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 02:15:05 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 0.360 0.551 0.414- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.356 0.440 0.559- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.453 0.482 0.395- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.631 0.641 0.349- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.599 0.547 0.502- 56 1.10 57 1.10 55 1.10 12 1.87 6 0.643 0.747 0.503- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.337 0.525 0.524- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.422 0.562 0.409- 20 1.66 19 1.68 1 1.86 3 1.87 9 0.231 0.528 0.559- 43 1.49 42 1.50 18 1.64 25 1.74 10 0.189 0.441 0.700- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.212 0.382 0.518- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.588 0.579 0.387- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.625 0.730 0.386- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.582 0.454 0.247- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.551 0.319 0.313- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.649 0.350 0.315- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.350 0.582 0.600- 33 0.98 7 1.66 18 0.282 0.523 0.517- 9 1.64 7 1.65 19 0.435 0.597 0.508- 40 0.97 8 1.68 20 0.435 0.614 0.326- 41 0.98 8 1.66 21 0.537 0.615 0.381- 54 0.99 12 1.67 22 0.588 0.514 0.320- 12 1.64 14 1.64 23 0.570 0.744 0.374- 61 0.97 13 1.68 24 0.653 0.779 0.316- 62 0.97 13 1.66 25 0.212 0.450 0.593- 9 1.74 10 1.75 11 1.76 26 0.206 0.403 0.407- 49 1.02 48 1.02 11 1.72 27 0.139 0.480 0.720- 51 1.02 50 1.02 10 1.73 28 0.595 0.376 0.290- 14 1.73 16 1.76 15 1.76 29 0.690 0.397 0.264- 69 1.02 70 1.02 16 1.72 30 0.527 0.276 0.226- 72 1.02 71 1.02 15 1.72 31 0.350 0.516 0.361- 1 1.10 32 0.344 0.600 0.397- 1 1.10 33 0.380 0.600 0.591- 17 0.98 34 0.347 0.401 0.510- 2 1.10 35 0.340 0.426 0.623- 2 1.10 36 0.392 0.438 0.569- 2 1.10 37 0.489 0.492 0.392- 3 1.10 38 0.443 0.458 0.332- 3 1.10 39 0.447 0.446 0.449- 3 1.10 40 0.465 0.612 0.514- 19 0.97 41 0.467 0.616 0.315- 20 0.98 42 0.230 0.572 0.639- 9 1.50 43 0.202 0.556 0.487- 9 1.49 44 0.183 0.368 0.715- 10 1.49 45 0.221 0.470 0.766- 10 1.49 46 0.255 0.345 0.523- 11 1.49 47 0.175 0.337 0.544- 11 1.49 48 0.233 0.418 0.371- 26 1.02 49 0.178 0.426 0.385- 26 1.02 50 0.138 0.530 0.735- 27 1.02 51 0.111 0.466 0.687- 27 1.02 52 0.664 0.623 0.368- 4 1.10 53 0.630 0.642 0.276- 4 1.10 54 0.540 0.664 0.376- 21 0.99 55 0.631 0.520 0.504- 5 1.10 56 0.573 0.511 0.522- 5 1.10 57 0.600 0.587 0.551- 5 1.10 58 0.638 0.799 0.521- 6 1.10 59 0.679 0.735 0.512- 6 1.10 60 0.624 0.716 0.551- 6 1.10 61 0.560 0.790 0.371- 23 0.97 62 0.671 0.815 0.341- 24 0.97 63 0.534 0.452 0.218- 14 1.49 64 0.611 0.470 0.169- 14 1.49 65 0.571 0.269 0.374- 15 1.49 66 0.514 0.357 0.356- 15 1.49 67 0.658 0.357 0.412- 16 1.49 68 0.653 0.279 0.287- 16 1.49 69 0.704 0.437 0.294- 29 1.02 70 0.693 0.400 0.196- 29 1.02 71 0.505 0.300 0.185- 30 1.02 72 0.544 0.241 0.192- 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) 0.360057910 0.551419000 0.413659490 0.355638510 0.439588660 0.559052280 0.452879810 0.481941200 0.394714450 0.630777500 0.641152930 0.349317770 0.598686610 0.546758670 0.501609450 0.643331010 0.746711580 0.502983120 0.336673970 0.524811820 0.524346050 0.421654640 0.562226060 0.409391000 0.231330360 0.527524080 0.558565620 0.189235400 0.441224990 0.700224260 0.212152560 0.381899980 0.517690430 0.587669200 0.578715530 0.386712990 0.625122110 0.729683580 0.385834110 0.582086350 0.453891160 0.246541940 0.550984170 0.319484600 0.313209630 0.649183700 0.350465040 0.314981400 0.349875760 0.581590730 0.600313260 0.281785990 0.523029180 0.517202230 0.434631660 0.597186120 0.508232070 0.434738060 0.613623840 0.326310610 0.537448180 0.614561300 0.381160180 0.588347770 0.514174610 0.319504480 0.570283880 0.744482290 0.374340360 0.652916510 0.779033420 0.315980480 0.211694290 0.449573170 0.592795890 0.206113040 0.403150230 0.407303820 0.138792340 0.480199740 0.720461360 0.594575510 0.375714200 0.289668110 0.690181090 0.396663990 0.263842040 0.527042160 0.276270360 0.226135070 0.350045020 0.515678850 0.361363890 0.344445080 0.599769070 0.396650180 0.379759620 0.599934820 0.590767710 0.346913680 0.401032750 0.509691100 0.339892000 0.425774230 0.622733350 0.391961730 0.438359650 0.569041830 0.488943700 0.491522310 0.391638650 0.443301680 0.457648640 0.331736310 0.446686920 0.446408440 0.449216970 0.465381380 0.611723010 0.514400550 0.466730160 0.616027750 0.315105550 0.229665570 0.571856790 0.638794430 0.202464530 0.555770310 0.486898470 0.182555740 0.368114050 0.714509790 0.220773080 0.470433830 0.766324780 0.255447190 0.345266660 0.523486310 0.174568790 0.337239780 0.544325800 0.233130320 0.417728940 0.371259130 0.178126630 0.426491230 0.385090340 0.138010840 0.529832740 0.735380140 0.110765600 0.466463190 0.686898270 0.664170410 0.622839590 0.368092970 0.630020150 0.641986390 0.275687910 0.539872740 0.663632870 0.376498440 0.630806760 0.520210340 0.504432830 0.572583460 0.511247280 0.522007450 0.599605840 0.587327140 0.551179360 0.638073290 0.799492860 0.521193090 0.678925890 0.735311680 0.512368660 0.624344260 0.716177790 0.550766380 0.559857490 0.790336440 0.371449080 0.670818730 0.814724370 0.341059790 0.534431000 0.451839080 0.217884450 0.611319670 0.469933160 0.169121320 0.570924970 0.268715900 0.374346000 0.514173480 0.357345120 0.356476720 0.658436030 0.356545340 0.412467540 0.653005380 0.279044120 0.286851640 0.703528370 0.437429330 0.294132430 0.693193020 0.399580290 0.196428670 0.504875090 0.299512690 0.185364980 0.544496980 0.240875410 0.192344400 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) 0.36005791 0.55141900 0.41365949 0.35563851 0.43958866 0.55905228 0.45287981 0.48194120 0.39471445 0.63077750 0.64115293 0.34931777 0.59868661 0.54675867 0.50160945 0.64333101 0.74671158 0.50298312 0.33667397 0.52481182 0.52434605 0.42165464 0.56222606 0.40939100 0.23133036 0.52752408 0.55856562 0.18923540 0.44122499 0.70022426 0.21215256 0.38189998 0.51769043 0.58766920 0.57871553 0.38671299 0.62512211 0.72968358 0.38583411 0.58208635 0.45389116 0.24654194 0.55098417 0.31948460 0.31320963 0.64918370 0.35046504 0.31498140 0.34987576 0.58159073 0.60031326 0.28178599 0.52302918 0.51720223 0.43463166 0.59718612 0.50823207 0.43473806 0.61362384 0.32631061 0.53744818 0.61456130 0.38116018 0.58834777 0.51417461 0.31950448 0.57028388 0.74448229 0.37434036 0.65291651 0.77903342 0.31598048 0.21169429 0.44957317 0.59279589 0.20611304 0.40315023 0.40730382 0.13879234 0.48019974 0.72046136 0.59457551 0.37571420 0.28966811 0.69018109 0.39666399 0.26384204 0.52704216 0.27627036 0.22613507 0.35004502 0.51567885 0.36136389 0.34444508 0.59976907 0.39665018 0.37975962 0.59993482 0.59076771 0.34691368 0.40103275 0.50969110 0.33989200 0.42577423 0.62273335 0.39196173 0.43835965 0.56904183 0.48894370 0.49152231 0.39163865 0.44330168 0.45764864 0.33173631 0.44668692 0.44640844 0.44921697 0.46538138 0.61172301 0.51440055 0.46673016 0.61602775 0.31510555 0.22966557 0.57185679 0.63879443 0.20246453 0.55577031 0.48689847 0.18255574 0.36811405 0.71450979 0.22077308 0.47043383 0.76632478 0.25544719 0.34526666 0.52348631 0.17456879 0.33723978 0.54432580 0.23313032 0.41772894 0.37125913 0.17812663 0.42649123 0.38509034 0.13801084 0.52983274 0.73538014 0.11076560 0.46646319 0.68689827 0.66417041 0.62283959 0.36809297 0.63002015 0.64198639 0.27568791 0.53987274 0.66363287 0.37649844 0.63080676 0.52021034 0.50443283 0.57258346 0.51124728 0.52200745 0.59960584 0.58732714 0.55117936 0.63807329 0.79949286 0.52119309 0.67892589 0.73531168 0.51236866 0.62434426 0.71617779 0.55076638 0.55985749 0.79033644 0.37144908 0.67081873 0.81472437 0.34105979 0.53443100 0.45183908 0.21788445 0.61131967 0.46993316 0.16912132 0.57092497 0.26871590 0.37434600 0.51417348 0.35734512 0.35647672 0.65843603 0.35654534 0.41246754 0.65300538 0.27904412 0.28685164 0.70352837 0.43742933 0.29413243 0.69319302 0.39958029 0.19642867 0.50487509 0.29951269 0.18536498 0.54449698 0.24087541 0.19234440 position of ions in cartesian coordinates (Angst): 10.80173730 11.02838000 6.20489235 10.66915530 8.79177320 8.38578420 13.58639430 9.63882400 5.92071675 18.92332500 12.82305860 5.23976655 17.96059830 10.93517340 7.52414175 19.29993030 14.93423160 7.54474680 10.10021910 10.49623640 7.86519075 12.64963920 11.24452120 6.14086500 6.93991080 10.55048160 8.37848430 5.67706200 8.82449980 10.50336390 6.36457680 7.63799960 7.76535645 17.63007600 11.57431060 5.80069485 18.75366330 14.59367160 5.78751165 17.46259050 9.07782320 3.69812910 16.52952510 6.38969200 4.69814445 19.47551100 7.00930080 4.72472100 10.49627280 11.63181460 9.00469890 8.45357970 10.46058360 7.75803345 13.03894980 11.94372240 7.62348105 13.04214180 12.27247680 4.89465915 16.12344540 12.29122600 5.71740270 17.65043310 10.28349220 4.79256720 17.10851640 14.88964580 5.61510540 19.58749530 15.58066840 4.73970720 6.35082870 8.99146340 8.89193835 6.18339120 8.06300460 6.10955730 4.16377020 9.60399480 10.80692040 17.83726530 7.51428400 4.34502165 20.70543270 7.93327980 3.95763060 15.81126480 5.52540720 3.39202605 10.50135060 10.31357700 5.42045835 10.33335240 11.99538140 5.94975270 11.39278860 11.99869640 8.86151565 10.40741040 8.02065500 7.64536650 10.19676000 8.51548460 9.34100025 11.75885190 8.76719300 8.53562745 14.66831100 9.83044620 5.87457975 13.29905040 9.15297280 4.97604465 13.40060760 8.92816880 6.73825455 13.96144140 12.23446020 7.71600825 14.00190480 12.32055500 4.72658325 6.88996710 11.43713580 9.58191645 6.07393590 11.11540620 7.30347705 5.47667220 7.36228100 10.71764685 6.62319240 9.40867660 11.49487170 7.66341570 6.90533320 7.85229465 5.23706370 6.74479560 8.16488700 6.99390960 8.35457880 5.56888695 5.34379890 8.52982460 5.77635510 4.14032520 10.59665480 11.03070210 3.32296800 9.32926380 10.30347405 19.92511230 12.45679180 5.52139455 18.90060450 12.83972780 4.13531865 16.19618220 13.27265740 5.64747660 18.92420280 10.40420680 7.56649245 17.17750380 10.22494560 7.83011175 17.98817520 11.74654280 8.26769040 19.14219870 15.98985720 7.81789635 20.36777670 14.70623360 7.68552990 18.73032780 14.32355580 8.26149570 16.79572470 15.80672880 5.57173620 20.12456190 16.29448740 5.11589685 16.03293000 9.03678160 3.26826675 18.33959010 9.39866320 2.53681980 17.12774910 5.37431800 5.61519000 15.42520440 7.14690240 5.34715080 19.75308090 7.13090680 6.18701310 19.59016140 5.58088240 4.30277460 21.10585110 8.74858660 4.41198645 20.79579060 7.99160580 2.94643005 15.14625270 5.99025380 2.78047470 16.33490940 4.81750820 2.88516600 -------------------------------------------------------------------------------------------------------- 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 1508453. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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 2383 Maximum index for augmentation-charges 4256 (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) : 0.1509919E+04 (-0.4352208E+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 = 15589.12187329 -Hartree energ DENC = -21107.18657550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85860373 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00209076 eigenvalues EBANDS = -1041.72313218 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1509.91863077 eV energy without entropy = 1509.92072152 energy(sigma->0) = 1509.91932768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1255540E+04 (-0.1178545E+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 = 15589.12187329 -Hartree energ DENC = -21107.18657550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85860373 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03305006 eigenvalues EBANDS = -2297.29865878 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 254.37824499 eV energy without entropy = 254.34519493 energy(sigma->0) = 254.36722830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6087947E+03 (-0.6047185E+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 = 15589.12187329 -Hartree energ DENC = -21107.18657550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85860373 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01923749 eigenvalues EBANDS = -2906.07952782 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.41643662 eV energy without entropy = -354.43567411 energy(sigma->0) = -354.42284911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7880111E+02 (-0.7847356E+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 = 15589.12187329 -Hartree energ DENC = -21107.18657550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85860373 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03371416 eigenvalues EBANDS = -2984.89511596 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.21754810 eV energy without entropy = -433.25126226 energy(sigma->0) = -433.22878615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1859780E+01 (-0.1856662E+01) number of electron 183.9999934 magnetization augmentation part 8.2885190 magnetization Broyden mixing: rms(total) = 0.42606E+01 rms(broyden)= 0.42580E+01 rms(prec ) = 0.44202E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15589.12187329 -Hartree energ DENC = -21107.18657550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85860373 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03395400 eigenvalues EBANDS = -2986.75513603 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.07732832 eV energy without entropy = -435.11128232 energy(sigma->0) = -435.08864632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4587379E+02 (-0.1489530E+02) number of electron 183.9999950 magnetization augmentation part 6.4048934 magnetization Broyden mixing: rms(total) = 0.20814E+01 rms(broyden)= 0.20806E+01 rms(prec ) = 0.21190E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1518 1.1518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15589.12187329 -Hartree energ DENC = -21533.19325134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.17329329 PAW double counting = 10127.55407090 -9982.06053013 entropy T*S EENTRO = 0.04271776 eigenvalues EBANDS = -2535.08341778 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.20353841 eV energy without entropy = -389.24625617 energy(sigma->0) = -389.21777767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3456466E+01 (-0.1251472E+01) number of electron 183.9999952 magnetization augmentation part 6.1092687 magnetization Broyden mixing: rms(total) = 0.10368E+01 rms(broyden)= 0.10366E+01 rms(prec ) = 0.10614E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2907 1.2907 1.2907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15589.12187329 -Hartree energ DENC = -21673.31094559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.38376636 PAW double counting = 15048.97493718 -14904.21429656 entropy T*S EENTRO = 0.04672942 eigenvalues EBANDS = -2398.99084224 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.74707255 eV energy without entropy = -385.79380197 energy(sigma->0) = -385.76264902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1426424E+01 (-0.1885041E+00) number of electron 183.9999952 magnetization augmentation part 6.2061316 magnetization Broyden mixing: rms(total) = 0.42034E+00 rms(broyden)= 0.42029E+00 rms(prec ) = 0.43900E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4908 2.3081 1.0822 1.0822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15589.12187329 -Hartree energ DENC = -21744.59542978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.34488794 PAW double counting = 17261.62340588 -17117.08234774 entropy T*S EENTRO = 0.04566502 eigenvalues EBANDS = -2330.02040912 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.32064892 eV energy without entropy = -384.36631393 energy(sigma->0) = -384.33587059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5188317E+00 (-0.1165278E+00) number of electron 183.9999951 magnetization augmentation part 6.1740523 magnetization Broyden mixing: rms(total) = 0.11893E+00 rms(broyden)= 0.11875E+00 rms(prec ) = 0.13838E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3094 2.3149 1.0544 1.0544 0.8140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15589.12187329 -Hartree energ DENC = -21829.33041072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.65976212 PAW double counting = 18966.93630108 -18822.71001796 entropy T*S EENTRO = 0.02824364 eigenvalues EBANDS = -2248.74927424 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.80181719 eV energy without entropy = -383.83006083 energy(sigma->0) = -383.81123174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.7755853E-01 (-0.1169001E-01) number of electron 183.9999953 magnetization augmentation part 6.1678735 magnetization Broyden mixing: rms(total) = 0.75030E-01 rms(broyden)= 0.74922E-01 rms(prec ) = 0.92096E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2852 2.2460 1.4342 1.0463 1.0463 0.6530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15589.12187329 -Hartree energ DENC = -21842.97306319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.00149374 PAW double counting = 19004.87927336 -18860.61912935 entropy T*S EENTRO = 0.04742083 eigenvalues EBANDS = -2235.42383294 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72425866 eV energy without entropy = -383.77167949 energy(sigma->0) = -383.74006560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2502758E-01 (-0.8909756E-02) number of electron 183.9999953 magnetization augmentation part 6.1630541 magnetization Broyden mixing: rms(total) = 0.74363E-01 rms(broyden)= 0.74192E-01 rms(prec ) = 0.88779E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1982 2.1642 1.7430 1.0675 1.0675 0.5736 0.5736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15589.12187329 -Hartree energ DENC = -21859.70566199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.30335534 PAW double counting = 18995.95912041 -18851.63256999 entropy T*S EENTRO = 0.05185916 eigenvalues EBANDS = -2219.03891291 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69923108 eV energy without entropy = -383.75109024 energy(sigma->0) = -383.71651747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.1633050E-01 (-0.6818895E-02) number of electron 183.9999953 magnetization augmentation part 6.1627415 magnetization Broyden mixing: rms(total) = 0.47721E-01 rms(broyden)= 0.47404E-01 rms(prec ) = 0.61953E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2569 2.2954 2.2954 1.1356 1.1356 0.9659 0.4852 0.4852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15589.12187329 -Hartree energ DENC = -21868.70967450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45782154 PAW double counting = 18988.90218814 -18844.54791935 entropy T*S EENTRO = 0.04941046 eigenvalues EBANDS = -2210.19830576 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68290058 eV energy without entropy = -383.73231104 energy(sigma->0) = -383.69937074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1550403E-01 (-0.3313657E-02) number of electron 183.9999953 magnetization augmentation part 6.1631206 magnetization Broyden mixing: rms(total) = 0.32669E-01 rms(broyden)= 0.32498E-01 rms(prec ) = 0.43698E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2910 2.6107 2.6107 1.0845 1.0845 1.0172 1.0172 0.4515 0.4515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15589.12187329 -Hartree energ DENC = -21887.83673236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.78699965 PAW double counting = 18982.18000352 -18837.77605535 entropy T*S EENTRO = 0.05294346 eigenvalues EBANDS = -2191.43813436 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66739656 eV energy without entropy = -383.72034001 energy(sigma->0) = -383.68504437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1277379E-02 (-0.2301303E-02) number of electron 183.9999953 magnetization augmentation part 6.1595535 magnetization Broyden mixing: rms(total) = 0.32313E-01 rms(broyden)= 0.32157E-01 rms(prec ) = 0.40251E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2862 3.1234 2.4974 1.1456 1.1024 1.1024 0.8761 0.8761 0.4261 0.4261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15589.12187329 -Hartree energ DENC = -21902.35159810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01298861 PAW double counting = 18970.74239062 -18826.31817033 entropy T*S EENTRO = 0.05234158 eigenvalues EBANDS = -2177.16765044 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66611918 eV energy without entropy = -383.71846076 energy(sigma->0) = -383.68356637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7905981E-02 (-0.5163087E-02) number of electron 183.9999954 magnetization augmentation part 6.1596496 magnetization Broyden mixing: rms(total) = 0.48735E-01 rms(broyden)= 0.48506E-01 rms(prec ) = 0.55555E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2552 3.3044 2.5047 1.1875 1.1875 1.0126 1.0126 0.9982 0.5434 0.4007 0.4007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15589.12187329 -Hartree energ DENC = -21910.95588114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10277203 PAW double counting = 18954.38620013 -18809.94810268 entropy T*S EENTRO = 0.05595758 eigenvalues EBANDS = -2168.67854996 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67402516 eV energy without entropy = -383.72998274 energy(sigma->0) = -383.69267768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.3775481E-02 (-0.9011862E-03) number of electron 183.9999953 magnetization augmentation part 6.1585879 magnetization Broyden mixing: rms(total) = 0.23829E-01 rms(broyden)= 0.23808E-01 rms(prec ) = 0.28582E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3155 3.8834 2.4829 1.6610 1.2060 1.0074 1.0074 1.0040 0.6958 0.6958 0.4134 0.4134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15589.12187329 -Hartree energ DENC = -21916.88221599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14811134 PAW double counting = 18943.95111811 -18799.51023099 entropy T*S EENTRO = 0.05553408 eigenvalues EBANDS = -2162.80369606 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67780064 eV energy without entropy = -383.73333472 energy(sigma->0) = -383.69631200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1005105E-01 (-0.4616576E-03) number of electron 183.9999953 magnetization augmentation part 6.1578299 magnetization Broyden mixing: rms(total) = 0.14966E-01 rms(broyden)= 0.14753E-01 rms(prec ) = 0.17719E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3634 4.4110 2.3446 2.3446 1.0430 1.0430 1.1081 1.1081 0.8762 0.6253 0.6253 0.4161 0.4161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15589.12187329 -Hartree energ DENC = -21924.97859752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20509477 PAW double counting = 18933.21431918 -18788.76971037 entropy T*S EENTRO = 0.05606211 eigenvalues EBANDS = -2154.77859874 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68785169 eV energy without entropy = -383.74391380 energy(sigma->0) = -383.70653906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.8103295E-02 (-0.2586383E-03) number of electron 183.9999953 magnetization augmentation part 6.1581008 magnetization Broyden mixing: rms(total) = 0.73848E-02 rms(broyden)= 0.73626E-02 rms(prec ) = 0.93218E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3808 4.9653 2.4321 2.4321 1.0796 1.0796 1.0825 1.0825 0.8126 0.8126 0.6679 0.6679 0.4175 0.4175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15589.12187329 -Hartree energ DENC = -21928.89241895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22232705 PAW double counting = 18933.49001255 -18789.04611478 entropy T*S EENTRO = 0.05827158 eigenvalues EBANDS = -2150.89161132 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69595499 eV energy without entropy = -383.75422657 energy(sigma->0) = -383.71537885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) :-0.5568887E-02 (-0.7256476E-04) number of electron 183.9999953 magnetization augmentation part 6.1581227 magnetization Broyden mixing: rms(total) = 0.11765E-01 rms(broyden)= 0.11749E-01 rms(prec ) = 0.13764E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3529 5.0327 2.4249 2.4249 1.1762 1.1762 1.0696 1.0696 0.9505 0.8140 0.8140 0.5760 0.5760 0.4177 0.4177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15589.12187329 -Hartree energ DENC = -21931.13849785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22301242 PAW double counting = 18932.42046903 -18787.97512494 entropy T*S EENTRO = 0.05999588 eigenvalues EBANDS = -2148.65495730 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70152387 eV energy without entropy = -383.76151975 energy(sigma->0) = -383.72152250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.3849761E-02 (-0.6336994E-04) number of electron 183.9999953 magnetization augmentation part 6.1581978 magnetization Broyden mixing: rms(total) = 0.61280E-02 rms(broyden)= 0.60808E-02 rms(prec ) = 0.78441E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2931 5.0291 2.4284 2.4284 1.1856 1.1856 1.0552 1.0552 0.9398 0.8575 0.8575 0.5907 0.5907 0.4158 0.4158 0.3620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15589.12187329 -Hartree energ DENC = -21932.03193812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22062205 PAW double counting = 18936.02750575 -18791.58206004 entropy T*S EENTRO = 0.06194301 eigenvalues EBANDS = -2147.76502516 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70537363 eV energy without entropy = -383.76731664 energy(sigma->0) = -383.72602130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.8593304E-03 (-0.2487345E-04) number of electron 183.9999953 magnetization augmentation part 6.1581185 magnetization Broyden mixing: rms(total) = 0.62212E-02 rms(broyden)= 0.62175E-02 rms(prec ) = 0.79982E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2329 5.0241 2.4273 2.4273 1.2154 1.2154 1.0577 1.0577 0.8738 0.8738 0.9115 0.5988 0.5988 0.4169 0.4169 0.4155 0.1959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15589.12187329 -Hartree energ DENC = -21932.26031409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22039263 PAW double counting = 18936.79443683 -18792.34914378 entropy T*S EENTRO = 0.06253292 eigenvalues EBANDS = -2147.53771637 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70623296 eV energy without entropy = -383.76876589 energy(sigma->0) = -383.72707727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) : 0.2417162E-04 (-0.1785452E-05) number of electron 183.9999953 magnetization augmentation part 6.1580968 magnetization Broyden mixing: rms(total) = 0.63387E-02 rms(broyden)= 0.63384E-02 rms(prec ) = 0.80852E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3035 5.1358 1.5777 2.4575 2.4575 1.3133 1.3133 0.9267 0.9267 1.0602 1.0602 0.9098 0.6065 0.6065 0.4179 0.4179 0.4856 0.4856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15589.12187329 -Hartree energ DENC = -21932.22087580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22022614 PAW double counting = 18936.89037096 -18792.44518178 entropy T*S EENTRO = 0.06243924 eigenvalues EBANDS = -2147.57676646 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70620879 eV energy without entropy = -383.76864804 energy(sigma->0) = -383.72702187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.2714859E-04 (-0.1236522E-04) number of electron 183.9999953 magnetization augmentation part 6.1580970 magnetization Broyden mixing: rms(total) = 0.65791E-02 rms(broyden)= 0.65703E-02 rms(prec ) = 0.80194E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4980 5.8766 4.2899 2.8111 2.4209 1.4621 1.1595 1.1595 1.1064 1.1064 0.9245 0.9245 0.6361 0.6361 0.5725 0.5725 0.4183 0.4183 0.4684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15589.12187329 -Hartree energ DENC = -21932.07212417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21871018 PAW double counting = 18936.67452831 -18792.22947816 entropy T*S EENTRO = 0.06077566 eigenvalues EBANDS = -2147.72217236 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70618164 eV energy without entropy = -383.76695731 energy(sigma->0) = -383.72644020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) :-0.5940027E-03 (-0.1824979E-03) number of electron 183.9999953 magnetization augmentation part 6.1579546 magnetization Broyden mixing: rms(total) = 0.83730E-02 rms(broyden)= 0.83479E-02 rms(prec ) = 0.91340E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4967 5.8884 5.1896 2.8373 2.4074 1.6159 1.1571 1.1571 1.0981 1.0981 0.8643 0.8643 0.6066 0.6066 0.6261 0.6261 0.5630 0.4188 0.4188 0.3938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15589.12187329 -Hartree energ DENC = -21931.88699088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21562715 PAW double counting = 18935.91898053 -18791.47408006 entropy T*S EENTRO = 0.05600114 eigenvalues EBANDS = -2147.89989242 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70677565 eV energy without entropy = -383.76277679 energy(sigma->0) = -383.72544269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.7641624E-03 (-0.1885699E-03) number of electron 183.9999953 magnetization augmentation part 6.1580155 magnetization Broyden mixing: rms(total) = 0.94410E-02 rms(broyden)= 0.94348E-02 rms(prec ) = 0.10292E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4224 5.8872 5.1554 2.8353 2.4074 1.6242 1.1556 1.1556 1.0949 1.0949 0.8674 0.8674 0.6107 0.6107 0.6257 0.6257 0.5684 0.4187 0.4187 0.3982 0.0253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15589.12187329 -Hartree energ DENC = -21931.55673451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21271864 PAW double counting = 18936.22233828 -18791.77733980 entropy T*S EENTRO = 0.05462432 eigenvalues EBANDS = -2148.22672562 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70753981 eV energy without entropy = -383.76216413 energy(sigma->0) = -383.72574792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.2574643E-03 (-0.2615708E-04) number of electron 183.9999953 magnetization augmentation part 6.1582065 magnetization Broyden mixing: rms(total) = 0.91053E-02 rms(broyden)= 0.91046E-02 rms(prec ) = 0.10004E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3896 5.9557 4.9383 2.8556 2.4075 1.5053 1.1883 1.1883 1.1025 1.1025 0.4676 0.8445 0.8445 0.5986 0.5986 0.6436 0.6436 0.5352 0.5352 0.4182 0.4182 0.3902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15589.12187329 -Hartree energ DENC = -21931.66717700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21273192 PAW double counting = 18936.42387998 -18791.97864715 entropy T*S EENTRO = 0.05496337 eigenvalues EBANDS = -2148.11712729 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70779727 eV energy without entropy = -383.76276065 energy(sigma->0) = -383.72611840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.2258424E-03 (-0.4533347E-05) number of electron 183.9999953 magnetization augmentation part 6.1581469 magnetization Broyden mixing: rms(total) = 0.97048E-02 rms(broyden)= 0.97028E-02 rms(prec ) = 0.10712E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4317 6.2398 2.8288 2.8288 2.8127 2.4311 1.4710 1.4710 1.2892 1.0745 1.0745 0.9991 0.9991 0.8155 0.8155 0.6630 0.6630 0.6044 0.6044 0.5776 0.4184 0.4184 0.3969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15589.12187329 -Hartree energ DENC = -21931.85474294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21368193 PAW double counting = 18936.93009518 -18792.48515105 entropy T*S EENTRO = 0.05547258 eigenvalues EBANDS = -2147.93095770 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70802312 eV energy without entropy = -383.76349569 energy(sigma->0) = -383.72651397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.2836983E-02 (-0.3008301E-03) number of electron 183.9999953 magnetization augmentation part 6.1581030 magnetization Broyden mixing: rms(total) = 0.13272E-01 rms(broyden)= 0.13234E-01 rms(prec ) = 0.14607E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4649 6.4690 3.3429 3.3429 2.7710 2.4003 1.6001 1.6001 1.3772 1.0895 1.0895 0.9513 0.9513 0.8517 0.8517 0.7134 0.7134 0.6012 0.6012 0.6519 0.4184 0.4184 0.4984 0.3882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15589.12187329 -Hartree energ DENC = -21933.97714931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21850616 PAW double counting = 18943.93280695 -18799.48895887 entropy T*S EENTRO = 0.06328584 eigenvalues EBANDS = -2145.82292975 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71086010 eV energy without entropy = -383.77414594 energy(sigma->0) = -383.73195538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.1663021E-02 (-0.6432033E-03) number of electron 183.9999953 magnetization augmentation part 6.1570865 magnetization Broyden mixing: rms(total) = 0.12488E-01 rms(broyden)= 0.12474E-01 rms(prec ) = 0.12757E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4059 6.5919 3.2123 3.2123 2.8828 2.3719 1.4967 1.4967 1.5001 1.1083 1.1083 0.9432 0.9432 0.8420 0.8420 0.7112 0.7112 0.6667 0.5952 0.5952 0.4183 0.4183 0.4866 0.3871 0.2009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15589.12187329 -Hartree energ DENC = -21935.76703262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22014838 PAW double counting = 18951.34448522 -18806.90194047 entropy T*S EENTRO = 0.06478890 eigenvalues EBANDS = -2144.03655141 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71252312 eV energy without entropy = -383.77731202 energy(sigma->0) = -383.73411942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1028252E-02 (-0.3759330E-03) number of electron 183.9999953 magnetization augmentation part 6.1565114 magnetization Broyden mixing: rms(total) = 0.16855E-01 rms(broyden)= 0.16848E-01 rms(prec ) = 0.17539E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3535 6.6392 3.0982 3.0982 2.9228 2.3838 1.5082 1.5082 1.4903 1.1005 1.1005 0.9553 0.9553 0.8452 0.8452 0.6919 0.6919 0.5974 0.5974 0.6418 0.4184 0.4184 0.5180 0.3926 0.2094 0.2094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15589.12187329 -Hartree energ DENC = -21935.91541445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21877291 PAW double counting = 18950.69670667 -18806.25387261 entropy T*S EENTRO = 0.06445566 eigenvalues EBANDS = -2143.88777845 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71355137 eV energy without entropy = -383.77800704 energy(sigma->0) = -383.73503659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.8819987E-04 (-0.4605703E-04) number of electron 183.9999953 magnetization augmentation part 6.1566782 magnetization Broyden mixing: rms(total) = 0.13414E-01 rms(broyden)= 0.13412E-01 rms(prec ) = 0.13789E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3480 6.7771 3.0340 3.0340 2.9906 2.3440 1.5946 1.5946 1.5402 1.0836 1.0836 0.9217 0.9217 0.5607 0.5607 0.7012 0.7012 0.8536 0.7572 0.6016 0.6016 0.6075 0.4749 0.4749 0.4184 0.4184 0.3975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15589.12187329 -Hartree energ DENC = -21935.75182558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21761539 PAW double counting = 18948.99765139 -18804.55424355 entropy T*S EENTRO = 0.06477543 eigenvalues EBANDS = -2144.05101514 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71346317 eV energy without entropy = -383.77823860 energy(sigma->0) = -383.73505498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1129440E-02 (-0.1746346E-03) number of electron 183.9999953 magnetization augmentation part 6.1573791 magnetization Broyden mixing: rms(total) = 0.10723E-01 rms(broyden)= 0.10701E-01 rms(prec ) = 0.11279E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3495 6.9773 2.9127 2.9127 3.2453 2.2943 1.6490 1.6490 1.2734 0.8278 0.8278 0.9539 0.9539 0.9736 0.9736 0.8767 0.8767 0.7767 0.7767 0.6184 0.6184 0.5375 0.5375 0.5787 0.5787 0.4184 0.4184 0.3982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15589.12187329 -Hartree energ DENC = -21935.49589293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21035220 PAW double counting = 18945.75349946 -18801.30818636 entropy T*S EENTRO = 0.06561531 eigenvalues EBANDS = -2144.30355918 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71459261 eV energy without entropy = -383.78020792 energy(sigma->0) = -383.73646438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1171369E-02 (-0.5544741E-04) number of electron 183.9999953 magnetization augmentation part 6.1573704 magnetization Broyden mixing: rms(total) = 0.80300E-02 rms(broyden)= 0.80211E-02 rms(prec ) = 0.82298E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3420 7.2853 3.2702 2.3852 2.3852 2.3249 1.9666 1.6203 1.6203 1.5628 1.1480 1.1480 1.0389 0.6950 0.6950 0.8527 0.8527 0.7383 0.7383 0.5892 0.5892 0.5939 0.5939 0.6221 0.5508 0.4184 0.4184 0.4721 0.4014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15589.12187329 -Hartree energ DENC = -21936.06550271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20733797 PAW double counting = 18944.81174982 -18800.36602009 entropy T*S EENTRO = 0.06504359 eigenvalues EBANDS = -2143.73195147 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71576398 eV energy without entropy = -383.78080758 energy(sigma->0) = -383.73744518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.6760044E-03 (-0.3735938E-04) number of electron 183.9999953 magnetization augmentation part 6.1574059 magnetization Broyden mixing: rms(total) = 0.66565E-02 rms(broyden)= 0.66531E-02 rms(prec ) = 0.72354E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3036 7.2846 3.2816 2.3999 2.3999 2.3208 1.6225 1.6225 1.8655 1.6405 1.1521 1.1521 1.0534 0.7546 0.7546 0.8685 0.8685 0.7073 0.7073 0.5121 0.5121 0.5959 0.5959 0.6121 0.6121 0.4184 0.4184 0.3914 0.3406 0.3406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15589.12187329 -Hartree energ DENC = -21936.16546353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20645885 PAW double counting = 18940.55350873 -18796.10592873 entropy T*S EENTRO = 0.06499671 eigenvalues EBANDS = -2143.63359091 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71643999 eV energy without entropy = -383.78143669 energy(sigma->0) = -383.73810556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.3296520E-04 (-0.2066878E-04) number of electron 183.9999953 magnetization augmentation part 6.1575198 magnetization Broyden mixing: rms(total) = 0.49536E-02 rms(broyden)= 0.49506E-02 rms(prec ) = 0.52829E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3023 7.3225 3.2534 2.3484 2.3484 2.3044 1.7336 1.7336 1.7606 1.7606 1.1514 1.1514 0.8404 0.8404 1.0461 0.8653 0.8653 0.5417 0.5417 0.6846 0.6846 0.5848 0.5848 0.5871 0.5871 0.6319 0.5395 0.5395 0.4184 0.4184 0.3993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15589.12187329 -Hartree energ DENC = -21936.06013158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20573267 PAW double counting = 18939.65805854 -18795.21019427 entropy T*S EENTRO = 0.06523408 eigenvalues EBANDS = -2143.73875129 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71647295 eV energy without entropy = -383.78170704 energy(sigma->0) = -383.73821765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.2477407E-03 (-0.6026601E-05) number of electron 183.9999953 magnetization augmentation part 6.1575936 magnetization Broyden mixing: rms(total) = 0.33269E-02 rms(broyden)= 0.33240E-02 rms(prec ) = 0.35149E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3761 7.5122 3.6339 2.7233 2.7233 2.4533 1.9989 1.9989 2.0675 1.0669 1.0669 1.1913 1.1913 1.0305 1.0305 0.9834 0.9834 0.8772 0.8772 0.5738 0.5738 0.6714 0.6714 0.6779 0.6418 0.5837 0.5837 0.5186 0.5186 0.4184 0.4184 0.3987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15589.12187329 -Hartree energ DENC = -21936.02551896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20571668 PAW double counting = 18938.45640764 -18794.00827909 entropy T*S EENTRO = 0.06523276 eigenvalues EBANDS = -2143.77385861 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71672069 eV energy without entropy = -383.78195345 energy(sigma->0) = -383.73846494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.8848295E-03 (-0.4559640E-04) number of electron 183.9999953 magnetization augmentation part 6.1578772 magnetization Broyden mixing: rms(total) = 0.74136E-02 rms(broyden)= 0.74063E-02 rms(prec ) = 0.79357E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4042 7.7810 4.0229 2.8359 2.8359 2.5819 2.5819 1.9275 1.5312 1.5312 0.9933 0.9933 1.1153 1.1153 1.1744 1.0568 1.0568 0.5738 0.5738 0.8527 0.8527 0.8484 0.6685 0.6685 0.6602 0.6602 0.5809 0.5809 0.5214 0.5214 0.4184 0.4184 0.3987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15589.12187329 -Hartree energ DENC = -21935.78751288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20221710 PAW double counting = 18935.90249088 -18791.45333896 entropy T*S EENTRO = 0.06553820 eigenvalues EBANDS = -2144.01057875 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71760552 eV energy without entropy = -383.78314372 energy(sigma->0) = -383.73945159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.4201647E-03 (-0.1453741E-04) number of electron 183.9999953 magnetization augmentation part 6.1580589 magnetization Broyden mixing: rms(total) = 0.86431E-02 rms(broyden)= 0.86427E-02 rms(prec ) = 0.89941E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3657 7.7484 4.0172 2.8355 2.8355 2.5596 2.5596 1.9171 1.5867 1.5867 0.9883 0.9883 1.1866 1.0999 1.0999 1.0595 1.0595 0.5743 0.5743 0.8567 0.8567 0.8626 0.6691 0.6691 0.6520 0.6520 0.5799 0.5799 0.5220 0.5220 0.4184 0.4184 0.3987 0.1318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15589.12187329 -Hartree energ DENC = -21935.87581312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20121097 PAW double counting = 18934.77640277 -18790.32683500 entropy T*S EENTRO = 0.06541312 eigenvalues EBANDS = -2143.92198332 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71802569 eV energy without entropy = -383.78343881 energy(sigma->0) = -383.73983006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) : 0.3459911E-05 (-0.1055140E-05) number of electron 183.9999953 magnetization augmentation part 6.1580589 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15589.12187329 -Hartree energ DENC = -21935.87147279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20139043 PAW double counting = 18935.30061016 -18790.85125370 entropy T*S EENTRO = 0.06541080 eigenvalues EBANDS = -2143.92628602 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71802223 eV energy without entropy = -383.78343303 energy(sigma->0) = -383.73982583 -------------------------------------------------------------------------------------------------------- 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 -57.1791 2 -57.1940 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0.785E+02 0.510E+02 0.359E+02 -.837E+02 -.546E+02 -.367E+01 0.511E+01 0.355E+01 -.157E-02 0.234E-02 0.160E-02 ----------------------------------------------------------------------------------------------- -.103E+03 -.606E+02 0.606E+01 0.533E-12 -.142E-12 0.590E-12 0.103E+03 0.609E+02 -.596E+01 -.721E-01 -.260E+00 -.111E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.80174 11.02838 6.20489 -0.050397 -0.020536 0.035945 10.66916 8.79177 8.38578 -0.062756 0.037955 -0.033242 13.58639 9.63882 5.92072 -0.018293 0.011072 0.010345 18.92333 12.82306 5.23977 -0.012351 0.021966 0.012541 17.96060 10.93517 7.52414 -0.008335 0.008657 0.008028 19.29993 14.93423 7.54475 -0.000943 0.006341 0.008429 10.10022 10.49624 7.86519 0.254510 0.049485 0.055793 12.64964 11.24452 6.14086 -0.001742 -0.013902 -0.001257 6.93991 10.55048 8.37848 0.162995 0.178847 -0.085099 5.67706 8.82450 10.50336 0.065231 -0.043388 0.073185 6.36458 7.63800 7.76536 0.041550 -0.068344 0.011929 17.63008 11.57431 5.80069 -0.002335 -0.049191 -0.035111 18.75366 14.59367 5.78751 -0.001802 -0.027453 -0.008719 17.46259 9.07782 3.69813 0.019298 -0.092641 0.010940 16.52953 6.38969 4.69814 0.069220 0.086365 0.081354 19.47551 7.00930 4.72472 0.070785 0.011937 -0.074384 10.49627 11.63181 9.00470 -0.019145 -0.025410 -0.030283 8.45358 10.46058 7.75803 -0.259697 -0.030288 0.029345 13.03895 11.94372 7.62348 0.002224 -0.007384 0.004582 13.04214 12.27248 4.89466 -0.003054 -0.005857 -0.000110 16.12345 12.29123 5.71740 0.000180 0.024184 -0.003917 17.65043 10.28349 4.79257 -0.009757 0.080796 0.056365 17.10852 14.88965 5.61511 -0.002133 0.001197 0.004450 19.58750 15.58067 4.73971 -0.005347 0.005997 -0.003661 6.35083 8.99146 8.89194 -0.034017 -0.072119 0.004714 6.18339 8.06300 6.10956 -0.001479 0.020132 -0.005395 4.16377 9.60399 10.80692 -0.006447 0.016514 -0.017299 17.83727 7.51428 4.34502 -0.083761 0.011641 -0.044257 20.70543 7.93328 3.95763 -0.002832 0.012973 0.000536 15.81126 5.52541 3.39203 0.018477 0.018916 0.035866 10.50135 10.31358 5.42046 0.016119 0.004914 -0.012138 10.33335 11.99538 5.94975 0.013912 -0.006623 -0.005362 11.39279 11.99870 8.86152 -0.031769 -0.015314 0.000190 10.40741 8.02065 7.64537 0.013185 -0.018805 0.012969 10.19676 8.51548 9.34100 0.008192 -0.012557 -0.003056 11.75885 8.76719 8.53563 -0.001300 -0.006232 0.002787 14.66831 9.83045 5.87458 0.016213 -0.009160 0.006511 13.29905 9.15297 4.97604 -0.000711 -0.010868 -0.003906 13.40061 8.92817 6.73825 -0.004359 -0.010543 0.011849 13.96144 12.23446 7.71601 0.014840 -0.005651 0.001205 14.00190 12.32056 4.72658 0.027048 -0.011566 0.006568 6.88997 11.43714 9.58192 -0.004829 -0.015634 -0.007884 6.07394 11.11541 7.30348 -0.004807 -0.017897 0.012426 5.47667 7.36228 10.71765 0.003290 0.015395 -0.007135 6.62319 9.40868 11.49487 -0.001713 -0.001918 -0.021524 7.66342 6.90533 7.85229 -0.020247 0.017425 0.007371 5.23706 6.74480 8.16489 -0.006582 0.017953 -0.004244 6.99391 8.35458 5.56889 0.006706 -0.000218 -0.004113 5.34380 8.52982 5.77636 -0.018125 0.015866 -0.011627 4.14033 10.59665 11.03070 0.004290 0.010082 0.005881 3.32297 9.32926 10.30347 -0.016048 -0.008785 -0.005349 19.92511 12.45679 5.52139 0.006804 -0.006950 0.000460 18.90060 12.83973 4.13532 -0.003817 -0.001930 -0.010226 16.19618 13.27266 5.64748 -0.000362 -0.005402 0.002133 18.92420 10.40421 7.56649 -0.008010 0.000858 -0.000127 17.17750 10.22495 7.83011 -0.007553 0.004560 -0.000499 17.98818 11.74654 8.26769 -0.009817 -0.000945 -0.007726 19.14220 15.98986 7.81790 0.000911 -0.004505 -0.001169 20.36778 14.70623 7.68553 -0.002432 -0.001974 -0.002673 18.73033 14.32356 8.26150 0.001049 0.000088 -0.002888 16.79572 15.80673 5.57174 -0.007310 0.003218 0.000603 20.12456 16.29449 5.11590 -0.002853 0.000071 -0.000922 16.03293 9.03678 3.26827 -0.008364 -0.003207 -0.011194 18.33959 9.39866 2.53682 -0.000005 0.004416 -0.010699 17.12775 5.37432 5.61519 -0.015284 -0.014277 -0.006441 15.42520 7.14690 5.34715 -0.021495 -0.020152 -0.008217 19.75308 7.13091 6.18701 -0.000680 0.005159 0.018336 19.59016 5.58088 4.30277 -0.010959 -0.000008 0.008624 21.10585 8.74859 4.41199 -0.014717 -0.003431 -0.005896 20.79579 7.99161 2.94643 -0.002360 -0.003850 0.037784 15.14625 5.99025 2.78047 -0.051337 0.018361 -0.044320 16.33491 4.81751 2.88517 0.027439 -0.048426 -0.037973 ----------------------------------------------------------------------------------- total drift: -0.019831 -0.013614 -0.015745 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.7180222270 eV energy without entropy= -383.7834330298 energy(sigma->0) = -383.73982583 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.496 0.013 2.180 2 0.672 1.506 0.017 2.195 3 0.672 1.505 0.017 2.195 4 0.671 1.493 0.013 2.178 5 0.672 1.505 0.017 2.194 6 0.671 1.504 0.017 2.193 7 0.666 0.958 0.334 1.958 8 0.673 0.961 0.316 1.950 9 0.673 0.965 0.275 1.913 10 0.679 0.982 0.235 1.896 11 0.680 0.981 0.236 1.896 12 0.664 0.955 0.333 1.953 13 0.672 0.959 0.317 1.948 14 0.671 0.965 0.278 1.915 15 0.678 0.983 0.236 1.897 16 0.678 0.979 0.240 1.897 17 1.244 2.952 0.011 4.206 18 1.233 2.980 0.004 4.218 19 1.244 2.946 0.010 4.200 20 1.247 2.941 0.011 4.198 21 1.244 2.945 0.010 4.199 22 1.230 2.990 0.004 4.223 23 1.241 2.955 0.010 4.206 24 1.245 2.944 0.010 4.200 25 0.977 2.186 0.006 3.169 26 0.962 2.239 0.014 3.214 27 0.965 2.228 0.014 3.207 28 0.974 2.196 0.006 3.176 29 0.958 2.245 0.014 3.217 30 0.964 2.235 0.014 3.213 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 0.156 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.164 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 0.158 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 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 0.151 0.001 0.000 0.152 48 0.160 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 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 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.08 55.79 3.04 91.91 total amount of memory used by VASP MPI-rank0 1508453. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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): 321.272 User time (sec): 314.999 System time (sec): 6.274 Elapsed time (sec): 321.546 Maximum memory used (kb): 2925252. Average memory used (kb): N/A Minor page faults: 274938 Major page faults: 0 Voluntary context switches: 4182