.97180860 10.31536140 7.45537100 6.67758045 12.44318880 7.75312980 7.86979950 9.43743570 9.52361940 8.39841300 10.86436380 9.80152240 9.22170900 14.83720140 11.38036120 4.83467985 14.27321010 11.53147060 6.36732210 19.21542000 12.81105220 8.38340910 20.36333760 12.40656320 7.10178285 18.45519870 12.51620560 4.59833055 16.45956060 11.43279740 8.41384680 15.86609760 10.87681820 6.86675625 16.02141330 12.61947040 7.14980130 17.81820570 16.53150420 6.84541110 17.90278320 15.63315200 8.38088415 16.87899270 15.04011540 7.05890520 19.38066660 15.04627560 4.38895560 20.70761070 16.04166380 7.51984980 19.41029250 8.35104620 5.06391660 20.23983060 8.04546660 7.33810125 15.86542830 5.78481960 5.95333530 16.87254210 7.28113460 4.26755715 15.84808710 8.33022980 8.48343945 16.44800190 5.95148500 8.56287855 18.21781890 8.69054260 9.91554525 18.83448480 7.13295020 9.88830570 18.90527730 5.39123400 4.23706845 18.45311040 4.41510360 5.51731155 -------------------------------------------------------------------------------------------------------- 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 563026. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7994. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2396 Maximum index for augmentation-charges 1423 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1451658E+04 (-0.4422915E+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 = 14861.22236593 -Hartree energ DENC = -20376.30811822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.30414848 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00346441 eigenvalues EBANDS = -1103.40713445 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1451.65774951 eV energy without entropy = 1451.66121392 energy(sigma->0) = 1451.65890431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223746E+04 (-0.1147647E+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 = 14861.22236593 -Hartree energ DENC = -20376.30811822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.30414848 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05461742 eigenvalues EBANDS = -2327.21073122 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.91223457 eV energy without entropy = 227.85761716 energy(sigma->0) = 227.89402877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5933282E+03 (-0.5900183E+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 = 14861.22236593 -Hartree energ DENC = -20376.30811822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.30414848 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03320031 eigenvalues EBANDS = -2920.51754623 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.41599754 eV energy without entropy = -365.44919785 energy(sigma->0) = -365.42706431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6783456E+02 (-0.6758184E+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 = 14861.22236593 -Hartree energ DENC = -20376.30811822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.30414848 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03958871 eigenvalues EBANDS = -2988.35849946 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.25056238 eV energy without entropy = -433.29015109 energy(sigma->0) = -433.26375861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1482964E+01 (-0.1480522E+01) number of electron 184.0000037 magnetization augmentation part 8.2888953 magnetization Broyden mixing: rms(total) = 0.42687E+01 rms(broyden)= 0.42663E+01 rms(prec ) = 0.44285E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.22236593 -Hartree energ DENC = -20376.30811822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.30414848 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03998817 eigenvalues EBANDS = -2989.84186325 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.73352671 eV energy without entropy = -434.77351488 energy(sigma->0) = -434.74685610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4588838E+02 (-0.1484898E+02) number of electron 184.0000021 magnetization augmentation part 6.3912292 magnetization Broyden mixing: rms(total) = 0.20839E+01 rms(broyden)= 0.20831E+01 rms(prec ) = 0.21222E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1511 1.1511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.22236593 -Hartree energ DENC = -20804.92366406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.56536159 PAW double counting = 10140.21227390 -9994.73090808 entropy T*S EENTRO = 0.05310794 eigenvalues EBANDS = -2535.48538513 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.84514231 eV energy without entropy = -388.89825025 energy(sigma->0) = -388.86284496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3446000E+01 (-0.1334361E+01) number of electron 184.0000020 magnetization augmentation part 6.1018095 magnetization Broyden mixing: rms(total) = 0.10416E+01 rms(broyden)= 0.10414E+01 rms(prec ) = 0.10668E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2869 1.2869 1.2869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.22236593 -Hartree energ DENC = -20947.96411612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.73259243 PAW double counting = 15056.58090512 -14911.82307076 entropy T*S EENTRO = 0.03817418 eigenvalues EBANDS = -2396.42769903 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.39914265 eV energy without entropy = -385.43731683 energy(sigma->0) = -385.41186737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1453414E+01 (-0.2245761E+00) number of electron 184.0000021 magnetization augmentation part 6.1952464 magnetization Broyden mixing: rms(total) = 0.43160E+00 rms(broyden)= 0.43155E+00 rms(prec ) = 0.45061E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4655 2.2557 1.0704 1.0704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.22236593 -Hartree energ DENC = -21021.81277438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.71685156 PAW double counting = 17295.16096006 -17150.61942539 entropy T*S EENTRO = 0.04148912 eigenvalues EBANDS = -2324.89690123 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.94572873 eV energy without entropy = -383.98721785 energy(sigma->0) = -383.95955843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5699628E+00 (-0.7191278E-01) number of electron 184.0000022 magnetization augmentation part 6.1705912 magnetization Broyden mixing: rms(total) = 0.10833E+00 rms(broyden)= 0.10824E+00 rms(prec ) = 0.12796E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3688 2.2838 1.0032 1.0032 1.1850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.22236593 -Hartree energ DENC = -21104.54202815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.81916487 PAW double counting = 18969.92705261 -18825.68872327 entropy T*S EENTRO = 0.04277953 eigenvalues EBANDS = -2245.39808303 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37576591 eV energy without entropy = -383.41854544 energy(sigma->0) = -383.39002575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.4997294E-01 (-0.2278757E-01) number of electron 184.0000022 magnetization augmentation part 6.1580557 magnetization Broyden mixing: rms(total) = 0.86036E-01 rms(broyden)= 0.85921E-01 rms(prec ) = 0.10243E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2474 2.3023 1.2060 0.9245 0.9021 0.9021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.22236593 -Hartree energ DENC = -21126.84671082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.41356596 PAW double counting = 19055.98627358 -18911.71474320 entropy T*S EENTRO = 0.04173261 eigenvalues EBANDS = -2223.66998263 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32579297 eV energy without entropy = -383.36752558 energy(sigma->0) = -383.33970384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2689617E-01 (-0.8612186E-02) number of electron 184.0000021 magnetization augmentation part 6.1578021 magnetization Broyden mixing: rms(total) = 0.71473E-01 rms(broyden)= 0.71345E-01 rms(prec ) = 0.86972E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1685 2.2666 1.3561 1.0231 1.0231 0.8218 0.5204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.22236593 -Hartree energ DENC = -21135.79461192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.58836154 PAW double counting = 19074.28554504 -18929.98543038 entropy T*S EENTRO = 0.05122776 eigenvalues EBANDS = -2214.90806037 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29889681 eV energy without entropy = -383.35012457 energy(sigma->0) = -383.31597273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1695656E-01 (-0.7415037E-02) number of electron 184.0000021 magnetization augmentation part 6.1556725 magnetization Broyden mixing: rms(total) = 0.65957E-01 rms(broyden)= 0.65805E-01 rms(prec ) = 0.80138E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1784 2.0838 2.0838 1.1502 1.1502 0.8799 0.4504 0.4504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.22236593 -Hartree energ DENC = -21146.04105069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.75711365 PAW double counting = 19066.80771569 -18922.47278786 entropy T*S EENTRO = 0.05101767 eigenvalues EBANDS = -2204.84802023 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28194024 eV energy without entropy = -383.33295791 energy(sigma->0) = -383.29894613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1628520E-01 (-0.2996612E-02) number of electron 184.0000021 magnetization augmentation part 6.1567156 magnetization Broyden mixing: rms(total) = 0.64069E-01 rms(broyden)= 0.63891E-01 rms(prec ) = 0.74719E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1315 2.2727 2.2727 1.0803 1.0803 0.8187 0.8187 0.3543 0.3543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.22236593 -Hartree energ DENC = -21162.52742689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01272412 PAW double counting = 19053.74667300 -18909.36095044 entropy T*S EENTRO = 0.04937062 eigenvalues EBANDS = -2188.65011700 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26565505 eV energy without entropy = -383.31502567 energy(sigma->0) = -383.28211192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) : 0.4227045E-02 (-0.2939637E-02) number of electron 184.0000022 magnetization augmentation part 6.1548356 magnetization Broyden mixing: rms(total) = 0.49252E-01 rms(broyden)= 0.49044E-01 rms(prec ) = 0.60277E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1370 2.5315 2.5315 1.0290 1.0290 0.9868 0.9868 0.4060 0.4060 0.3263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.22236593 -Hartree energ DENC = -21169.54116039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12752561 PAW double counting = 19046.41476185 -18902.01743036 entropy T*S EENTRO = 0.05234760 eigenvalues EBANDS = -2181.76154384 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26142800 eV energy without entropy = -383.31377561 energy(sigma->0) = -383.27887720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2988857E-02 (-0.2692201E-02) number of electron 184.0000021 magnetization augmentation part 6.1512838 magnetization Broyden mixing: rms(total) = 0.47927E-01 rms(broyden)= 0.47727E-01 rms(prec ) = 0.56770E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1623 2.7291 2.7291 0.9914 0.9914 1.1071 1.1071 0.9377 0.3509 0.3509 0.3279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.22236593 -Hartree energ DENC = -21181.44252253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31638401 PAW double counting = 19039.95813677 -18895.54195714 entropy T*S EENTRO = 0.05002599 eigenvalues EBANDS = -2170.06257777 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25843914 eV energy without entropy = -383.30846513 energy(sigma->0) = -383.27511447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3014192E-02 (-0.3615741E-02) number of electron 184.0000021 magnetization augmentation part 6.1512652 magnetization Broyden mixing: rms(total) = 0.27325E-01 rms(broyden)= 0.27130E-01 rms(prec ) = 0.32941E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1687 3.3221 2.5089 1.1998 1.1998 1.0360 0.9798 0.9798 0.5579 0.3564 0.3564 0.3590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.22236593 -Hartree energ DENC = -21192.25656647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43734020 PAW double counting = 19021.65950144 -18877.22985860 entropy T*S EENTRO = 0.05171215 eigenvalues EBANDS = -2159.38765359 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26145334 eV energy without entropy = -383.31316549 energy(sigma->0) = -383.27869072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6775954E-02 (-0.5400687E-03) number of electron 184.0000022 magnetization augmentation part 6.1503347 magnetization Broyden mixing: rms(total) = 0.21434E-01 rms(broyden)= 0.21401E-01 rms(prec ) = 0.25744E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1718 3.5671 2.4840 1.3009 1.3009 1.0458 0.9193 0.9193 0.7350 0.7350 0.3531 0.3531 0.3480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.22236593 -Hartree energ DENC = -21200.05256221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51011316 PAW double counting = 19007.88301896 -18863.44763339 entropy T*S EENTRO = 0.05067941 eigenvalues EBANDS = -2151.67591675 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26822929 eV energy without entropy = -383.31890870 energy(sigma->0) = -383.28512243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8381482E-02 (-0.3525674E-03) number of electron 184.0000021 magnetization augmentation part 6.1498823 magnetization Broyden mixing: rms(total) = 0.13198E-01 rms(broyden)= 0.13109E-01 rms(prec ) = 0.16394E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2890 4.5207 2.4112 2.1468 1.1424 1.1424 0.9584 0.9584 0.9435 0.7406 0.7406 0.3519 0.3519 0.3484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.22236593 -Hartree energ DENC = -21205.70139078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54271023 PAW double counting = 19000.40589666 -18855.96788048 entropy T*S EENTRO = 0.04915423 eigenvalues EBANDS = -2146.06917216 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27661077 eV energy without entropy = -383.32576501 energy(sigma->0) = -383.29299552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9839817E-02 (-0.2219723E-03) number of electron 184.0000021 magnetization augmentation part 6.1495451 magnetization Broyden mixing: rms(total) = 0.12601E-01 rms(broyden)= 0.12581E-01 rms(prec ) = 0.14524E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3571 5.3282 2.5982 2.3996 1.2064 1.1049 1.1049 0.9556 0.9556 0.7824 0.7824 0.7277 0.3523 0.3523 0.3488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.22236593 -Hartree energ DENC = -21212.63065516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.58076090 PAW double counting = 18993.42725845 -18848.98618126 entropy T*S EENTRO = 0.04965380 eigenvalues EBANDS = -2139.19135884 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28645059 eV energy without entropy = -383.33610439 energy(sigma->0) = -383.30300186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7099746E-02 (-0.9955307E-04) number of electron 184.0000021 magnetization augmentation part 6.1501190 magnetization Broyden mixing: rms(total) = 0.64266E-02 rms(broyden)= 0.64140E-02 rms(prec ) = 0.74984E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3742 5.7215 2.5632 2.5342 1.2664 1.2664 1.1108 0.9896 0.9896 0.8421 0.8421 0.7168 0.7168 0.3523 0.3523 0.3488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.22236593 -Hartree energ DENC = -21215.24706084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.58070452 PAW double counting = 18992.63003864 -18848.18847375 entropy T*S EENTRO = 0.04990766 eigenvalues EBANDS = -2136.58273809 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29355033 eV energy without entropy = -383.34345799 energy(sigma->0) = -383.31018622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5876262E-02 (-0.4837337E-04) number of electron 184.0000021 magnetization augmentation part 6.1497320 magnetization Broyden mixing: rms(total) = 0.26317E-02 rms(broyden)= 0.26124E-02 rms(prec ) = 0.34655E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4493 6.3575 3.1136 2.4215 1.4459 1.3884 1.3884 0.8390 0.8390 0.9580 0.9580 0.8346 0.8346 0.7574 0.3523 0.3523 0.3488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.22236593 -Hartree energ DENC = -21216.26700182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.57775865 PAW double counting = 18998.24773218 -18853.80697378 entropy T*S EENTRO = 0.04991026 eigenvalues EBANDS = -2135.56492361 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29942660 eV energy without entropy = -383.34933685 energy(sigma->0) = -383.31606335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5368464E-02 (-0.3155795E-04) number of electron 184.0000021 magnetization augmentation part 6.1496390 magnetization Broyden mixing: rms(total) = 0.33680E-02 rms(broyden)= 0.33578E-02 rms(prec ) = 0.38841E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4742 6.8914 3.2287 2.2260 2.2260 1.2268 1.2268 0.8423 0.8423 0.9596 0.9596 0.9036 0.9036 0.7860 0.7860 0.3523 0.3523 0.3488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.22236593 -Hartree energ DENC = -21217.22717294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.57047823 PAW double counting = 19003.35516262 -18858.91415018 entropy T*S EENTRO = 0.05005124 eigenvalues EBANDS = -2134.60323556 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30479506 eV energy without entropy = -383.35484630 energy(sigma->0) = -383.32147881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2328904E-02 (-0.8774866E-05) number of electron 184.0000021 magnetization augmentation part 6.1496138 magnetization Broyden mixing: rms(total) = 0.23992E-02 rms(broyden)= 0.23975E-02 rms(prec ) = 0.27394E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5758 7.5181 3.9233 2.4629 2.4629 1.3797 1.3797 0.8542 0.8542 0.8986 0.8986 1.0218 1.0218 0.9271 0.9271 0.7813 0.3523 0.3523 0.3488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.22236593 -Hartree energ DENC = -21217.51320028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56636993 PAW double counting = 19003.76290165 -18859.32113023 entropy T*S EENTRO = 0.04992350 eigenvalues EBANDS = -2134.31606007 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30712396 eV energy without entropy = -383.35704747 energy(sigma->0) = -383.32376513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2538845E-02 (-0.1766554E-04) number of electron 184.0000021 magnetization augmentation part 6.1496080 magnetization Broyden mixing: rms(total) = 0.76649E-03 rms(broyden)= 0.75743E-03 rms(prec ) = 0.94193E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5886 7.8363 4.2550 2.5089 2.5089 1.4515 1.4515 0.8465 0.8465 0.9727 0.9727 1.0279 1.0279 1.0178 0.8281 0.8281 0.7497 0.3523 0.3523 0.3488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.22236593 -Hartree energ DENC = -21217.76723927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56188226 PAW double counting = 19004.55107616 -18860.10913100 entropy T*S EENTRO = 0.04998686 eigenvalues EBANDS = -2134.06030935 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30966281 eV energy without entropy = -383.35964967 energy(sigma->0) = -383.32632510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.5852614E-03 (-0.2264633E-05) number of electron 184.0000021 magnetization augmentation part 6.1496203 magnetization Broyden mixing: rms(total) = 0.11530E-02 rms(broyden)= 0.11517E-02 rms(prec ) = 0.13266E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6029 8.0048 4.4817 2.5673 2.5673 1.4868 1.4868 1.2317 1.2317 0.8538 0.8538 1.0363 0.9869 0.9869 0.8738 0.8738 0.7409 0.7409 0.3523 0.3523 0.3488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.22236593 -Hartree energ DENC = -21217.82985280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56143536 PAW double counting = 19004.46764626 -18860.02579781 entropy T*S EENTRO = 0.05001455 eigenvalues EBANDS = -2133.99776517 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31024807 eV energy without entropy = -383.36026262 energy(sigma->0) = -383.32691959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3935995E-03 (-0.1897470E-05) number of electron 184.0000021 magnetization augmentation part 6.1495805 magnetization Broyden mixing: rms(total) = 0.49082E-03 rms(broyden)= 0.48589E-03 rms(prec ) = 0.57040E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6342 8.2411 4.8746 2.6513 2.6513 1.8419 1.6645 1.2087 1.0561 1.0561 1.0799 1.0799 0.8561 0.8561 0.8564 0.8564 0.8319 0.8319 0.7708 0.3488 0.3523 0.3523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.22236593 -Hartree energ DENC = -21217.85365630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56085715 PAW double counting = 19004.21067492 -18859.76890188 entropy T*S EENTRO = 0.04992944 eigenvalues EBANDS = -2133.97361653 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31064167 eV energy without entropy = -383.36057111 energy(sigma->0) = -383.32728482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2410493E-03 (-0.7098526E-06) number of electron 184.0000021 magnetization augmentation part 6.1495661 magnetization Broyden mixing: rms(total) = 0.48663E-03 rms(broyden)= 0.48609E-03 rms(prec ) = 0.54758E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6567 8.4444 5.2826 2.9208 2.6110 2.1426 1.2254 1.2254 1.3523 0.8541 0.8541 1.1958 0.8750 0.8750 1.0074 1.0074 0.9906 0.9906 0.7699 0.7699 0.3523 0.3523 0.3488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.22236593 -Hartree energ DENC = -21217.88285560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56092943 PAW double counting = 19003.79276262 -18859.35107426 entropy T*S EENTRO = 0.04994382 eigenvalues EBANDS = -2133.94466025 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31088272 eV energy without entropy = -383.36082654 energy(sigma->0) = -383.32753066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1071866E-03 (-0.3811768E-06) number of electron 184.0000021 magnetization augmentation part 6.1495740 magnetization Broyden mixing: rms(total) = 0.30949E-03 rms(broyden)= 0.30924E-03 rms(prec ) = 0.35199E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6906 8.4309 5.7852 3.2150 2.5888 2.1540 1.8060 1.2458 1.2458 0.8549 0.8549 1.1838 1.1128 1.1128 1.0142 1.0142 0.8843 0.8843 0.8204 0.8204 0.8020 0.3523 0.3523 0.3488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.22236593 -Hartree energ DENC = -21217.89729237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56073628 PAW double counting = 19003.48491499 -18859.04321246 entropy T*S EENTRO = 0.04995290 eigenvalues EBANDS = -2133.93016077 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31098991 eV energy without entropy = -383.36094280 energy(sigma->0) = -383.32764087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.8540509E-04 (-0.3042135E-06) number of electron 184.0000021 magnetization augmentation part 6.1495790 magnetization Broyden mixing: rms(total) = 0.23586E-03 rms(broyden)= 0.23549E-03 rms(prec ) = 0.26310E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6936 8.5611 5.9343 3.2934 2.6145 2.1607 2.1607 1.2337 1.2337 1.2371 1.2371 0.8540 0.8540 0.9963 0.9963 1.0571 1.0571 0.8623 0.8623 0.8029 0.8029 0.7805 0.3523 0.3523 0.3488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.22236593 -Hartree energ DENC = -21217.90772307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56067048 PAW double counting = 19003.45103258 -18859.00935240 entropy T*S EENTRO = 0.04994886 eigenvalues EBANDS = -2133.91972329 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31107531 eV energy without entropy = -383.36102417 energy(sigma->0) = -383.32772493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2465535E-04 (-0.1094246E-06) number of electron 184.0000021 magnetization augmentation part 6.1495800 magnetization Broyden mixing: rms(total) = 0.19975E-03 rms(broyden)= 0.19950E-03 rms(prec ) = 0.22383E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6864 8.5417 6.0230 3.3589 2.5934 2.2109 2.2109 1.3703 1.3703 1.2602 1.2602 0.3523 0.3523 0.3488 0.8564 0.8564 1.0359 1.0359 1.0815 1.0815 0.8685 0.8685 0.8415 0.8415 0.7700 0.7700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.22236593 -Hartree energ DENC = -21217.91461627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56065836 PAW double counting = 19003.56370515 -18859.12204366 entropy T*S EENTRO = 0.04994219 eigenvalues EBANDS = -2133.91281726 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31109997 eV energy without entropy = -383.36104215 energy(sigma->0) = -383.32774736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2050732E-04 (-0.1120798E-06) number of electron 184.0000021 magnetization augmentation part 6.1495635 magnetization Broyden mixing: rms(total) = 0.18767E-03 rms(broyden)= 0.18761E-03 rms(prec ) = 0.20422E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7217 8.7041 6.2572 3.7451 2.5266 2.5266 2.0016 2.0016 1.2663 1.2663 0.3523 0.3523 0.3488 0.8553 0.8553 1.1665 1.1665 1.2125 0.8760 0.8760 1.0052 1.0052 1.0046 1.0046 0.8033 0.8033 0.7823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.22236593 -Hartree energ DENC = -21217.92256565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56081810 PAW double counting = 19003.64819371 -18859.20656844 entropy T*S EENTRO = 0.04994327 eigenvalues EBANDS = -2133.90501300 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31112047 eV energy without entropy = -383.36106375 energy(sigma->0) = -383.32776823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1350716E-04 (-0.6101833E-07) number of electron 184.0000021 magnetization augmentation part 6.1495710 magnetization Broyden mixing: rms(total) = 0.10356E-03 rms(broyden)= 0.10284E-03 rms(prec ) = 0.11396E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7374 8.7945 6.5735 4.2057 2.7140 2.7140 1.9864 1.9864 1.3330 1.3330 1.2559 1.2559 0.3523 0.3523 0.3488 0.8551 0.8551 1.0719 1.0719 0.9847 0.9847 0.8765 0.8765 0.9686 0.8045 0.8045 0.7748 0.7748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.22236593 -Hartree energ DENC = -21217.92641077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56075493 PAW double counting = 19003.57468042 -18859.13302375 entropy T*S EENTRO = 0.04995624 eigenvalues EBANDS = -2133.90116257 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31113398 eV energy without entropy = -383.36109022 energy(sigma->0) = -383.32778606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6343387E-05 (-0.4564399E-07) number of electron 184.0000021 magnetization augmentation part 6.1495710 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.22236593 -Hartree energ DENC = -21217.92833983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56075669 PAW double counting = 19003.57008878 -18859.12842486 entropy T*S EENTRO = 0.04995399 eigenvalues EBANDS = -2133.89924662 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31114032 eV energy without entropy = -383.36109431 energy(sigma->0) = -383.32779165 -------------------------------------------------------------------------------------------------------- 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 -57.5718 2 -57.4096 3 -57.9606 4 -57.6453 5 -57.5426 6 -58.0305 7 -93.0524 8 -93.5107 9 -93.0259 10 -92.7575 11 -92.7499 12 -93.1821 13 -93.5885 14 -93.1362 15 -92.8093 16 -92.7820 17 -79.3512 18 -79.6877 19 -80.4244 20 -80.2380 21 -79.5559 22 -79.8367 23 -80.5113 24 -80.3087 25 -71.9689 26 -72.1891 27 -72.2288 28 -71.9298 29 -72.1598 30 -72.3009 31 -41.6892 32 -41.5959 33 -43.3942 34 -41.2065 35 -41.1629 36 -41.2671 37 -41.7590 38 -41.7932 39 -41.7278 40 -44.7445 41 -44.6799 42 -39.7268 43 -39.7196 44 -39.7176 45 -39.7924 46 -39.6870 47 -39.7796 48 -42.9092 49 -42.9238 50 -42.8997 51 -43.0003 52 -41.7860 53 -41.7034 54 -43.5559 55 -41.4858 56 -41.4863 57 -41.5686 58 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-11.2475 2.00000 37 -10.5775 2.00000 38 -10.5230 2.00000 39 -10.2635 2.00000 40 -10.1694 2.00000 41 -10.0495 2.00000 42 -9.9163 2.00000 43 -9.8683 2.00000 44 -9.7784 2.00000 45 -9.6723 2.00000 46 -9.6683 2.00000 47 -9.5784 2.00000 48 -9.5420 2.00000 49 -9.4403 2.00000 50 -9.4024 2.00000 51 -9.3267 2.00000 52 -9.2493 2.00000 53 -9.1631 2.00000 54 -9.0912 2.00000 55 -9.0673 2.00000 56 -8.9255 2.00000 57 -8.8332 2.00000 58 -8.7012 2.00000 59 -8.6476 2.00000 60 -8.6303 2.00000 61 -8.4866 2.00000 62 -8.4510 2.00000 63 -8.2128 2.00000 64 -8.1661 2.00000 65 -8.1229 2.00000 66 -8.0588 2.00000 67 -7.9200 2.00000 68 -7.9141 2.00000 69 -7.8620 2.00000 70 -7.7797 2.00000 71 -7.5428 2.00000 72 -7.4616 2.00000 73 -7.4468 2.00000 74 -7.3436 2.00000 75 -7.2056 2.00000 76 -7.1186 2.00000 77 -7.0510 2.00000 78 -7.0191 2.00000 79 -6.8887 2.00000 80 -6.8363 2.00000 81 -6.7992 2.00000 82 -6.7221 2.00000 83 -6.7142 2.00000 84 -6.5457 2.00000 85 -6.1267 2.00000 86 -6.0583 2.00000 87 -5.9318 2.00000 88 -5.8768 2.00001 89 -5.3822 2.05703 90 -5.3738 2.04906 91 -5.3422 1.99760 92 -5.3085 1.89630 93 -0.8331 -0.00000 94 -0.7569 -0.00000 95 -0.3835 -0.00000 96 -0.2884 -0.00000 97 -0.1879 -0.00000 98 -0.1061 -0.00000 99 -0.0400 -0.00000 100 0.0099 -0.00000 101 0.1586 0.00000 102 0.2600 0.00000 103 0.2841 0.00000 104 0.3486 0.00000 105 0.3913 0.00000 106 0.4129 0.00000 107 0.5262 0.00000 108 0.5512 0.00000 109 0.5782 0.00000 110 0.6220 0.00000 111 0.6673 0.00000 112 0.6775 0.00000 113 0.6898 0.00000 114 0.7131 0.00000 115 0.7571 0.00000 116 0.7939 0.00000 117 0.8121 0.00000 118 0.8271 0.00000 119 0.8489 0.00000 120 0.8670 0.00000 121 0.9151 0.00000 122 0.9257 0.00000 123 0.9547 0.00000 124 1.0610 0.00000 125 1.0839 0.00000 126 1.0854 0.00000 127 1.1008 0.00000 128 1.1285 0.00000 129 1.1547 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.536 17.998 0.002 0.004 -0.001 -0.005 -0.014 0.005 0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005 0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002 -0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433 -0.004 -0.005 8.445 -0.003 0.005 -18.660 0.005 -0.009 -0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.651 0.003 0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.638 total augmentation occupancy for first ion, spin component: 1 7.242 -3.067 0.101 0.204 -0.039 0.015 0.032 -0.006 -3.067 1.326 -0.076 -0.160 0.037 -0.008 -0.018 0.004 0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005 0.204 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.039 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4935.64570 4300.40210 5625.16185 685.66544 -461.51023 1300.32187 Hartree 6894.13623 6437.25991 7886.53339 586.49570 -390.71824 1251.95126 E(xc) -724.08676 -724.46646 -724.25734 0.27896 -0.30521 0.01199 Local -13819.88499-12727.17518-15480.41520 -1264.73760 830.63914 -2554.48056 n-local -65.08658 -62.81868 -64.60352 -0.51104 -0.13171 -2.07050 augment 10.88265 10.18597 10.07233 -0.33588 1.43931 -0.00808 Kinetic 2747.36749 2743.32250 2724.85035 -6.18535 21.05524 4.93223 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.2635170 -10.5271087 -9.8953920 0.6702417 0.4682873 0.6582133 in kB -1.4710688 -1.8740328 -1.7615747 0.1193162 0.0833644 0.1171749 external PRESSURE = -1.7022255 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.101E+03 -.310E+02 -.107E+03 -.997E+02 0.296E+02 0.103E+03 -.113E+01 0.135E+01 0.329E+01 0.993E-04 -.453E-04 0.437E-04 0.600E+02 0.183E+03 0.281E+02 -.596E+02 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-.298E+02 -.571E+02 -.562E+02 0.311E+02 0.637E+02 0.578E+02 -.131E+01 -.675E+01 -.169E+01 0.596E-04 0.332E-03 0.768E-04 -.766E+02 0.572E+02 -.455E+02 0.819E+02 -.612E+02 0.469E+02 -.557E+01 0.404E+01 -.150E+01 0.269E-03 -.171E-03 0.593E-04 -.713E+02 0.120E+02 0.652E+02 0.765E+02 -.104E+02 -.701E+02 -.518E+01 -.156E+01 0.481E+01 0.126E-03 0.518E-04 -.107E-03 -.359E+02 0.839E+02 -.330E+02 0.379E+02 -.894E+02 0.375E+02 -.195E+01 0.542E+01 -.436E+01 0.422E-04 -.115E-03 0.972E-04 ----------------------------------------------------------------------------------------------- 0.377E+02 -.583E+02 -.318E+02 0.284E-12 0.199E-12 0.639E-13 -.377E+02 0.582E+02 0.318E+02 -.137E-02 0.417E-03 0.326E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.46600 10.53614 4.90107 0.010298 -0.007758 -0.006132 8.02578 7.93300 4.16915 -0.000262 -0.012884 0.006485 4.11877 9.11101 3.42024 0.000702 -0.002575 -0.004734 19.34276 12.78125 7.28746 0.129946 0.062638 0.018726 16.48720 11.63962 7.34071 -0.056454 0.048446 0.044763 17.84152 15.52298 7.28644 -0.003505 -0.012216 -0.004325 8.08418 9.79644 4.27491 0.020503 0.006135 0.006145 5.06530 10.70477 3.68578 0.013243 -0.006021 0.018042 10.82950 10.78028 5.41570 -0.034396 0.038841 -0.030678 13.47839 9.47825 5.41003 0.195711 0.057046 0.052597 11.25721 8.43994 7.28567 0.002506 -0.073979 -0.037339 18.16864 11.50680 6.57766 0.173124 0.060002 -0.102787 19.26960 14.51289 6.61559 -0.030368 0.009821 -0.026819 19.06295 8.45052 6.51604 0.063207 0.009197 -0.002155 17.12137 6.41889 5.46049 -0.056264 0.109574 -0.017185 16.95810 7.34233 8.37862 0.100274 -0.046721 0.155069 8.46165 10.45690 2.80722 -0.009421 -0.004433 -0.021114 9.28526 10.20360 5.33787 -0.058907 -0.012837 -0.014716 5.80113 11.22379 2.27335 -0.006070 0.012555 -0.013597 4.00546 11.92590 4.09102 -0.029896 0.008188 0.013437 18.07879 11.67027 4.92719 -0.019215 0.045872 0.134430 18.74747 10.00939 6.93374 0.040291 -0.049398 -0.001926 19.14204 14.29702 4.95753 0.016373 -0.002675 0.015197 20.69509 15.34116 6.85143 0.032105 -0.002347 -0.021002 11.86747 9.52133 6.04151 -0.183690 -0.053314 0.053255 10.38418 9.19384 8.56340 0.008793 -0.011568 0.019976 14.09697 11.09092 5.46994 -0.117100 0.068092 -0.095818 17.70570 7.40818 6.78989 -0.042426 -0.050246 -0.097436 18.01896 7.71563 9.68362 0.225503 0.067294 0.108610 18.16842 5.16780 4.89860 -0.072308 0.028667 -0.003672 6.11825 9.96368 5.77812 -0.004651 0.000343 0.003322 6.70202 11.55245 5.26377 -0.002289 0.004977 -0.004437 7.69641 10.86050 2.34565 0.009625 -0.006200 0.005256 7.87090 7.47267 5.15625 -0.002590 -0.005332 0.010314 8.97703 7.55149 3.76800 0.002059 0.000733 -0.000649 7.22232 7.59060 3.49912 -0.000983 0.005126 -0.001141 3.32344 9.23552 2.66941 -0.001929 -0.001012 -0.000438 3.65304 8.75654 4.35345 -0.000845 0.004426 -0.004589 4.79147 8.31528 3.06622 -0.006160 -0.006532 -0.002133 5.24545 11.68426 1.62457 0.002980 -0.001667 0.004790 3.15321 11.68072 4.48213 0.011316 -0.006493 -0.002297 11.31913 11.17987 4.06850 0.002740 0.000777 -0.016402 10.79443 11.95624 6.33049 0.006623 0.016141 0.022358 14.22440 8.45075 6.21282 -0.028127 0.059194 -0.054029 13.56806 9.13955 3.97181 -0.051455 -0.153676 -0.214375 10.31536 7.45537 6.67758 0.004465 0.007411 0.011753 12.44319 7.75313 7.86980 0.000028 0.007614 0.002348 9.43744 9.52362 8.39841 -0.059978 0.016699 -0.010589 10.86436 9.80152 9.22171 0.014932 0.030724 0.037533 14.83720 11.38036 4.83468 0.001640 -0.074930 -0.219337 14.27321 11.53147 6.36732 -0.274822 0.049198 0.073415 19.21542 12.81105 8.38341 0.004685 -0.003996 -0.009058 20.36334 12.40656 7.10178 0.082729 0.025913 0.003378 18.45520 12.51621 4.59833 -0.040801 -0.056661 0.027377 16.45956 11.43280 8.41385 0.154256 0.079656 0.240546 15.86610 10.87682 6.86676 0.000647 -0.178585 -0.011328 16.02141 12.61947 7.14980 0.053260 0.007302 0.057900 17.81821 16.53150 6.84541 0.003741 -0.001392 0.000466 17.90278 15.63315 8.38088 0.002610 0.002509 -0.008114 16.87899 15.04012 7.05891 0.003065 0.004888 0.002279 19.38067 15.04628 4.38896 0.001132 -0.002792 -0.002079 20.70761 16.04166 7.51985 -0.003031 0.028472 0.024860 19.41029 8.35105 5.06392 -0.009851 0.000983 0.018124 20.23983 8.04547 7.33810 -0.000238 0.002494 -0.003723 15.86543 5.78482 5.95334 0.007223 -0.008941 0.005481 16.87254 7.28113 4.26756 0.013076 -0.026695 0.032905 15.84809 8.33023 8.48344 -0.038410 0.023655 -0.003179 16.44800 5.95148 8.56288 -0.006777 0.018613 -0.021623 18.21782 8.69054 9.91555 -0.058445 -0.188930 -0.058088 18.83448 7.13295 9.88831 -0.206663 0.122218 -0.068693 18.90528 5.39123 4.23707 0.066571 0.010719 -0.062005 18.45311 4.41510 5.51731 0.036345 -0.090346 0.048604 ----------------------------------------------------------------------------------- total drift: 0.006077 -0.047958 -0.013865 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3111403245 eV energy without entropy= -383.3610943136 energy(sigma->0) = -383.32779165 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.497 0.013 2.183 5 0.675 1.520 0.018 2.213 6 0.671 1.504 0.017 2.192 7 0.667 0.959 0.333 1.959 8 0.672 0.959 0.318 1.949 9 0.678 0.962 0.267 1.907 10 0.680 0.992 0.242 1.915 11 0.679 0.982 0.236 1.898 12 0.667 0.967 0.339 1.973 13 0.672 0.959 0.318 1.950 14 0.674 0.966 0.275 1.915 15 0.679 0.981 0.236 1.895 16 0.680 0.980 0.237 1.897 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.211 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.244 2.945 0.010 4.199 22 1.234 2.979 0.005 4.218 23 1.242 2.952 0.010 4.204 24 1.245 2.945 0.010 4.201 25 0.974 2.200 0.006 3.180 26 0.963 2.238 0.014 3.215 27 0.969 2.234 0.014 3.217 28 0.975 2.197 0.006 3.177 29 0.961 2.234 0.014 3.209 30 0.964 2.236 0.014 3.215 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.151 45 0.153 0.001 0.000 0.154 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.166 50 0.161 0.004 0.000 0.165 51 0.162 0.004 0.000 0.167 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.163 0.002 0.000 0.165 56 0.163 0.002 0.000 0.165 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 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 0.152 69 0.160 0.004 0.000 0.164 70 0.160 0.004 0.000 0.164 71 0.161 0.004 0.000 0.166 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.12 55.82 3.04 91.98 total amount of memory used by VASP MPI-rank0 563026. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7994. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 750.103 User time (sec): 659.874 System time (sec): 90.229 Elapsed time (sec): 750.047 Maximum memory used (kb): 1304848. Average memory used (kb): N/A Minor page faults: 390495 Major page faults: 0 Voluntary context switches: 13223