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 04:25:53 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.216 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.268 0.397 0.278- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.138 0.456 0.228- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.646 0.640 0.486- 52 1.10 53 1.10 13 1.86 12 1.87 5 0.550 0.582 0.492- 56 1.10 57 1.10 55 1.10 12 1.86 6 0.594 0.776 0.485- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.270 0.490 0.285- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.449 0.474 0.359- 45 1.50 44 1.51 27 1.73 25 1.74 11 0.375 0.422 0.486- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.606 0.576 0.439- 22 1.65 21 1.66 5 1.86 4 1.87 13 0.642 0.726 0.440- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.635 0.422 0.434- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.570 0.321 0.364- 65 1.49 66 1.49 30 1.73 28 1.75 16 0.565 0.367 0.559- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.282 0.522 0.187- 33 0.98 7 1.65 18 0.309 0.510 0.356- 9 1.65 7 1.65 19 0.194 0.561 0.152- 40 0.97 8 1.68 20 0.134 0.596 0.273- 41 0.97 8 1.67 21 0.602 0.584 0.330- 54 0.98 12 1.66 22 0.625 0.500 0.462- 14 1.64 12 1.65 23 0.638 0.715 0.330- 61 0.97 13 1.68 24 0.690 0.767 0.456- 62 0.97 13 1.66 25 0.395 0.476 0.403- 10 1.74 9 1.75 11 1.76 26 0.346 0.460 0.572- 49 1.02 48 1.02 11 1.73 27 0.468 0.556 0.361- 51 1.02 50 1.02 10 1.73 28 0.590 0.370 0.452- 14 1.74 15 1.75 16 1.76 29 0.601 0.386 0.645- 70 1.02 69 1.02 16 1.72 30 0.605 0.258 0.326- 72 1.02 71 1.02 15 1.73 31 0.204 0.498 0.386- 1 1.10 32 0.224 0.578 0.351- 1 1.10 33 0.257 0.543 0.157- 17 0.98 34 0.263 0.373 0.344- 2 1.10 35 0.299 0.377 0.252- 2 1.10 36 0.241 0.380 0.234- 2 1.10 37 0.111 0.462 0.178- 3 1.10 38 0.122 0.438 0.291- 3 1.10 39 0.160 0.416 0.205- 3 1.10 40 0.175 0.584 0.109- 19 0.97 41 0.105 0.584 0.299- 20 0.97 42 0.377 0.559 0.271- 9 1.49 43 0.360 0.598 0.423- 9 1.49 44 0.474 0.424 0.414- 10 1.51 45 0.452 0.455 0.263- 10 1.50 46 0.344 0.372 0.446- 11 1.49 47 0.415 0.388 0.525- 11 1.49 48 0.315 0.476 0.560- 26 1.02 49 0.362 0.490 0.615- 26 1.02 50 0.494 0.568 0.320- 27 1.02 51 0.472 0.577 0.422- 27 1.02 52 0.641 0.641 0.558- 4 1.10 53 0.680 0.621 0.473- 4 1.10 54 0.615 0.626 0.306- 21 0.98 55 0.550 0.573 0.565- 5 1.10 56 0.531 0.542 0.460- 5 1.10 57 0.535 0.630 0.478- 5 1.10 58 0.594 0.827 0.456- 6 1.10 59 0.597 0.782 0.558- 6 1.10 60 0.562 0.752 0.470- 6 1.10 61 0.646 0.752 0.292- 23 0.97 62 0.690 0.802 0.501- 24 0.97 63 0.647 0.418 0.337- 14 1.50 64 0.675 0.402 0.489- 14 1.49 65 0.529 0.289 0.397- 15 1.49 66 0.562 0.364 0.284- 15 1.49 67 0.528 0.416 0.566- 16 1.49 68 0.548 0.298 0.570- 16 1.49 69 0.607 0.435 0.661- 29 1.02 70 0.628 0.357 0.659- 29 1.02 71 0.630 0.270 0.282- 30 1.02 72 0.615 0.221 0.367- 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) 0.215778550 0.526741000 0.327009490 0.267754290 0.396512680 0.278423910 0.137523030 0.455511220 0.228288650 0.645741160 0.639677280 0.485583530 0.550435840 0.582001490 0.492077430 0.594487640 0.776138520 0.485320760 0.269635350 0.489690870 0.285139590 0.169083040 0.535214370 0.246121670 0.360958540 0.539128090 0.361213430 0.449114450 0.474078670 0.359082670 0.375304020 0.421598830 0.486181370 0.606416140 0.575841130 0.439377980 0.642262120 0.726027770 0.440478120 0.635363760 0.422384760 0.434105860 0.570392450 0.321155290 0.363714710 0.565188640 0.367090790 0.558748000 0.282231690 0.522498910 0.187151920 0.309455550 0.510372800 0.356214540 0.193565980 0.561317610 0.151938190 0.133652630 0.596180890 0.273277740 0.601921300 0.583896870 0.329696100 0.625294890 0.500411730 0.461806970 0.638064100 0.714806740 0.330096760 0.689736880 0.767474060 0.456240790 0.395314850 0.475591900 0.402712450 0.346260740 0.459606860 0.571592530 0.467738090 0.555930260 0.360805320 0.589906770 0.370435200 0.452287200 0.600597190 0.385874300 0.645372900 0.605316920 0.258393550 0.326108190 0.204154020 0.498174670 0.385514800 0.223632290 0.577593780 0.351101060 0.256774350 0.542970060 0.156637350 0.262562550 0.373487140 0.344234100 0.299461130 0.377479090 0.251615880 0.240963310 0.379545340 0.233667580 0.110982200 0.461761340 0.178282100 0.121965650 0.437859650 0.290516500 0.159865590 0.415605870 0.204722020 0.175021310 0.584219770 0.108677940 0.105301030 0.583770220 0.299290280 0.377441680 0.558972160 0.271365570 0.360074250 0.597919890 0.422632040 0.474344070 0.423510530 0.413638050 0.451888630 0.454603370 0.262878720 0.343912120 0.372413320 0.445710590 0.415036440 0.387606650 0.525052090 0.314670360 0.476193320 0.560245020 0.362291160 0.490201220 0.615325770 0.493941500 0.567765750 0.320038160 0.471762360 0.577383710 0.421893040 0.640546020 0.640600920 0.558378850 0.679822550 0.621082800 0.473351460 0.614657570 0.625560020 0.306387480 0.550416140 0.573428480 0.564633670 0.530925430 0.541914610 0.460473600 0.534581380 0.630464450 0.477957740 0.593745370 0.826584850 0.455966210 0.596581980 0.781718890 0.558248190 0.562368720 0.752097880 0.470255750 0.645822150 0.752314460 0.292102820 0.690017270 0.802349240 0.501114650 0.646780830 0.417576600 0.337249580 0.674572640 0.402233690 0.488954830 0.528619610 0.289228110 0.396631040 0.562221880 0.364149130 0.284124340 0.528093590 0.416424830 0.565568440 0.548049450 0.297624440 0.570457690 0.606930410 0.434529560 0.660695460 0.627546710 0.356670900 0.658853270 0.629958620 0.269532600 0.281963430 0.614876930 0.220595260 0.367232080 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) 0.21577855 0.52674100 0.32700949 0.26775429 0.39651268 0.27842391 0.13752303 0.45551122 0.22828865 0.64574116 0.63967728 0.48558353 0.55043584 0.58200149 0.49207743 0.59448764 0.77613852 0.48532076 0.26963535 0.48969087 0.28513959 0.16908304 0.53521437 0.24612167 0.36095854 0.53912809 0.36121343 0.44911445 0.47407867 0.35908267 0.37530402 0.42159883 0.48618137 0.60641614 0.57584113 0.43937798 0.64226212 0.72602777 0.44047812 0.63536376 0.42238476 0.43410586 0.57039245 0.32115529 0.36371471 0.56518864 0.36709079 0.55874800 0.28223169 0.52249891 0.18715192 0.30945555 0.51037280 0.35621454 0.19356598 0.56131761 0.15193819 0.13365263 0.59618089 0.27327774 0.60192130 0.58389687 0.32969610 0.62529489 0.50041173 0.46180697 0.63806410 0.71480674 0.33009676 0.68973688 0.76747406 0.45624079 0.39531485 0.47559190 0.40271245 0.34626074 0.45960686 0.57159253 0.46773809 0.55593026 0.36080532 0.58990677 0.37043520 0.45228720 0.60059719 0.38587430 0.64537290 0.60531692 0.25839355 0.32610819 0.20415402 0.49817467 0.38551480 0.22363229 0.57759378 0.35110106 0.25677435 0.54297006 0.15663735 0.26256255 0.37348714 0.34423410 0.29946113 0.37747909 0.25161588 0.24096331 0.37954534 0.23366758 0.11098220 0.46176134 0.17828210 0.12196565 0.43785965 0.29051650 0.15986559 0.41560587 0.20472202 0.17502131 0.58421977 0.10867794 0.10530103 0.58377022 0.29929028 0.37744168 0.55897216 0.27136557 0.36007425 0.59791989 0.42263204 0.47434407 0.42351053 0.41363805 0.45188863 0.45460337 0.26287872 0.34391212 0.37241332 0.44571059 0.41503644 0.38760665 0.52505209 0.31467036 0.47619332 0.56024502 0.36229116 0.49020122 0.61532577 0.49394150 0.56776575 0.32003816 0.47176236 0.57738371 0.42189304 0.64054602 0.64060092 0.55837885 0.67982255 0.62108280 0.47335146 0.61465757 0.62556002 0.30638748 0.55041614 0.57342848 0.56463367 0.53092543 0.54191461 0.46047360 0.53458138 0.63046445 0.47795774 0.59374537 0.82658485 0.45596621 0.59658198 0.78171889 0.55824819 0.56236872 0.75209788 0.47025575 0.64582215 0.75231446 0.29210282 0.69001727 0.80234924 0.50111465 0.64678083 0.41757660 0.33724958 0.67457264 0.40223369 0.48895483 0.52861961 0.28922811 0.39663104 0.56222188 0.36414913 0.28412434 0.52809359 0.41642483 0.56556844 0.54804945 0.29762444 0.57045769 0.60693041 0.43452956 0.66069546 0.62754671 0.35667090 0.65885327 0.62995862 0.26953260 0.28196343 0.61487693 0.22059526 0.36723208 position of ions in cartesian coordinates (Angst): 6.47335650 10.53482000 4.90514235 8.03262870 7.93025360 4.17635865 4.12569090 9.11022440 3.42432975 19.37223480 12.79354560 7.28375295 16.51307520 11.64002980 7.38116145 17.83462920 15.52277040 7.27981140 8.08906050 9.79381740 4.27709385 5.07249120 10.70428740 3.69182505 10.82875620 10.78256180 5.41820145 13.47343350 9.48157340 5.38624005 11.25912060 8.43197660 7.29272055 18.19248420 11.51682260 6.59066970 19.26786360 14.52055540 6.60717180 19.06091280 8.44769520 6.51158790 17.11177350 6.42310580 5.45572065 16.95565920 7.34181580 8.38122000 8.46695070 10.44997820 2.80727880 9.28366650 10.20745600 5.34321810 5.80697940 11.22635220 2.27907285 4.00957890 11.92361780 4.09916610 18.05763900 11.67793740 4.94544150 18.75884670 10.00823460 6.92710455 19.14192300 14.29613480 4.95145140 20.69210640 15.34948120 6.84361185 11.85944550 9.51183800 6.04068675 10.38782220 9.19213720 8.57388795 14.03214270 11.11860520 5.41207980 17.69720310 7.40870400 6.78430800 18.01791570 7.71748600 9.68059350 18.15950760 5.16787100 4.89162285 6.12462060 9.96349340 5.78272200 6.70896870 11.55187560 5.26651590 7.70323050 10.85940120 2.34956025 7.87687650 7.46974280 5.16351150 8.98383390 7.54958180 3.77423820 7.22889930 7.59090680 3.50501370 3.32946600 9.23522680 2.67423150 3.65896950 8.75719300 4.35774750 4.79596770 8.31211740 3.07083030 5.25063930 11.68439540 1.63016910 3.15903090 11.67540440 4.48935420 11.32325040 11.17944320 4.07048355 10.80222750 11.95839780 6.33948060 14.23032210 8.47021060 6.20457075 13.55665890 9.09206740 3.94318080 10.31736360 7.44826640 6.68565885 12.45109320 7.75213300 7.87578135 9.44011080 9.52386640 8.40367530 10.86873480 9.80402440 9.22988655 14.81824500 11.35531500 4.80057240 14.15287080 11.54767420 6.32839560 19.21638060 12.81201840 8.37568275 20.39467650 12.42165600 7.10027190 18.43972710 12.51120040 4.59581220 16.51248420 11.46856960 8.46950505 15.92776290 10.83829220 6.90710400 16.03744140 12.60928900 7.16936610 17.81236110 16.53169700 6.83949315 17.89745940 15.63437780 8.37372285 16.87106160 15.04195760 7.05383625 19.37466450 15.04628920 4.38154230 20.70051810 16.04698480 7.51671975 19.40342490 8.35153200 5.05874370 20.23717920 8.04467380 7.33432245 15.85858830 5.78456220 5.94946560 16.86665640 7.28298260 4.26186510 15.84280770 8.32849660 8.48352660 16.44148350 5.95248880 8.55686535 18.20791230 8.69059120 9.91043190 18.82640130 7.13341800 9.88279905 18.89875860 5.39065200 4.22945145 18.44630790 4.41190520 5.50848120 -------------------------------------------------------------------------------------------------------- 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 563016. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7984. 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 2391 Maximum index for augmentation-charges 1426 (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) : 0.1449809E+04 (-0.4421896E+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 = 14837.75933570 -Hartree energ DENC = -20355.09872273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.12609868 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00564473 eigenvalues EBANDS = -1102.83355455 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.80875402 eV energy without entropy = 1449.80310928 energy(sigma->0) = 1449.80687244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1218524E+04 (-0.1142587E+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 = 14837.75933570 -Hartree energ DENC = -20355.09872273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.12609868 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05659617 eigenvalues EBANDS = -2321.40841695 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.28484305 eV energy without entropy = 231.22824688 energy(sigma->0) = 231.26597766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5964005E+03 (-0.5931108E+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 = 14837.75933570 -Hartree energ DENC = -20355.09872273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.12609868 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02602414 eigenvalues EBANDS = -2917.77839147 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.11570350 eV energy without entropy = -365.14172764 energy(sigma->0) = -365.12437821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6804820E+02 (-0.6780728E+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 = 14837.75933570 -Hartree energ DENC = -20355.09872273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.12609868 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03962351 eigenvalues EBANDS = -2985.84019030 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.16390295 eV energy without entropy = -433.20352646 energy(sigma->0) = -433.17711079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1511538E+01 (-0.1508722E+01) number of electron 183.9999940 magnetization augmentation part 8.2830122 magnetization Broyden mixing: rms(total) = 0.42611E+01 rms(broyden)= 0.42586E+01 rms(prec ) = 0.44208E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14837.75933570 -Hartree energ DENC = -20355.09872273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.12609868 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04002886 eigenvalues EBANDS = -2987.35213354 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.67544084 eV energy without entropy = -434.71546970 energy(sigma->0) = -434.68878380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4577351E+02 (-0.1482654E+02) number of electron 183.9999948 magnetization augmentation part 6.3847663 magnetization Broyden mixing: rms(total) = 0.20797E+01 rms(broyden)= 0.20789E+01 rms(prec ) = 0.21178E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1499 1.1499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14837.75933570 -Hartree energ DENC = -20783.09941174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.37124877 PAW double counting = 10125.35556557 -9979.86278768 entropy T*S EENTRO = 0.04058484 eigenvalues EBANDS = -2533.70817535 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.90193429 eV energy without entropy = -388.94251913 energy(sigma->0) = -388.91546257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3426014E+01 (-0.1317554E+01) number of electron 183.9999950 magnetization augmentation part 6.0969789 magnetization Broyden mixing: rms(total) = 0.10387E+01 rms(broyden)= 0.10384E+01 rms(prec ) = 0.10637E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2890 1.2890 1.2890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14837.75933570 -Hartree energ DENC = -20925.22906944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.50992662 PAW double counting = 15017.26262692 -14872.48382200 entropy T*S EENTRO = 0.01802259 eigenvalues EBANDS = -2395.55464629 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.47592030 eV energy without entropy = -385.49394289 energy(sigma->0) = -385.48192783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1478281E+01 (-0.1807724E+00) number of electron 183.9999950 magnetization augmentation part 6.1898531 magnetization Broyden mixing: rms(total) = 0.42797E+00 rms(broyden)= 0.42792E+00 rms(prec ) = 0.44744E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4715 2.2713 1.0716 1.0716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14837.75933570 -Hartree energ DENC = -20999.37159392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.50469401 PAW double counting = 17254.60250148 -17110.03934676 entropy T*S EENTRO = 0.05126635 eigenvalues EBANDS = -2323.74620147 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.99763902 eV energy without entropy = -384.04890537 energy(sigma->0) = -384.01472780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5308146E+00 (-0.1186562E+00) number of electron 183.9999950 magnetization augmentation part 6.1662918 magnetization Broyden mixing: rms(total) = 0.10532E+00 rms(broyden)= 0.10520E+00 rms(prec ) = 0.12517E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3264 2.3218 1.0546 1.0546 0.8744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14837.75933570 -Hartree energ DENC = -21083.02153242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.61646833 PAW double counting = 18925.56750627 -18781.30467778 entropy T*S EENTRO = 0.03157479 eigenvalues EBANDS = -2243.35720494 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46682446 eV energy without entropy = -383.49839925 energy(sigma->0) = -383.47734939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6589423E-01 (-0.1122802E-01) number of electron 183.9999950 magnetization augmentation part 6.1539383 magnetization Broyden mixing: rms(total) = 0.87028E-01 rms(broyden)= 0.86981E-01 rms(prec ) = 0.10435E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2723 2.2921 1.2091 0.9409 0.9597 0.9597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14837.75933570 -Hartree energ DENC = -21102.56859743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.17746480 PAW double counting = 19018.51575701 -18874.23290183 entropy T*S EENTRO = 0.04363384 eigenvalues EBANDS = -2224.33732791 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40093023 eV energy without entropy = -383.44456407 energy(sigma->0) = -383.41547484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3353281E-01 (-0.1438181E-01) number of electron 183.9999950 magnetization augmentation part 6.1517632 magnetization Broyden mixing: rms(total) = 0.79308E-01 rms(broyden)= 0.79152E-01 rms(prec ) = 0.93626E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2148 2.1612 1.6788 1.0899 1.0899 0.7400 0.5292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14837.75933570 -Hartree energ DENC = -21115.33180423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.37817122 PAW double counting = 19009.96383797 -18865.62779934 entropy T*S EENTRO = 0.05179777 eigenvalues EBANDS = -2211.80264211 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36739742 eV energy without entropy = -383.41919519 energy(sigma->0) = -383.38466335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2122797E-01 (-0.5916905E-02) number of electron 183.9999950 magnetization augmentation part 6.1511185 magnetization Broyden mixing: rms(total) = 0.74816E-01 rms(broyden)= 0.74727E-01 rms(prec ) = 0.87870E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1686 2.0706 2.0706 1.0704 1.0704 0.7218 0.7218 0.4545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14837.75933570 -Hartree energ DENC = -21129.03046079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.59361824 PAW double counting = 18990.38398973 -18845.99946888 entropy T*S EENTRO = 0.05214434 eigenvalues EBANDS = -2198.34703339 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34616945 eV energy without entropy = -383.39831379 energy(sigma->0) = -383.36355090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.8487683E-02 (-0.1306374E-01) number of electron 183.9999950 magnetization augmentation part 6.1511457 magnetization Broyden mixing: rms(total) = 0.53552E-01 rms(broyden)= 0.53246E-01 rms(prec ) = 0.67085E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1804 2.3830 2.3830 1.1044 1.1044 0.8540 0.5900 0.5120 0.5120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14837.75933570 -Hartree energ DENC = -21138.01393646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.75099190 PAW double counting = 18987.98683249 -18843.58706831 entropy T*S EENTRO = 0.05524686 eigenvalues EBANDS = -2189.53078954 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33768177 eV energy without entropy = -383.39292863 energy(sigma->0) = -383.35609739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.8241556E-02 (-0.2236366E-02) number of electron 183.9999950 magnetization augmentation part 6.1471263 magnetization Broyden mixing: rms(total) = 0.58819E-01 rms(broyden)= 0.58615E-01 rms(prec ) = 0.68827E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1329 2.5300 2.5300 1.1173 1.1173 0.9442 0.6286 0.6286 0.4526 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14837.75933570 -Hartree energ DENC = -21152.37522566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.98915462 PAW double counting = 18986.81997880 -18842.39185944 entropy T*S EENTRO = 0.04895148 eigenvalues EBANDS = -2175.42148131 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32944021 eV energy without entropy = -383.37839170 energy(sigma->0) = -383.34575737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1151071E-02 (-0.1026763E-02) number of electron 183.9999950 magnetization augmentation part 6.1459455 magnetization Broyden mixing: rms(total) = 0.62674E-01 rms(broyden)= 0.62575E-01 rms(prec ) = 0.71899E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1492 2.8454 2.6430 1.1251 1.1251 0.9634 0.8344 0.8344 0.4349 0.3430 0.3430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14837.75933570 -Hartree energ DENC = -21158.95297737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07940862 PAW double counting = 18980.04421398 -18835.60293534 entropy T*S EENTRO = 0.05227738 eigenvalues EBANDS = -2168.94931770 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32828914 eV energy without entropy = -383.38056652 energy(sigma->0) = -383.34571493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1702242E-03 (-0.4555258E-02) number of electron 183.9999950 magnetization augmentation part 6.1460739 magnetization Broyden mixing: rms(total) = 0.21475E-01 rms(broyden)= 0.21211E-01 rms(prec ) = 0.27072E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1791 3.3162 2.5338 1.1495 1.1495 1.0806 0.9884 0.9884 0.5591 0.5591 0.3227 0.3227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14837.75933570 -Hartree energ DENC = -21169.78412702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20129293 PAW double counting = 18959.18273281 -18814.72672954 entropy T*S EENTRO = 0.05073554 eigenvalues EBANDS = -2158.25306494 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32811892 eV energy without entropy = -383.37885446 energy(sigma->0) = -383.34503076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8945839E-02 (-0.5178086E-03) number of electron 183.9999950 magnetization augmentation part 6.1444425 magnetization Broyden mixing: rms(total) = 0.13355E-01 rms(broyden)= 0.13276E-01 rms(prec ) = 0.17702E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2506 3.7706 2.5083 1.7077 0.9747 0.9747 1.2600 1.0503 1.0503 0.5344 0.5344 0.3210 0.3210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14837.75933570 -Hartree energ DENC = -21178.10644765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27580175 PAW double counting = 18944.98015279 -18800.51825678 entropy T*S EENTRO = 0.05072216 eigenvalues EBANDS = -2150.02007833 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33706476 eV energy without entropy = -383.38778692 energy(sigma->0) = -383.35397214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1286357E-01 (-0.2785132E-03) number of electron 183.9999950 magnetization augmentation part 6.1445859 magnetization Broyden mixing: rms(total) = 0.82652E-02 rms(broyden)= 0.82605E-02 rms(prec ) = 0.10761E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4005 5.1800 2.5481 2.5481 0.9622 0.9622 1.2143 1.0939 1.0939 0.8730 0.5442 0.5442 0.3210 0.3210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14837.75933570 -Hartree energ DENC = -21186.63202619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32551479 PAW double counting = 18932.44000077 -18787.97543520 entropy T*S EENTRO = 0.05058363 eigenvalues EBANDS = -2141.55960742 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34992832 eV energy without entropy = -383.40051195 energy(sigma->0) = -383.36678953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9596068E-02 (-0.1898729E-03) number of electron 183.9999950 magnetization augmentation part 6.1445783 magnetization Broyden mixing: rms(total) = 0.58176E-02 rms(broyden)= 0.58130E-02 rms(prec ) = 0.70121E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4055 5.5859 2.5305 2.5305 1.2108 1.2108 0.9738 0.9738 1.0260 0.9568 0.9568 0.5398 0.5398 0.3210 0.3210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14837.75933570 -Hartree energ DENC = -21192.41058327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35157533 PAW double counting = 18928.48040666 -18784.01410094 entropy T*S EENTRO = 0.05085915 eigenvalues EBANDS = -2135.81872262 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35952439 eV energy without entropy = -383.41038354 energy(sigma->0) = -383.37647744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5275580E-02 (-0.4485921E-04) number of electron 183.9999950 magnetization augmentation part 6.1447017 magnetization Broyden mixing: rms(total) = 0.44193E-02 rms(broyden)= 0.44156E-02 rms(prec ) = 0.52968E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3975 5.6969 2.5837 2.5837 1.3437 1.3437 1.0725 1.0376 1.0376 0.9159 0.9159 0.7102 0.5394 0.5394 0.3210 0.3210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14837.75933570 -Hartree energ DENC = -21193.55396370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35026613 PAW double counting = 18931.50113399 -18787.03358858 entropy T*S EENTRO = 0.05092534 eigenvalues EBANDS = -2134.68061444 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36479997 eV energy without entropy = -383.41572531 energy(sigma->0) = -383.38177508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4854724E-02 (-0.2293818E-04) number of electron 183.9999950 magnetization augmentation part 6.1444229 magnetization Broyden mixing: rms(total) = 0.51428E-02 rms(broyden)= 0.51404E-02 rms(prec ) = 0.59613E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4905 6.4147 3.0986 2.3789 1.9632 1.3379 1.3379 0.9995 0.9995 0.9389 0.9389 0.8588 0.8588 0.5400 0.5400 0.3210 0.3210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14837.75933570 -Hartree energ DENC = -21194.21631909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34636556 PAW double counting = 18938.47730864 -18794.01050308 entropy T*S EENTRO = 0.05100835 eigenvalues EBANDS = -2134.01855637 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36965469 eV energy without entropy = -383.42066304 energy(sigma->0) = -383.38665748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5340799E-02 (-0.5352892E-04) number of electron 183.9999950 magnetization augmentation part 6.1443264 magnetization Broyden mixing: rms(total) = 0.31812E-02 rms(broyden)= 0.31553E-02 rms(prec ) = 0.36494E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5467 7.0920 3.4981 2.4111 2.4111 1.1843 1.1843 1.1495 1.1495 0.9370 0.9370 1.0443 0.7863 0.7863 0.5405 0.5405 0.3210 0.3210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14837.75933570 -Hartree energ DENC = -21195.10444072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33568057 PAW double counting = 18942.81639223 -18798.34867498 entropy T*S EENTRO = 0.05076537 eigenvalues EBANDS = -2133.12575926 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37499549 eV energy without entropy = -383.42576086 energy(sigma->0) = -383.39191728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2050352E-02 (-0.1258755E-04) number of electron 183.9999950 magnetization augmentation part 6.1442224 magnetization Broyden mixing: rms(total) = 0.34116E-02 rms(broyden)= 0.34102E-02 rms(prec ) = 0.37649E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5446 7.3615 3.7028 2.3943 2.3943 1.3594 1.3594 0.9840 0.9840 0.9749 0.9749 1.0121 1.0121 0.8849 0.6823 0.5401 0.5401 0.3210 0.3210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14837.75933570 -Hartree energ DENC = -21195.46509654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33394512 PAW double counting = 18943.78951767 -18799.32156007 entropy T*S EENTRO = 0.05081697 eigenvalues EBANDS = -2132.76571029 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37704585 eV energy without entropy = -383.42786281 energy(sigma->0) = -383.39398483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9555698E-03 (-0.1042970E-04) number of electron 183.9999950 magnetization augmentation part 6.1442870 magnetization Broyden mixing: rms(total) = 0.17048E-02 rms(broyden)= 0.16892E-02 rms(prec ) = 0.19740E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5475 7.5755 3.8910 2.4702 2.4702 1.3989 1.3989 0.9599 0.9599 0.9391 0.9391 1.0505 1.0091 1.0091 0.8042 0.8042 0.5403 0.5403 0.3210 0.3210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14837.75933570 -Hartree energ DENC = -21195.58319897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33239917 PAW double counting = 18942.93543609 -18798.46771781 entropy T*S EENTRO = 0.05094796 eigenvalues EBANDS = -2132.64690915 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37800142 eV energy without entropy = -383.42894938 energy(sigma->0) = -383.39498407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.6850790E-03 (-0.2426678E-05) number of electron 183.9999950 magnetization augmentation part 6.1442170 magnetization Broyden mixing: rms(total) = 0.56314E-03 rms(broyden)= 0.56031E-03 rms(prec ) = 0.73269E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6030 7.9588 4.4165 2.5250 2.5250 1.6428 1.3868 1.3868 1.1408 1.1408 0.9684 0.9684 0.8904 0.8904 0.8577 0.8577 0.7804 0.5402 0.5402 0.3210 0.3210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14837.75933570 -Hartree energ DENC = -21195.64603986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33152063 PAW double counting = 18942.48677963 -18798.01915052 entropy T*S EENTRO = 0.05086486 eigenvalues EBANDS = -2132.58370252 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37868649 eV energy without entropy = -383.42955135 energy(sigma->0) = -383.39564145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.6984384E-03 (-0.3535364E-05) number of electron 183.9999950 magnetization augmentation part 6.1442313 magnetization Broyden mixing: rms(total) = 0.65843E-03 rms(broyden)= 0.65678E-03 rms(prec ) = 0.74686E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6381 8.2269 4.8868 2.6058 2.6058 2.0549 1.4373 1.4373 1.1188 1.1188 0.9371 0.9371 0.9404 0.9404 0.9460 0.8638 0.8638 0.7572 0.5402 0.5402 0.3210 0.3210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14837.75933570 -Hartree energ DENC = -21195.71178914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33066723 PAW double counting = 18941.66929856 -18797.20186039 entropy T*S EENTRO = 0.05082377 eigenvalues EBANDS = -2132.51756625 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37938493 eV energy without entropy = -383.43020870 energy(sigma->0) = -383.39632619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2366789E-03 (-0.6314926E-06) number of electron 183.9999950 magnetization augmentation part 6.1442253 magnetization Broyden mixing: rms(total) = 0.43801E-03 rms(broyden)= 0.43765E-03 rms(prec ) = 0.48990E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6373 8.3659 5.0571 2.6892 2.6892 2.1512 1.4898 1.2336 1.2336 0.9921 0.9921 1.0934 1.0934 0.9339 0.9339 0.3210 0.3210 0.5402 0.5402 0.9042 0.9042 0.7700 0.7700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14837.75933570 -Hartree energ DENC = -21195.72609248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33036034 PAW double counting = 18941.47961718 -18797.01217588 entropy T*S EENTRO = 0.05082593 eigenvalues EBANDS = -2132.50319799 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37962161 eV energy without entropy = -383.43044754 energy(sigma->0) = -383.39656359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1032310E-03 (-0.3733409E-06) number of electron 183.9999950 magnetization augmentation part 6.1442360 magnetization Broyden mixing: rms(total) = 0.35961E-03 rms(broyden)= 0.35954E-03 rms(prec ) = 0.40152E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6615 8.4512 5.4054 2.8352 2.6224 2.0505 2.0505 1.2920 1.2920 0.9771 0.9771 1.2103 0.9541 0.9541 1.0374 1.0374 0.3210 0.3210 0.5402 0.5402 0.8400 0.8400 0.8961 0.7688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14837.75933570 -Hartree energ DENC = -21195.73636704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33014596 PAW double counting = 18941.19953349 -18796.73202988 entropy T*S EENTRO = 0.05083504 eigenvalues EBANDS = -2132.49288371 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37972484 eV energy without entropy = -383.43055988 energy(sigma->0) = -383.39666986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.7612601E-04 (-0.2597487E-06) number of electron 183.9999950 magnetization augmentation part 6.1442378 magnetization Broyden mixing: rms(total) = 0.23598E-03 rms(broyden)= 0.23505E-03 rms(prec ) = 0.27485E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6872 8.5875 5.7207 2.9115 2.5052 2.3046 2.3046 1.3455 1.3455 1.2369 1.2369 0.9852 0.9852 0.9540 0.9540 0.3210 0.3210 0.5402 0.5402 0.9204 0.9204 0.9970 0.8810 0.8810 0.7932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14837.75933570 -Hartree energ DENC = -21195.74132109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33001650 PAW double counting = 18941.13272422 -18796.66518391 entropy T*S EENTRO = 0.05082689 eigenvalues EBANDS = -2132.48790487 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37980097 eV energy without entropy = -383.43062786 energy(sigma->0) = -383.39674326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.5107967E-04 (-0.1953039E-06) number of electron 183.9999950 magnetization augmentation part 6.1442505 magnetization Broyden mixing: rms(total) = 0.12934E-03 rms(broyden)= 0.12909E-03 rms(prec ) = 0.15141E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7055 8.6082 6.1104 3.3940 2.3602 2.3602 2.2290 1.7295 1.2877 1.2877 0.9787 0.9787 0.3210 0.3210 1.2702 0.5402 0.5402 0.9544 0.9544 1.0876 1.0876 0.8729 0.8729 0.8513 0.8513 0.7892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14837.75933570 -Hartree energ DENC = -21195.74800269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32993474 PAW double counting = 18941.29057965 -18796.82304329 entropy T*S EENTRO = 0.05083693 eigenvalues EBANDS = -2132.48119869 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37985205 eV energy without entropy = -383.43068898 energy(sigma->0) = -383.39679769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2662414E-04 (-0.1083457E-06) number of electron 183.9999950 magnetization augmentation part 6.1442442 magnetization Broyden mixing: rms(total) = 0.80929E-04 rms(broyden)= 0.80577E-04 rms(prec ) = 0.92851E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7304 8.6995 6.3297 3.7446 2.4959 2.3622 2.0936 2.0936 1.3240 1.3240 1.3312 1.2056 1.2056 0.9821 0.9821 0.9374 0.9374 0.3210 0.3210 0.5402 0.5402 0.9288 0.9288 0.8821 0.8821 0.7985 0.7985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14837.75933570 -Hartree energ DENC = -21195.75747545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33013541 PAW double counting = 18941.35809161 -18796.89057616 entropy T*S EENTRO = 0.05084313 eigenvalues EBANDS = -2132.47193852 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37987867 eV energy without entropy = -383.43072180 energy(sigma->0) = -383.39682638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1476506E-04 (-0.6303789E-07) number of electron 183.9999950 magnetization augmentation part 6.1442411 magnetization Broyden mixing: rms(total) = 0.12390E-03 rms(broyden)= 0.12371E-03 rms(prec ) = 0.13671E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7590 8.7483 6.6251 4.1676 2.4960 2.4960 2.3183 2.3183 1.3152 1.3152 0.9796 0.9796 1.3516 1.2421 1.2421 0.3210 0.3210 0.9511 0.9511 0.5402 0.5402 0.8720 0.8720 0.9693 0.9693 0.9638 0.8131 0.8131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14837.75933570 -Hartree energ DENC = -21195.76387429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33019342 PAW double counting = 18941.33192927 -18796.86442194 entropy T*S EENTRO = 0.05084564 eigenvalues EBANDS = -2132.46560682 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37989344 eV energy without entropy = -383.43073908 energy(sigma->0) = -383.39684198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.8785188E-05 (-0.3578296E-07) number of electron 183.9999950 magnetization augmentation part 6.1442411 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14837.75933570 -Hartree energ DENC = -21195.76724864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33020791 PAW double counting = 18941.32822021 -18796.86071050 entropy T*S EENTRO = 0.05084474 eigenvalues EBANDS = -2132.46225724 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37990222 eV energy without entropy = -383.43074696 energy(sigma->0) = -383.39685047 -------------------------------------------------------------------------------------------------------- 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 -57.5669 2 -57.4102 3 -57.9561 4 -57.6554 5 -57.5464 6 -58.0511 7 -93.0444 8 -93.5062 9 -93.0156 10 -92.7616 11 -92.7667 12 -93.1679 13 -93.5953 14 -93.1341 15 -92.8176 16 -92.7811 17 -79.3521 18 -79.6761 19 -80.4174 20 -80.2291 21 -79.5589 22 -79.8220 23 -80.5199 24 -80.3070 25 -71.9528 26 -72.2231 27 -72.1975 28 -71.9365 29 -72.1574 30 -72.3159 31 -41.6870 32 -41.5922 33 -43.4006 34 -41.2062 35 -41.1632 36 -41.2662 37 -41.7515 38 -41.7872 39 -41.7217 40 -44.7459 41 -44.6848 42 -39.7022 43 -39.7133 44 -39.6822 45 -39.7299 46 -39.7087 47 -39.7910 48 -42.9056 49 -42.9321 50 -42.8069 51 -42.9184 52 -41.8079 53 -41.7112 54 -43.5808 55 -41.3984 56 -41.3743 57 -41.5202 58 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-5.8584 2.00002 89 -5.4026 2.06686 90 -5.3839 2.05493 91 -5.3420 1.98761 92 -5.3111 1.89057 93 -0.8371 -0.00000 94 -0.7522 -0.00000 95 -0.3845 -0.00000 96 -0.2936 -0.00000 97 -0.1935 -0.00000 98 -0.1101 -0.00000 99 -0.0347 -0.00000 100 0.0048 -0.00000 101 0.1585 0.00000 102 0.2559 0.00000 103 0.2741 0.00000 104 0.3431 0.00000 105 0.3898 0.00000 106 0.4095 0.00000 107 0.5234 0.00000 108 0.5517 0.00000 109 0.5702 0.00000 110 0.6206 0.00000 111 0.6574 0.00000 112 0.6773 0.00000 113 0.6915 0.00000 114 0.7117 0.00000 115 0.7600 0.00000 116 0.7935 0.00000 117 0.8102 0.00000 118 0.8264 0.00000 119 0.8494 0.00000 120 0.8702 0.00000 121 0.9146 0.00000 122 0.9239 0.00000 123 0.9568 0.00000 124 1.0591 0.00000 125 1.0801 0.00000 126 1.0833 0.00000 127 1.1029 0.00000 128 1.1345 0.00000 129 1.1646 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.535 17.997 0.002 0.004 -0.002 -0.006 -0.013 0.005 0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005 0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002 -0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.433 -0.004 -0.006 8.444 -0.003 0.005 -18.659 0.005 -0.009 -0.010 -0.013 -0.003 8.440 -0.002 0.005 -18.650 0.003 0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.637 total augmentation occupancy for first ion, spin component: 1 7.247 -3.070 0.101 0.202 -0.040 0.015 0.031 -0.006 -3.070 1.328 -0.076 -0.159 0.038 -0.008 -0.017 0.004 0.101 -0.076 1.591 -0.000 -0.005 0.137 -0.003 0.005 0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.040 0.038 -0.005 0.001 1.601 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -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 4900.07833 4304.21863 5633.44961 674.97640 -463.50864 1288.14807 Hartree 6867.81797 6435.74353 7892.20135 581.71922 -394.85781 1244.29828 E(xc) -723.85107 -724.22412 -724.00013 0.23004 -0.29775 -0.05908 Local -13758.03393-12729.35107-15494.50733 -1250.78328 837.51935 -2535.64390 n-local -65.34011 -62.27265 -64.32418 -0.23999 0.08640 -1.65429 augment 10.89815 10.16423 10.05029 -0.32857 1.41873 -0.01268 Kinetic 2746.64863 2742.03315 2722.77339 -4.67025 19.75014 6.13689 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.0192815 -10.9255456 -11.5942637 0.9035771 0.1104076 1.2133089 in kB -1.6056098 -1.9449624 -2.0640074 0.1608545 0.0196547 0.2159929 external PRESSURE = -1.8715265 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.101E+03 -.310E+02 -.107E+03 -.100E+03 0.296E+02 0.103E+03 -.119E+01 0.137E+01 0.327E+01 0.150E-03 -.305E-04 0.102E-03 0.601E+02 0.183E+03 0.277E+02 -.597E+02 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-.293E+02 -.575E+02 -.562E+02 0.306E+02 0.643E+02 0.579E+02 -.127E+01 -.685E+01 -.170E+01 0.307E-04 0.255E-03 0.707E-04 -.767E+02 0.578E+02 -.455E+02 0.824E+02 -.619E+02 0.470E+02 -.564E+01 0.415E+01 -.151E+01 0.190E-03 -.112E-03 0.658E-04 -.711E+02 0.120E+02 0.650E+02 0.763E+02 -.104E+02 -.698E+02 -.516E+01 -.154E+01 0.477E+01 0.193E-03 0.636E-04 -.182E-03 -.359E+02 0.838E+02 -.327E+02 0.378E+02 -.892E+02 0.371E+02 -.196E+01 0.540E+01 -.431E+01 0.685E-04 -.201E-03 0.144E-03 ----------------------------------------------------------------------------------------------- 0.365E+02 -.561E+02 -.321E+02 -.142E-13 0.711E-13 0.114E-12 -.365E+02 0.561E+02 0.321E+02 -.210E-02 0.326E-02 -.142E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.47336 10.53482 4.90514 -0.022512 0.004904 -0.009852 8.03263 7.93025 4.17636 -0.005489 -0.002242 -0.002847 4.12569 9.11022 3.42433 -0.005514 -0.000331 -0.002462 19.37223 12.79355 7.28375 0.015415 -0.062600 -0.008271 16.51308 11.64003 7.38116 0.076470 -0.130854 0.050546 17.83463 15.52277 7.27981 0.017474 -0.004194 -0.009318 8.08906 9.79382 4.27709 0.013659 0.015077 0.019907 5.07249 10.70429 3.69183 -0.016139 0.009780 -0.011883 10.82876 10.78256 5.41820 0.018605 -0.002647 -0.005180 13.47343 9.48157 5.38624 -0.050775 -0.087496 -0.022214 11.25912 8.43198 7.29272 0.026668 0.027672 -0.057212 18.19248 11.51682 6.59067 -0.017826 -0.018415 -0.029170 19.26786 14.52056 6.60717 0.017505 -0.038663 0.008374 19.06091 8.44770 6.51159 0.025265 -0.001117 -0.006741 17.11177 6.42311 5.45572 -0.009544 0.017177 -0.023764 16.95566 7.34182 8.38122 0.048536 -0.023842 0.027712 8.46695 10.44998 2.80728 -0.000907 -0.020385 0.001617 9.28367 10.20746 5.34322 -0.039135 0.011740 -0.003651 5.80698 11.22635 2.27907 0.007877 -0.008918 0.023474 4.00958 11.92362 4.09917 0.039569 0.001336 -0.014985 18.05764 11.67794 4.94544 -0.009312 0.014807 0.051626 18.75885 10.00823 6.92710 0.051559 0.042655 0.025906 19.14192 14.29613 4.95145 0.014784 0.024778 -0.009300 20.69211 15.34948 6.84361 0.027234 0.094552 0.009935 11.85945 9.51184 6.04069 -0.027740 -0.006937 -0.025978 10.38782 9.19214 8.57389 -0.018510 -0.000063 -0.031367 14.03214 11.11861 5.41208 0.053264 -0.118521 -0.119197 17.69720 7.40870 6.78431 0.011112 0.012729 -0.010303 18.01792 7.71749 9.68059 0.011506 0.017468 0.019177 18.15951 5.16787 4.89162 -0.017232 0.033468 0.002267 6.12462 9.96349 5.78272 0.003362 0.000849 -0.000681 6.70897 11.55188 5.26652 0.005355 -0.004420 -0.004138 7.70323 10.85940 2.34956 -0.009290 0.003411 -0.012653 7.87688 7.46974 5.16351 -0.000751 0.001438 -0.001247 8.98383 7.54958 3.77424 -0.000200 -0.003687 0.002161 7.22890 7.59091 3.50501 0.001612 -0.009572 0.002356 3.32947 9.23523 2.67423 0.005050 0.001196 0.000466 3.65897 8.75719 4.35775 0.001723 0.003156 -0.004149 4.79597 8.31212 3.07083 -0.003633 0.000546 -0.001545 5.25064 11.68440 1.63017 -0.017078 0.014015 -0.016327 3.15903 11.67540 4.48935 -0.038074 -0.020156 0.020219 11.32325 11.17944 4.07048 -0.040695 -0.004996 0.009829 10.80223 11.95840 6.33948 0.000314 -0.028308 -0.019643 14.23032 8.47021 6.20457 -0.008975 0.102462 -0.080404 13.55666 9.09207 3.94318 -0.059652 -0.047094 0.051754 10.31736 7.44827 6.68566 -0.009484 -0.013118 0.030211 12.45109 7.75213 7.87578 -0.025028 0.007980 -0.002464 9.44011 9.52387 8.40368 0.029105 -0.007753 0.012812 10.86873 9.80402 9.22989 -0.007353 -0.003409 -0.006196 14.81824 11.35531 4.80057 -0.115596 0.062022 0.103896 14.15287 11.54767 6.32840 -0.004733 0.092379 -0.112061 19.21638 12.81202 8.37568 0.101162 0.035470 0.022557 20.39468 12.42166 7.10027 0.054758 0.068078 0.044904 18.43973 12.51120 4.59581 -0.030283 -0.017059 0.032185 16.51248 11.46857 8.46951 0.073695 0.034710 -0.080661 15.92776 10.83829 6.90710 -0.106755 0.065524 0.167462 16.03744 12.60929 7.16937 -0.038658 -0.024799 0.022237 17.81236 16.53170 6.83949 -0.001029 -0.000565 -0.003752 17.89746 15.63438 8.37372 0.006482 -0.002363 0.002213 16.87106 15.04196 7.05384 0.005860 -0.006340 -0.005888 19.37466 15.04629 4.38154 -0.001157 -0.004209 -0.010291 20.70052 16.04698 7.51672 0.010091 0.002737 -0.013019 19.40342 8.35153 5.05874 0.000195 -0.018409 0.008359 20.23718 8.04467 7.33432 0.004575 -0.032235 -0.005969 15.85859 5.78456 5.94947 0.001643 -0.003028 -0.002280 16.86666 7.28298 4.26187 0.003479 -0.015862 0.020899 15.84281 8.32850 8.48353 -0.018622 0.014996 -0.000262 16.44148 5.95249 8.55687 0.002395 -0.002358 -0.002468 18.20791 8.69059 9.91043 0.006131 -0.059095 -0.005058 18.82640 7.13342 9.88280 -0.019327 0.038653 -0.002539 18.89876 5.39065 4.22945 0.002755 0.004810 -0.012763 18.44631 4.41191 5.50848 0.000763 -0.026517 0.015090 ----------------------------------------------------------------------------------- total drift: -0.012746 -0.024614 -0.019935 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3799022223 eV energy without entropy= -383.4307469614 energy(sigma->0) = -383.39685047 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.672 1.498 0.013 2.184 5 0.673 1.510 0.017 2.201 6 0.671 1.504 0.017 2.192 7 0.667 0.960 0.333 1.961 8 0.672 0.958 0.317 1.948 9 0.678 0.960 0.266 1.903 10 0.680 0.984 0.237 1.900 11 0.679 0.980 0.234 1.893 12 0.667 0.966 0.338 1.971 13 0.672 0.961 0.319 1.952 14 0.673 0.966 0.275 1.914 15 0.679 0.980 0.235 1.894 16 0.680 0.980 0.237 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.954 0.010 4.205 20 1.245 2.945 0.010 4.200 21 1.244 2.947 0.010 4.201 22 1.234 2.979 0.004 4.218 23 1.242 2.952 0.010 4.204 24 1.245 2.945 0.010 4.200 25 0.974 2.194 0.006 3.174 26 0.964 2.233 0.014 3.211 27 0.970 2.225 0.014 3.209 28 0.975 2.194 0.006 3.175 29 0.961 2.241 0.014 3.215 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 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.150 0.001 0.000 0.151 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.151 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 0.159 0.004 0.000 0.163 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 0.161 0.002 0.000 0.163 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.165 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 0.153 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 0.166 -------------------------------------------------- tot 33.11 55.78 3.03 91.92 total amount of memory used by VASP MPI-rank0 563016. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7984. 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): 747.365 User time (sec): 657.684 System time (sec): 89.681 Elapsed time (sec): 748.125 Maximum memory used (kb): 1304880. Average memory used (kb): N/A Minor page faults: 383944 Major page faults: 0 Voluntary context switches: 14167