vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 03:49:40 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 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.262 0.398 0.270- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.554 0.581 0.497- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.445 0.475 0.353- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.611 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.648 0.725 0.449- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.576 0.320 0.372- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.571 0.366 0.568- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.277 0.524 0.178- 33 0.98 7 1.65 18 0.304 0.511 0.347- 9 1.65 7 1.65 19 0.188 0.562 0.143- 40 0.97 8 1.68 20 0.128 0.597 0.264- 41 0.97 8 1.67 21 0.608 0.583 0.337- 54 0.98 12 1.66 22 0.630 0.500 0.471- 14 1.64 12 1.65 23 0.643 0.714 0.339- 61 0.97 13 1.68 24 0.695 0.766 0.465- 62 0.97 13 1.67 25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76 26 0.341 0.461 0.562- 48 1.02 49 1.02 11 1.73 27 0.466 0.556 0.358- 51 1.02 50 1.02 10 1.73 28 0.595 0.369 0.461- 14 1.74 15 1.75 16 1.76 29 0.606 0.385 0.654- 69 1.02 70 1.02 16 1.72 30 0.611 0.258 0.335- 71 1.02 72 1.02 15 1.73 31 0.199 0.499 0.377- 1 1.10 32 0.218 0.579 0.342- 1 1.10 33 0.251 0.544 0.148- 17 0.98 34 0.257 0.374 0.335- 2 1.10 35 0.294 0.378 0.243- 2 1.10 36 0.236 0.381 0.225- 2 1.10 37 0.106 0.463 0.170- 3 1.10 38 0.117 0.439 0.282- 3 1.10 39 0.154 0.417 0.196- 3 1.10 40 0.170 0.585 0.100- 19 0.97 41 0.100 0.585 0.290- 20 0.97 42 0.372 0.560 0.263- 9 1.49 43 0.355 0.599 0.414- 9 1.49 44 0.469 0.423 0.406- 10 1.50 45 0.447 0.458 0.256- 10 1.49 46 0.339 0.374 0.437- 11 1.49 47 0.410 0.389 0.516- 11 1.49 48 0.309 0.477 0.551- 26 1.02 49 0.357 0.491 0.606- 26 1.02 50 0.490 0.570 0.313- 27 1.02 51 0.471 0.577 0.418- 27 1.02 52 0.646 0.640 0.567- 4 1.10 53 0.684 0.619 0.482- 4 1.10 54 0.620 0.625 0.315- 21 0.98 55 0.554 0.571 0.569- 5 1.10 56 0.532 0.543 0.465- 5 1.10 57 0.539 0.630 0.485- 5 1.10 58 0.599 0.826 0.465- 6 1.10 59 0.602 0.781 0.567- 6 1.10 60 0.568 0.751 0.479- 6 1.10 61 0.651 0.751 0.301- 23 0.97 62 0.695 0.801 0.510- 24 0.97 63 0.652 0.417 0.346- 14 1.50 64 0.680 0.401 0.498- 14 1.49 65 0.534 0.288 0.405- 15 1.49 66 0.568 0.363 0.293- 15 1.49 67 0.533 0.415 0.574- 16 1.49 68 0.554 0.297 0.579- 16 1.49 69 0.612 0.433 0.669- 29 1.02 70 0.633 0.356 0.668- 29 1.02 71 0.635 0.269 0.291- 30 1.02 72 0.620 0.220 0.376- 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) 0.210359800 0.527759820 0.318277750 0.262278940 0.397525740 0.269545550 0.132095760 0.456529680 0.219610760 0.650089220 0.638220730 0.494320790 0.553905610 0.580514350 0.496873320 0.599923350 0.775229700 0.494161290 0.264241220 0.490698640 0.276443470 0.163657180 0.536221050 0.237314660 0.355655200 0.540030900 0.352598630 0.444589330 0.475315550 0.352737320 0.370044300 0.422797750 0.477088940 0.610707780 0.574369080 0.446845300 0.647535670 0.724813510 0.449419250 0.640735250 0.421611270 0.442948620 0.575802100 0.320281380 0.372424130 0.570684260 0.366091440 0.567540960 0.276786250 0.523582800 0.178484470 0.304179720 0.511109660 0.347389100 0.188121060 0.562097140 0.143017220 0.128312000 0.597287060 0.264423130 0.607780780 0.582650170 0.337137910 0.630274770 0.499552810 0.470775740 0.643365350 0.713895480 0.338945090 0.695107550 0.766228330 0.465122510 0.390330670 0.477002270 0.394266930 0.340901680 0.460628730 0.562454580 0.465898430 0.555516110 0.357850950 0.595351950 0.369486390 0.460925500 0.605885130 0.384861030 0.654381260 0.610802760 0.257535070 0.335043600 0.198720030 0.499156680 0.376733610 0.218209960 0.578604940 0.342405770 0.251313920 0.543980800 0.147859850 0.257107550 0.374499960 0.335360570 0.294001200 0.378493350 0.242775300 0.235505700 0.380502920 0.224798360 0.105587430 0.462773180 0.169548040 0.116543530 0.438832910 0.281795080 0.154472650 0.416687770 0.195993430 0.169602030 0.585217370 0.099838740 0.099905340 0.584892360 0.290406760 0.372115470 0.559993040 0.262760990 0.354582290 0.598875360 0.413725750 0.468907530 0.423321790 0.405720990 0.446892570 0.457656860 0.256039520 0.338617730 0.373677880 0.436697250 0.409578260 0.388591200 0.516195480 0.309299870 0.477106530 0.551402730 0.356910960 0.491079500 0.606399490 0.489622120 0.569767760 0.313128710 0.471484390 0.577487170 0.418024960 0.645792140 0.639606910 0.567375750 0.684145190 0.619492190 0.481887260 0.620328410 0.624770930 0.314998330 0.553829590 0.570825370 0.568992370 0.532480870 0.542888000 0.464946360 0.539107030 0.630207540 0.485110220 0.599173450 0.825644650 0.464783760 0.601986060 0.780747170 0.567107600 0.567837970 0.751096190 0.479033370 0.651254160 0.751354840 0.300998370 0.695474160 0.801181630 0.509805410 0.652233960 0.416613540 0.346176030 0.679915930 0.401257640 0.497726810 0.534031270 0.288265570 0.405247800 0.567617070 0.363086570 0.292829840 0.533444240 0.415432890 0.573822330 0.553533220 0.296612510 0.579132730 0.612468650 0.433478110 0.669278830 0.632929210 0.355828110 0.667565560 0.635403950 0.268579930 0.290775900 0.620307740 0.219689680 0.376233360 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) 0.21035980 0.52775982 0.31827775 0.26227894 0.39752574 0.26954555 0.13209576 0.45652968 0.21961076 0.65008922 0.63822073 0.49432079 0.55390561 0.58051435 0.49687332 0.59992335 0.77522970 0.49416129 0.26424122 0.49069864 0.27644347 0.16365718 0.53622105 0.23731466 0.35565520 0.54003090 0.35259863 0.44458933 0.47531555 0.35273732 0.37004430 0.42279775 0.47708894 0.61070778 0.57436908 0.44684530 0.64753567 0.72481351 0.44941925 0.64073525 0.42161127 0.44294862 0.57580210 0.32028138 0.37242413 0.57068426 0.36609144 0.56754096 0.27678625 0.52358280 0.17848447 0.30417972 0.51110966 0.34738910 0.18812106 0.56209714 0.14301722 0.12831200 0.59728706 0.26442313 0.60778078 0.58265017 0.33713791 0.63027477 0.49955281 0.47077574 0.64336535 0.71389548 0.33894509 0.69510755 0.76622833 0.46512251 0.39033067 0.47700227 0.39426693 0.34090168 0.46062873 0.56245458 0.46589843 0.55551611 0.35785095 0.59535195 0.36948639 0.46092550 0.60588513 0.38486103 0.65438126 0.61080276 0.25753507 0.33504360 0.19872003 0.49915668 0.37673361 0.21820996 0.57860494 0.34240577 0.25131392 0.54398080 0.14785985 0.25710755 0.37449996 0.33536057 0.29400120 0.37849335 0.24277530 0.23550570 0.38050292 0.22479836 0.10558743 0.46277318 0.16954804 0.11654353 0.43883291 0.28179508 0.15447265 0.41668777 0.19599343 0.16960203 0.58521737 0.09983874 0.09990534 0.58489236 0.29040676 0.37211547 0.55999304 0.26276099 0.35458229 0.59887536 0.41372575 0.46890753 0.42332179 0.40572099 0.44689257 0.45765686 0.25603952 0.33861773 0.37367788 0.43669725 0.40957826 0.38859120 0.51619548 0.30929987 0.47710653 0.55140273 0.35691096 0.49107950 0.60639949 0.48962212 0.56976776 0.31312871 0.47148439 0.57748717 0.41802496 0.64579214 0.63960691 0.56737575 0.68414519 0.61949219 0.48188726 0.62032841 0.62477093 0.31499833 0.55382959 0.57082537 0.56899237 0.53248087 0.54288800 0.46494636 0.53910703 0.63020754 0.48511022 0.59917345 0.82564465 0.46478376 0.60198606 0.78074717 0.56710760 0.56783797 0.75109619 0.47903337 0.65125416 0.75135484 0.30099837 0.69547416 0.80118163 0.50980541 0.65223396 0.41661354 0.34617603 0.67991593 0.40125764 0.49772681 0.53403127 0.28826557 0.40524780 0.56761707 0.36308657 0.29282984 0.53344424 0.41543289 0.57382233 0.55353322 0.29661251 0.57913273 0.61246865 0.43347811 0.66927883 0.63292921 0.35582811 0.66756556 0.63540395 0.26857993 0.29077590 0.62030774 0.21968968 0.37623336 position of ions in cartesian coordinates (Angst): 6.31079400 10.55519640 4.77416625 7.86836820 7.95051480 4.04318325 3.96287280 9.13059360 3.29416140 19.50267660 12.76441460 7.41481185 16.61716830 11.61028700 7.45309980 17.99770050 15.50459400 7.41241935 7.92723660 9.81397280 4.14665205 4.90971540 10.72442100 3.55971990 10.66965600 10.80061800 5.28897945 13.33767990 9.50631100 5.29105980 11.10132900 8.45595500 7.15633410 18.32123340 11.48738160 6.70267950 19.42607010 14.49627020 6.74128875 19.22205750 8.43222540 6.64422930 17.27406300 6.40562760 5.58636195 17.12052780 7.32182880 8.51311440 8.30358750 10.47165600 2.67726705 9.12539160 10.22219320 5.21083650 5.64363180 11.24194280 2.14525830 3.84936000 11.94574120 3.96634695 18.23342340 11.65300340 5.05706865 18.90824310 9.99105620 7.06163610 19.30096050 14.27790960 5.08417635 20.85322650 15.32456660 6.97683765 11.70992010 9.54004540 5.91400395 10.22705040 9.21257460 8.43681870 13.97695290 11.11032220 5.36776425 17.86055850 7.38972780 6.91388250 18.17655390 7.69722060 9.81571890 18.32408280 5.15070140 5.02565400 5.96160090 9.98313360 5.65100415 6.54629880 11.57209880 5.13608655 7.53941760 10.87961600 2.21789775 7.71322650 7.48999920 5.03040855 8.82003600 7.56986700 3.64162950 7.06517100 7.61005840 3.37197540 3.16762290 9.25546360 2.54322060 3.49630590 8.77665820 4.22692620 4.63417950 8.33375540 2.93990145 5.08806090 11.70434740 1.49758110 2.99716020 11.69784720 4.35610140 11.16346410 11.19986080 3.94141485 10.63746870 11.97750720 6.20588625 14.06722590 8.46643580 6.08581485 13.40677710 9.15313720 3.84059280 10.15853190 7.47355760 6.55045875 12.28734780 7.77182400 7.74293220 9.27899610 9.54213060 8.27104095 10.70732880 9.82159000 9.09599235 14.68866360 11.39535520 4.69693065 14.14453170 11.54974340 6.27037440 19.37376420 12.79213820 8.51063625 20.52435570 12.38984380 7.22830890 18.60985230 12.49541860 4.72497495 16.61488770 11.41650740 8.53488555 15.97442610 10.85776000 6.97419540 16.17321090 12.60415080 7.27665330 17.97520350 16.51289300 6.97175640 18.05958180 15.61494340 8.50661400 17.03513910 15.02192380 7.18550055 19.53762480 15.02709680 4.51497555 20.86422480 16.02363260 7.64708115 19.56701880 8.33227080 5.19264045 20.39747790 8.02515280 7.46590215 16.02093810 5.76531140 6.07871700 17.02851210 7.26173140 4.39244760 16.00332720 8.30865780 8.60733495 16.60599660 5.93225020 8.68699095 18.37405950 8.66956220 10.03918245 18.98787630 7.11656220 10.01348340 19.06211850 5.37159860 4.36163850 18.60923220 4.39379360 5.64350040 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2385 Maximum index for augmentation-charges 1430 (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) : 0.1449427E+04 (-0.4420098E+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 = 14402.13460237 -Hartree energ DENC = -19920.02586166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93621974 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01001142 eigenvalues EBANDS = -1102.47795070 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.42697335 eV energy without entropy = 1449.41696193 energy(sigma->0) = 1449.42363621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224257E+04 (-0.1149458E+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 = 14402.13460237 -Hartree energ DENC = -19920.02586166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93621974 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05500034 eigenvalues EBANDS = -2326.77970459 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 225.17020838 eV energy without entropy = 225.11520804 energy(sigma->0) = 225.15187493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5875954E+03 (-0.5842936E+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 = 14402.13460237 -Hartree energ DENC = -19920.02586166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93621974 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02191552 eigenvalues EBANDS = -2914.34201958 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.42519142 eV energy without entropy = -362.44710695 energy(sigma->0) = -362.43249660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7088712E+02 (-0.7062679E+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 = 14402.13460237 -Hartree energ DENC = -19920.02586166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93621974 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03924787 eigenvalues EBANDS = -2985.24647677 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.31231627 eV energy without entropy = -433.35156414 energy(sigma->0) = -433.32539889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1586870E+01 (-0.1584438E+01) number of electron 184.0000080 magnetization augmentation part 8.2839979 magnetization Broyden mixing: rms(total) = 0.42603E+01 rms(broyden)= 0.42578E+01 rms(prec ) = 0.44201E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.13460237 -Hartree energ DENC = -19920.02586166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93621974 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03949422 eigenvalues EBANDS = -2986.83359295 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.89918610 eV energy without entropy = -434.93868032 energy(sigma->0) = -434.91235084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4587304E+02 (-0.1475984E+02) number of electron 184.0000065 magnetization augmentation part 6.3911254 magnetization Broyden mixing: rms(total) = 0.20797E+01 rms(broyden)= 0.20790E+01 rms(prec ) = 0.21181E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1513 1.1513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.13460237 -Hartree energ DENC = -20348.36986286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.21524992 PAW double counting = 10123.29661987 -9977.80360413 entropy T*S EENTRO = 0.04848483 eigenvalues EBANDS = -2532.78933835 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.02614276 eV energy without entropy = -389.07462759 energy(sigma->0) = -389.04230437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3449052E+01 (-0.1354039E+01) number of electron 184.0000064 magnetization augmentation part 6.0991981 magnetization Broyden mixing: rms(total) = 0.10400E+01 rms(broyden)= 0.10397E+01 rms(prec ) = 0.10652E+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 = 14402.13460237 -Hartree energ DENC = -20491.32956957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.41091052 PAW double counting = 15019.52916471 -14874.75809659 entropy T*S EENTRO = 0.02853911 eigenvalues EBANDS = -2393.83434718 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.57709104 eV energy without entropy = -385.60563015 energy(sigma->0) = -385.58660408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1459997E+01 (-0.2294328E+00) number of electron 184.0000064 magnetization augmentation part 6.1954999 magnetization Broyden mixing: rms(total) = 0.43598E+00 rms(broyden)= 0.43590E+00 rms(prec ) = 0.45528E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4710 2.2675 1.0728 1.0728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.13460237 -Hartree energ DENC = -20564.65464282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.37622520 PAW double counting = 17231.75816222 -17087.19685582 entropy T*S EENTRO = 0.03460800 eigenvalues EBANDS = -2322.81089923 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.11709449 eV energy without entropy = -384.15170250 energy(sigma->0) = -384.12863049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5422914E+00 (-0.1636240E+00) number of electron 184.0000063 magnetization augmentation part 6.1683601 magnetization Broyden mixing: rms(total) = 0.12953E+00 rms(broyden)= 0.12939E+00 rms(prec ) = 0.14780E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3178 2.2897 1.1067 0.9374 0.9374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.13460237 -Hartree energ DENC = -20647.08462438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.54138112 PAW double counting = 18920.04734525 -18775.79313408 entropy T*S EENTRO = 0.01785216 eigenvalues EBANDS = -2243.67993111 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57480307 eV energy without entropy = -383.59265523 energy(sigma->0) = -383.58075379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7987319E-01 (-0.1640876E-01) number of electron 184.0000063 magnetization augmentation part 6.1590407 magnetization Broyden mixing: rms(total) = 0.91012E-01 rms(broyden)= 0.90967E-01 rms(prec ) = 0.10773E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2866 2.2830 1.1951 0.9670 0.9940 0.9940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.13460237 -Hartree energ DENC = -20664.64168301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.00231265 PAW double counting = 18989.07914656 -18844.79622933 entropy T*S EENTRO = 0.03572209 eigenvalues EBANDS = -2226.55050682 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49492989 eV energy without entropy = -383.53065198 energy(sigma->0) = -383.50683725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3351582E-01 (-0.9171673E-02) number of electron 184.0000064 magnetization augmentation part 6.1577915 magnetization Broyden mixing: rms(total) = 0.74238E-01 rms(broyden)= 0.74080E-01 rms(prec ) = 0.89199E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2332 2.2194 1.5233 1.0335 1.0335 0.7946 0.7946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.13460237 -Hartree energ DENC = -20679.42362867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.28189083 PAW double counting = 19002.42704915 -18858.09471476 entropy T*S EENTRO = 0.04465192 eigenvalues EBANDS = -2212.07297049 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46141406 eV energy without entropy = -383.50606599 energy(sigma->0) = -383.47629804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1319674E-01 (-0.1474375E-01) number of electron 184.0000063 magnetization augmentation part 6.1524364 magnetization Broyden mixing: rms(total) = 0.53984E-01 rms(broyden)= 0.53807E-01 rms(prec ) = 0.68550E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2589 2.1411 2.1411 1.1252 1.1252 0.8644 0.7074 0.7074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.13460237 -Hartree energ DENC = -20690.95608104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.49686673 PAW double counting = 18993.86602490 -18849.50326826 entropy T*S EENTRO = 0.04156966 eigenvalues EBANDS = -2200.76963727 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44821732 eV energy without entropy = -383.48978698 energy(sigma->0) = -383.46207387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2078749E-01 (-0.1400278E-02) number of electron 184.0000064 magnetization augmentation part 6.1517420 magnetization Broyden mixing: rms(total) = 0.22303E-01 rms(broyden)= 0.22277E-01 rms(prec ) = 0.36183E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3553 2.7846 2.5801 1.1062 1.1062 1.0319 0.8232 0.7052 0.7052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.13460237 -Hartree energ DENC = -20709.24937133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.78938260 PAW double counting = 18980.94935429 -18836.53811419 entropy T*S EENTRO = 0.04435925 eigenvalues EBANDS = -2182.79934842 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42742983 eV energy without entropy = -383.47178908 energy(sigma->0) = -383.44221624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1828426E-02 (-0.2111424E-02) number of electron 184.0000064 magnetization augmentation part 6.1505013 magnetization Broyden mixing: rms(total) = 0.48607E-01 rms(broyden)= 0.48483E-01 rms(prec ) = 0.54847E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2587 2.9659 2.5636 1.0696 1.0696 0.8883 0.8883 0.8801 0.5016 0.5016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.13460237 -Hartree energ DENC = -20729.78074502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09174223 PAW double counting = 18959.92404549 -18815.47453541 entropy T*S EENTRO = 0.04714772 eigenvalues EBANDS = -2162.60956437 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42560140 eV energy without entropy = -383.47274912 energy(sigma->0) = -383.44131731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8970635E-04 (-0.7613292E-03) number of electron 184.0000064 magnetization augmentation part 6.1501664 magnetization Broyden mixing: rms(total) = 0.26549E-01 rms(broyden)= 0.26488E-01 rms(prec ) = 0.32489E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2365 3.2250 2.5150 0.9851 0.9851 1.0234 1.0790 1.0790 0.5591 0.5591 0.3552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.13460237 -Hartree energ DENC = -20733.22744474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12016495 PAW double counting = 18948.51612993 -18804.06159119 entropy T*S EENTRO = 0.04728409 eigenvalues EBANDS = -2159.19654211 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42569111 eV energy without entropy = -383.47297520 energy(sigma->0) = -383.44145247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6917410E-02 (-0.4844241E-03) number of electron 184.0000063 magnetization augmentation part 6.1481261 magnetization Broyden mixing: rms(total) = 0.21432E-01 rms(broyden)= 0.21294E-01 rms(prec ) = 0.25991E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2338 3.5495 2.4878 1.0292 1.0292 1.1189 1.1189 1.0421 0.7211 0.5706 0.5706 0.3342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.13460237 -Hartree energ DENC = -20740.05716694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18311128 PAW double counting = 18936.59989056 -18792.14156281 entropy T*S EENTRO = 0.04832406 eigenvalues EBANDS = -2152.44151264 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43260852 eV energy without entropy = -383.48093258 energy(sigma->0) = -383.44871654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6016183E-02 (-0.2715300E-03) number of electron 184.0000064 magnetization augmentation part 6.1476257 magnetization Broyden mixing: rms(total) = 0.14003E-01 rms(broyden)= 0.13989E-01 rms(prec ) = 0.17697E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2884 3.9774 2.4990 1.8198 1.2269 0.9762 0.9762 0.9222 0.8284 0.8284 0.5461 0.5461 0.3143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.13460237 -Hartree energ DENC = -20745.92111141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22743367 PAW double counting = 18927.52377258 -18783.06207027 entropy T*S EENTRO = 0.04988048 eigenvalues EBANDS = -2146.63283771 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43862470 eV energy without entropy = -383.48850518 energy(sigma->0) = -383.45525153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9510682E-02 (-0.7423722E-03) number of electron 184.0000063 magnetization augmentation part 6.1468423 magnetization Broyden mixing: rms(total) = 0.31688E-01 rms(broyden)= 0.31640E-01 rms(prec ) = 0.35183E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3402 4.5732 2.5685 2.2503 1.0113 1.0113 1.0764 1.0764 1.0729 0.5854 0.5854 0.6582 0.6582 0.2946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.13460237 -Hartree energ DENC = -20751.33130796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25253067 PAW double counting = 18920.78756699 -18776.32670267 entropy T*S EENTRO = 0.05147263 eigenvalues EBANDS = -2141.25800299 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44813538 eV energy without entropy = -383.49960801 energy(sigma->0) = -383.46529293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.6034611E-02 (-0.4643099E-03) number of electron 184.0000063 magnetization augmentation part 6.1470931 magnetization Broyden mixing: rms(total) = 0.19308E-01 rms(broyden)= 0.19273E-01 rms(prec ) = 0.21170E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3058 4.9285 2.6351 2.3559 1.1605 1.0356 1.0356 0.8915 0.8915 0.7573 0.6552 0.6552 0.4885 0.4885 0.3025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.13460237 -Hartree energ DENC = -20754.57424690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26014571 PAW double counting = 18920.06540106 -18775.60322451 entropy T*S EENTRO = 0.04977411 eigenvalues EBANDS = -2138.02832743 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45416999 eV energy without entropy = -383.50394411 energy(sigma->0) = -383.47076137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1059481E-02 (-0.8914101E-04) number of electron 184.0000063 magnetization augmentation part 6.1474156 magnetization Broyden mixing: rms(total) = 0.16067E-01 rms(broyden)= 0.16062E-01 rms(prec ) = 0.17868E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3024 5.2887 2.7158 2.3739 1.2100 1.0662 1.0662 0.9066 0.9066 0.7194 0.7194 0.5551 0.5551 0.6391 0.5152 0.2986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.13460237 -Hartree energ DENC = -20755.46587293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26474389 PAW double counting = 18919.41465996 -18774.95235868 entropy T*S EENTRO = 0.05046636 eigenvalues EBANDS = -2137.14317604 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45522948 eV energy without entropy = -383.50569584 energy(sigma->0) = -383.47205160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3930927E-02 (-0.7335408E-04) number of electron 184.0000063 magnetization augmentation part 6.1475596 magnetization Broyden mixing: rms(total) = 0.53181E-02 rms(broyden)= 0.52714E-02 rms(prec ) = 0.63504E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3767 5.9150 2.9015 2.4235 1.2960 1.2792 1.2792 0.8974 0.8974 0.7388 0.7388 0.8790 0.5517 0.5517 0.7423 0.6362 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.13460237 -Hartree energ DENC = -20756.62732410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26436950 PAW double counting = 18922.07985555 -18777.61691765 entropy T*S EENTRO = 0.05042015 eigenvalues EBANDS = -2135.98587183 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45916040 eV energy without entropy = -383.50958056 energy(sigma->0) = -383.47596712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.6954919E-02 (-0.5816422E-04) number of electron 184.0000063 magnetization augmentation part 6.1476175 magnetization Broyden mixing: rms(total) = 0.47979E-02 rms(broyden)= 0.47625E-02 rms(prec ) = 0.54294E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4051 6.3148 3.0398 2.3451 1.7502 1.2518 1.2518 0.9451 0.9451 0.9250 0.9250 0.7116 0.7116 0.6747 0.6747 0.5609 0.5609 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.13460237 -Hartree energ DENC = -20757.99532312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26022762 PAW double counting = 18927.83111148 -18783.36722123 entropy T*S EENTRO = 0.05037294 eigenvalues EBANDS = -2134.62159097 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46611532 eV energy without entropy = -383.51648826 energy(sigma->0) = -383.48290630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3789694E-02 (-0.1861789E-04) number of electron 184.0000064 magnetization augmentation part 6.1477377 magnetization Broyden mixing: rms(total) = 0.50206E-02 rms(broyden)= 0.50166E-02 rms(prec ) = 0.56015E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4661 6.7927 3.4245 2.2366 2.2366 1.4099 1.1186 1.1186 1.0872 1.0872 0.8918 0.8918 0.7147 0.7147 0.5538 0.5538 0.6289 0.6289 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.13460237 -Hartree energ DENC = -20758.58154525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25453447 PAW double counting = 18928.87667890 -18784.41193177 entropy T*S EENTRO = 0.05036374 eigenvalues EBANDS = -2134.03431307 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46990502 eV energy without entropy = -383.52026876 energy(sigma->0) = -383.48669293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3171050E-02 (-0.1757229E-04) number of electron 184.0000064 magnetization augmentation part 6.1476083 magnetization Broyden mixing: rms(total) = 0.35900E-02 rms(broyden)= 0.35897E-02 rms(prec ) = 0.40103E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5175 7.4699 3.8583 2.4189 2.4189 1.3674 1.3674 1.0132 1.0132 1.0123 1.0123 0.8559 0.8559 0.7281 0.7281 0.5560 0.5560 0.6510 0.6510 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.13460237 -Hartree energ DENC = -20759.05170301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25119474 PAW double counting = 18930.18960332 -18785.72486411 entropy T*S EENTRO = 0.05034275 eigenvalues EBANDS = -2133.56395771 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47307607 eV energy without entropy = -383.52341881 energy(sigma->0) = -383.48985698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1134887E-02 (-0.6025582E-05) number of electron 184.0000063 magnetization augmentation part 6.1474470 magnetization Broyden mixing: rms(total) = 0.12855E-02 rms(broyden)= 0.12660E-02 rms(prec ) = 0.14712E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5270 7.5082 4.0606 2.4719 2.4719 1.4705 1.4705 1.1558 1.1558 1.0387 1.0387 0.8812 0.8812 0.7243 0.7243 0.5560 0.5560 0.7843 0.6455 0.6455 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.13460237 -Hartree energ DENC = -20759.24613497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24982756 PAW double counting = 18930.06243080 -18785.59762944 entropy T*S EENTRO = 0.05028950 eigenvalues EBANDS = -2133.36930237 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47421095 eV energy without entropy = -383.52450045 energy(sigma->0) = -383.49097412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.7237792E-03 (-0.4603074E-05) number of electron 184.0000063 magnetization augmentation part 6.1473827 magnetization Broyden mixing: rms(total) = 0.12418E-02 rms(broyden)= 0.12354E-02 rms(prec ) = 0.13713E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5387 7.7927 4.2767 2.4871 2.4871 1.6840 1.6840 1.1719 1.1719 1.0191 1.0191 0.8796 0.8796 0.7270 0.7270 0.7963 0.7963 0.5562 0.5562 0.6507 0.6507 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.13460237 -Hartree energ DENC = -20759.27732536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24898474 PAW double counting = 18929.82047198 -18785.35578833 entropy T*S EENTRO = 0.05037571 eigenvalues EBANDS = -2133.33796143 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47493473 eV energy without entropy = -383.52531044 energy(sigma->0) = -383.49172664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.3845381E-03 (-0.1293548E-05) number of electron 184.0000063 magnetization augmentation part 6.1473776 magnetization Broyden mixing: rms(total) = 0.96583E-03 rms(broyden)= 0.96516E-03 rms(prec ) = 0.10685E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5829 8.0191 4.6848 2.6752 2.6752 1.7262 1.4937 1.4937 1.1357 1.1357 1.1275 1.1275 0.8678 0.8678 0.7256 0.7256 0.8188 0.8188 0.5561 0.5561 0.6472 0.6472 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.13460237 -Hartree energ DENC = -20759.34189522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24834550 PAW double counting = 18929.73058892 -18785.26585033 entropy T*S EENTRO = 0.05036069 eigenvalues EBANDS = -2133.27317679 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47531927 eV energy without entropy = -383.52567997 energy(sigma->0) = -383.49210617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2898789E-03 (-0.1213089E-05) number of electron 184.0000063 magnetization augmentation part 6.1474084 magnetization Broyden mixing: rms(total) = 0.49303E-03 rms(broyden)= 0.49171E-03 rms(prec ) = 0.55584E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6112 8.2850 5.2023 2.9295 2.5647 1.8641 1.5498 1.5498 1.1551 1.1551 1.0214 1.0214 1.0361 1.0361 0.8831 0.8831 0.7251 0.7251 0.5561 0.5561 0.7549 0.6522 0.6522 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.13460237 -Hartree energ DENC = -20759.38237672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24811193 PAW double counting = 18929.47191256 -18785.00708565 entropy T*S EENTRO = 0.05037420 eigenvalues EBANDS = -2133.23285344 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47560915 eV energy without entropy = -383.52598335 energy(sigma->0) = -383.49240055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1335017E-03 (-0.4401854E-06) number of electron 184.0000063 magnetization augmentation part 6.1473991 magnetization Broyden mixing: rms(total) = 0.36632E-03 rms(broyden)= 0.36566E-03 rms(prec ) = 0.41090E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6267 8.3902 5.5186 3.1278 2.5813 2.1415 1.3359 1.3359 1.4751 1.4751 0.7262 0.7262 0.8649 0.8649 1.0789 1.0789 0.5560 0.5560 0.9336 0.9336 0.9309 0.8129 0.6486 0.6486 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.13460237 -Hartree energ DENC = -20759.40386991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24791966 PAW double counting = 18929.44501645 -18784.98028521 entropy T*S EENTRO = 0.05036074 eigenvalues EBANDS = -2133.21119234 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47574265 eV energy without entropy = -383.52610339 energy(sigma->0) = -383.49252956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6197496E-04 (-0.2463607E-06) number of electron 184.0000063 magnetization augmentation part 6.1473914 magnetization Broyden mixing: rms(total) = 0.14791E-03 rms(broyden)= 0.14688E-03 rms(prec ) = 0.17899E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6357 8.4275 5.7582 3.0326 2.5712 2.1592 1.8176 1.5058 1.5058 1.1953 1.1953 1.1281 1.1281 0.7258 0.7258 0.8729 0.8729 0.9869 0.9161 0.9161 0.5560 0.5560 0.7422 0.6488 0.6488 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.13460237 -Hartree energ DENC = -20759.41797385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24793716 PAW double counting = 18929.36294662 -18784.89827362 entropy T*S EENTRO = 0.05034683 eigenvalues EBANDS = -2133.19709573 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47580463 eV energy without entropy = -383.52615146 energy(sigma->0) = -383.49258690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4078717E-04 (-0.1982746E-06) number of electron 184.0000063 magnetization augmentation part 6.1474000 magnetization Broyden mixing: rms(total) = 0.28466E-03 rms(broyden)= 0.28396E-03 rms(prec ) = 0.30932E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6484 8.4968 5.8766 3.1662 2.8374 2.4312 1.7101 1.7101 1.2429 1.2429 1.2626 1.1818 1.1818 1.1641 0.8705 0.8705 0.7260 0.7260 0.9559 0.8943 0.8943 0.5560 0.5560 0.7053 0.6494 0.6494 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.13460237 -Hartree energ DENC = -20759.42928561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24786725 PAW double counting = 18929.38725470 -18784.92259857 entropy T*S EENTRO = 0.05032943 eigenvalues EBANDS = -2133.18572057 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47584541 eV energy without entropy = -383.52617484 energy(sigma->0) = -383.49262189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3120840E-04 (-0.1216803E-06) number of electron 184.0000063 magnetization augmentation part 6.1473990 magnetization Broyden mixing: rms(total) = 0.16460E-03 rms(broyden)= 0.16421E-03 rms(prec ) = 0.17929E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6793 8.7436 6.1406 3.7776 2.6026 2.4943 1.7708 1.7708 1.3114 1.3114 1.3500 1.3500 1.3206 0.7258 0.7258 0.8753 0.8753 1.0176 1.0176 0.9200 0.9200 0.5560 0.5560 0.8784 0.7304 0.6499 0.6499 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.13460237 -Hartree energ DENC = -20759.44029686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24798846 PAW double counting = 18929.33454555 -18784.86988769 entropy T*S EENTRO = 0.05033913 eigenvalues EBANDS = -2133.17487318 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47587662 eV energy without entropy = -383.52621576 energy(sigma->0) = -383.49265633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1237219E-04 (-0.8926020E-07) number of electron 184.0000063 magnetization augmentation part 6.1474067 magnetization Broyden mixing: rms(total) = 0.81071E-04 rms(broyden)= 0.80509E-04 rms(prec ) = 0.89876E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6731 8.7974 6.4317 4.0435 2.6158 2.6158 1.7333 1.7333 1.5247 1.1463 1.1463 1.2187 1.2187 1.1970 0.7258 0.7258 0.8721 0.8721 1.0301 1.0301 0.5560 0.5560 0.9298 0.9298 0.7984 0.7984 0.6496 0.6496 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.13460237 -Hartree energ DENC = -20759.44344094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24795686 PAW double counting = 18929.32215749 -18784.85747194 entropy T*S EENTRO = 0.05035207 eigenvalues EBANDS = -2133.17175050 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47588899 eV energy without entropy = -383.52624107 energy(sigma->0) = -383.49267302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5304104E-05 (-0.3729717E-07) number of electron 184.0000063 magnetization augmentation part 6.1474067 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.13460237 -Hartree energ DENC = -20759.44471001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24796672 PAW double counting = 18929.35734045 -18784.89265377 entropy T*S EENTRO = 0.05035028 eigenvalues EBANDS = -2133.17049593 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47589430 eV energy without entropy = -383.52624458 energy(sigma->0) = -383.49267773 -------------------------------------------------------------------------------------------------------- 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 -57.5802 2 -57.4204 3 -57.9644 4 -57.6533 5 -57.5616 6 -58.0321 7 -93.0621 8 -93.5178 9 -93.0469 10 -92.7827 11 -92.7674 12 -93.1797 13 -93.5845 14 -93.1354 15 -92.8185 16 -92.7877 17 -79.3656 18 -79.7083 19 -80.4293 20 -80.2418 21 -79.5277 22 -79.8203 23 -80.5084 24 -80.3004 25 -71.9720 26 -72.2202 27 -72.2332 28 -71.9353 29 -72.1509 30 -72.3271 31 -41.6981 32 -41.6027 33 -43.4069 34 -41.2164 35 -41.1721 36 -41.2770 37 -41.7616 38 -41.7990 39 -41.7312 40 -44.7489 41 -44.6835 42 -39.7440 43 -39.7277 44 -39.7037 45 -39.7513 46 -39.7188 47 -39.7997 48 -42.9181 49 -42.9308 50 -42.8873 51 -42.9517 52 -41.7780 53 -41.6924 54 -43.5589 55 -41.4000 56 -41.3453 57 -41.4786 58 -41.8288 59 -41.8547 60 -41.8025 61 -44.8300 62 -44.7494 63 -39.9139 64 -39.8475 65 -39.8380 66 -39.8261 67 -39.7315 68 -39.7919 69 -42.9077 70 -42.9147 71 -43.0349 72 -43.0477 E-fermi : -5.1804 XC(G=0): -1.0314 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0711 2.00000 2 -25.0030 2.00000 3 -24.5227 2.00000 4 -24.4465 2.00000 5 -24.1709 2.00000 6 -24.0584 2.00000 7 -23.6620 2.00000 8 -23.5272 2.00000 9 -20.5130 2.00000 10 -20.5124 2.00000 11 -20.3310 2.00000 12 -20.3198 2.00000 13 -19.5444 2.00000 14 -19.5307 2.00000 15 -17.3089 2.00000 16 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0.031 -0.006 -3.072 1.329 -0.077 -0.160 0.036 -0.008 -0.018 0.004 0.102 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.037 0.036 -0.004 0.001 1.600 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.018 -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 4990.30731 3986.12211 5425.69240 644.30505 -455.90271 1346.87528 Hartree 6968.32514 6119.25644 7671.85512 545.66095 -384.43875 1298.09060 E(xc) -723.84459 -724.14242 -723.93554 0.26626 -0.29972 -0.07338 Local -13949.90058-12094.49525-15065.15408 -1182.41789 818.80542 -2647.04925 n-local -65.30899 -62.84758 -64.64444 -0.03751 -0.18144 -1.27838 augment 10.94328 10.19531 10.07507 -0.35571 1.45609 -0.05241 Kinetic 2746.26795 2742.14558 2722.14746 -6.99848 20.60432 3.95876 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.4477367 -11.0030524 -11.2012636 0.4226770 0.0432060 0.4712322 in kB -1.8599030 -1.9587601 -1.9940456 0.0752448 0.0076915 0.0838886 external PRESSURE = -1.9375696 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 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0.220E-12 0.497E-12 -.213E-13 -.385E+02 0.582E+02 0.316E+02 -.134E-02 0.564E-02 -.353E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.31079 10.55520 4.77417 -0.006817 0.000884 -0.011841 7.86837 7.95051 4.04318 0.002426 -0.006057 0.002748 3.96287 9.13059 3.29416 0.001323 0.002322 -0.002948 19.50268 12.76441 7.41481 0.022272 0.003596 0.008418 16.61717 11.61029 7.45310 0.012451 0.025968 -0.009427 17.99770 15.50459 7.41242 0.001567 -0.008812 -0.001706 7.92724 9.81397 4.14665 -0.002666 -0.001342 0.003636 4.90972 10.72442 3.55972 0.002699 0.001798 0.004200 10.66966 10.80062 5.28898 0.010879 0.002086 0.003860 13.33768 9.50631 5.29106 -0.009722 0.005603 -0.037192 11.10133 8.45596 7.15633 0.004298 0.007262 -0.001784 18.32123 11.48738 6.70268 -0.010351 0.017261 -0.004159 19.42607 14.49627 6.74129 0.007466 -0.006395 -0.008327 19.22206 8.43223 6.64423 0.000547 0.002450 -0.006860 17.27406 6.40563 5.58636 -0.001970 -0.009217 -0.012010 17.12053 7.32183 8.51311 -0.008030 -0.005064 -0.033427 8.30359 10.47166 2.67727 -0.006988 -0.006629 -0.011513 9.12539 10.22219 5.21084 -0.003698 0.005481 -0.001243 5.64363 11.24194 2.14526 -0.011343 0.009353 -0.011951 3.84936 11.94574 3.96635 -0.015609 -0.003185 0.009601 18.23342 11.65300 5.05707 -0.012160 -0.001517 0.033208 18.90824 9.99106 7.06164 0.025352 -0.010864 0.007274 19.30096 14.27791 5.08418 0.006324 0.001922 0.009122 20.85323 15.32457 6.97684 0.003529 -0.002317 -0.020162 11.70992 9.54005 5.91400 -0.001387 0.008675 -0.018071 10.22705 9.21257 8.43682 0.013070 -0.004530 0.003592 13.97695 11.11032 5.36776 -0.037392 -0.025274 -0.023782 17.86056 7.38973 6.91388 -0.004813 0.010225 0.031468 18.17655 7.69722 9.81572 0.024142 0.021149 0.026918 18.32408 5.15070 5.02565 -0.014276 0.000636 0.016428 5.96160 9.98313 5.65100 0.001887 0.002085 0.002145 6.54630 11.57210 5.13609 0.001834 -0.002739 -0.002966 7.53942 10.87962 2.21790 0.005123 -0.008097 0.003380 7.71323 7.49000 5.03041 -0.003650 -0.001770 -0.000798 8.82004 7.56987 3.64163 -0.006064 -0.002929 0.002261 7.06517 7.61006 3.37198 -0.000555 -0.003476 0.000923 3.16762 9.25546 2.54322 -0.000765 0.000507 -0.000298 3.49631 8.77666 4.22693 -0.002604 0.000756 0.002619 4.63418 8.33376 2.93990 -0.003360 -0.003336 0.000454 5.08806 11.70435 1.49758 0.005195 -0.005034 0.010480 2.99716 11.69785 4.35610 0.013092 -0.003034 -0.003792 11.16346 11.19986 3.94141 -0.007202 0.000288 0.004684 10.63747 11.97751 6.20589 -0.003968 -0.008739 -0.003569 14.06723 8.46644 6.08581 -0.001628 0.018870 -0.015261 13.40678 9.15314 3.84059 -0.020880 -0.024048 0.012435 10.15853 7.47356 6.55046 -0.010005 -0.012160 0.001329 12.28735 7.77182 7.74293 -0.002750 -0.000658 0.002281 9.27900 9.54213 8.27104 -0.010717 0.001750 -0.000495 10.70733 9.82159 9.09599 -0.010358 -0.003153 -0.005073 14.68866 11.39536 4.69693 -0.008534 -0.004357 -0.002752 14.14453 11.54974 6.27037 -0.042996 0.022217 -0.038427 19.37376 12.79214 8.51064 0.019225 0.007594 -0.003597 20.52436 12.38984 7.22831 0.029035 0.017588 0.005883 18.60985 12.49542 4.72497 -0.007878 -0.001305 0.004607 16.61489 11.41651 8.53489 0.034740 0.013636 0.036724 15.97443 10.85776 6.97420 0.000280 -0.014719 0.040414 16.17321 12.60415 7.27665 0.018492 -0.044920 0.019613 17.97520 16.51289 6.97176 -0.000101 0.010762 -0.004536 18.05958 15.61494 8.50661 0.004324 0.001781 -0.002574 17.03514 15.02192 7.18550 -0.000137 0.001350 -0.001887 19.53762 15.02710 4.51498 0.002825 0.003039 -0.007197 20.86422 16.02363 7.64708 0.001199 0.024468 0.020407 19.56702 8.33227 5.19264 0.004579 -0.000634 0.001540 20.39748 8.02515 7.46590 0.005972 -0.006664 0.006291 16.02094 5.76531 6.07872 0.000748 0.002712 0.001028 17.02851 7.26173 4.39245 -0.000202 0.006143 -0.004711 16.00333 8.30866 8.60733 0.005375 -0.010692 0.001475 16.60600 5.93225 8.68699 0.004975 -0.001088 -0.000768 18.37406 8.66956 10.03918 -0.006752 -0.009610 -0.004658 18.98788 7.11656 10.01348 -0.001682 -0.002525 -0.000626 19.06212 5.37160 4.36164 0.007664 0.001153 -0.011008 18.60923 4.39379 5.64350 -0.004898 0.003516 -0.010049 ----------------------------------------------------------------------------------- total drift: -0.000042 -0.010610 -0.007765 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4758942986 eV energy without entropy= -383.5262445799 energy(sigma->0) = -383.49267773 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.494 0.013 2.179 5 0.673 1.507 0.017 2.197 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.318 1.948 9 0.677 0.961 0.266 1.904 10 0.679 0.984 0.238 1.900 11 0.679 0.981 0.235 1.896 12 0.666 0.962 0.336 1.964 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.914 15 0.679 0.981 0.236 1.896 16 0.679 0.979 0.236 1.895 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 4.199 21 1.244 2.948 0.010 4.202 22 1.234 2.978 0.005 4.217 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.974 2.194 0.006 3.174 26 0.964 2.234 0.014 3.212 27 0.965 2.233 0.014 3.212 28 0.975 2.194 0.006 3.175 29 0.961 2.241 0.014 3.217 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 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 0.165 50 0.160 0.004 0.000 0.164 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 0.161 54 0.148 0.006 0.000 0.154 55 0.162 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 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 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 0.152 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 33.10 55.78 3.03 91.91 total amount of memory used by VASP MPI-rank0 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 731.544 User time (sec): 658.124 System time (sec): 73.420 Elapsed time (sec): 734.084 Maximum memory used (kb): 1304548. Average memory used (kb): N/A Minor page faults: 395881 Major page faults: 0 Voluntary context switches: 12676