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 11:24:39 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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.260 0.397 0.266- 34 1.10 35 1.10 36 1.10 7 1.86 3 0.130 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.654 0.639 0.498- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.558 0.580 0.505- 57 1.10 56 1.10 55 1.10 12 1.87 6 0.603 0.775 0.497- 60 1.10 58 1.10 59 1.10 13 1.88 7 0.262 0.490 0.272- 17 1.65 18 1.66 2 1.86 1 1.88 8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.353 0.541 0.349- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.441 0.475 0.346- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.368 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.614 0.574 0.453- 22 1.64 21 1.66 5 1.87 4 1.88 13 0.651 0.725 0.453- 24 1.67 23 1.68 4 1.86 6 1.88 14 0.644 0.422 0.448- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.578 0.320 0.377- 65 1.49 66 1.49 30 1.73 28 1.75 16 0.573 0.365 0.572- 67 1.50 68 1.50 29 1.72 28 1.76 17 0.274 0.521 0.172- 33 0.98 7 1.65 18 0.302 0.512 0.342- 9 1.65 7 1.66 19 0.186 0.563 0.139- 40 0.97 8 1.68 20 0.126 0.598 0.262- 41 0.97 8 1.67 21 0.609 0.583 0.343- 54 0.98 12 1.66 22 0.634 0.500 0.475- 14 1.64 12 1.64 23 0.647 0.713 0.343- 61 0.97 13 1.68 24 0.698 0.767 0.470- 62 0.96 13 1.67 25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76 26 0.338 0.460 0.558- 48 1.01 49 1.02 11 1.73 27 0.462 0.556 0.349- 50 1.02 51 1.02 10 1.73 28 0.598 0.369 0.465- 14 1.74 15 1.75 16 1.76 29 0.609 0.385 0.657- 70 1.01 69 1.02 16 1.72 30 0.612 0.257 0.338- 71 1.01 72 1.02 15 1.73 31 0.197 0.500 0.373- 1 1.10 32 0.216 0.579 0.337- 1 1.10 33 0.249 0.544 0.143- 17 0.98 34 0.254 0.374 0.332- 2 1.10 35 0.291 0.378 0.240- 2 1.10 36 0.233 0.381 0.221- 2 1.10 37 0.103 0.464 0.165- 3 1.10 38 0.114 0.440 0.277- 3 1.10 39 0.151 0.417 0.192- 3 1.10 40 0.167 0.586 0.096- 19 0.97 41 0.098 0.585 0.287- 20 0.97 42 0.370 0.562 0.260- 9 1.49 43 0.352 0.599 0.411- 9 1.49 44 0.466 0.424 0.399- 10 1.50 45 0.443 0.455 0.250- 10 1.49 46 0.336 0.374 0.433- 11 1.49 47 0.407 0.389 0.512- 11 1.49 48 0.307 0.477 0.547- 26 1.01 49 0.354 0.492 0.602- 26 1.02 50 0.487 0.569 0.308- 27 1.02 51 0.465 0.579 0.409- 27 1.02 52 0.649 0.640 0.571- 4 1.10 53 0.688 0.621 0.486- 4 1.11 54 0.622 0.624 0.319- 21 0.98 55 0.558 0.572 0.577- 5 1.10 56 0.537 0.540 0.475- 5 1.10 57 0.542 0.628 0.491- 5 1.10 58 0.602 0.826 0.468- 6 1.10 59 0.605 0.781 0.570- 6 1.10 60 0.570 0.751 0.483- 6 1.10 61 0.654 0.751 0.304- 23 0.97 62 0.698 0.802 0.514- 24 0.96 63 0.655 0.416 0.351- 14 1.50 64 0.683 0.401 0.503- 14 1.49 65 0.536 0.289 0.410- 15 1.49 66 0.570 0.364 0.298- 15 1.49 67 0.535 0.414 0.580- 16 1.50 68 0.556 0.295 0.584- 16 1.50 69 0.614 0.434 0.674- 29 1.02 70 0.635 0.356 0.672- 29 1.01 71 0.637 0.268 0.294- 30 1.01 72 0.622 0.218 0.378- 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) 0.208270880 0.528118260 0.313683030 0.259506640 0.397234710 0.266451890 0.129539260 0.457248700 0.215268870 0.653735990 0.638651810 0.498336370 0.557659600 0.579812550 0.504760040 0.602611190 0.775114200 0.497467080 0.261787830 0.490312720 0.271931190 0.161449940 0.536613100 0.233140840 0.353236700 0.540808400 0.348912470 0.441459240 0.475058100 0.346316880 0.367592550 0.423069360 0.472947600 0.614046430 0.574494630 0.452634890 0.650694380 0.725163250 0.453170440 0.643505030 0.421594260 0.447816100 0.578083890 0.320287220 0.376745270 0.573000440 0.365277710 0.571514000 0.273892680 0.521013610 0.172436960 0.302005410 0.511883270 0.342187010 0.185675010 0.562900280 0.138818440 0.126301200 0.597552990 0.261918700 0.608649180 0.583048260 0.343224190 0.634167300 0.499887080 0.475204120 0.647286450 0.713239300 0.342771390 0.697858730 0.767433400 0.469525380 0.387783720 0.477511430 0.390265910 0.338137340 0.460479800 0.558309860 0.461761880 0.555831640 0.349040400 0.597905360 0.369472490 0.465111950 0.608619170 0.384713150 0.657491370 0.612345290 0.257152050 0.337557630 0.196567470 0.500066530 0.372543830 0.216161440 0.579047960 0.337275190 0.248975330 0.543716770 0.143346030 0.254042370 0.373982770 0.331986800 0.291104100 0.377869360 0.239555460 0.232691150 0.380816170 0.221302000 0.103147720 0.463987890 0.165046900 0.113696880 0.440008490 0.277412240 0.151492100 0.416823550 0.191865790 0.166941300 0.586056520 0.096117480 0.097775970 0.584553320 0.286687880 0.370038460 0.561533130 0.259753480 0.351851180 0.599067020 0.410831610 0.466455040 0.423944060 0.399441660 0.443251940 0.455403060 0.250442860 0.336266190 0.373867180 0.432517280 0.407129470 0.388813490 0.511924330 0.306654470 0.476818590 0.546566320 0.353841540 0.491826870 0.601817360 0.487176190 0.568785260 0.307570640 0.465404160 0.578912970 0.409092190 0.649306590 0.639934670 0.571345490 0.688028000 0.620745750 0.485909070 0.622278760 0.623966930 0.319227520 0.558121360 0.572158460 0.577361680 0.536971210 0.540377680 0.474790950 0.541925140 0.628279800 0.490852010 0.601596330 0.825615430 0.468363820 0.604849610 0.780729930 0.570378310 0.570469880 0.750902470 0.482969740 0.654104450 0.751042640 0.304256770 0.697916620 0.801962150 0.514415880 0.654630390 0.416260230 0.350757120 0.682601460 0.400935190 0.502525330 0.536318860 0.289066850 0.410458540 0.569894420 0.363672860 0.297524280 0.535126080 0.413593960 0.579505030 0.556417140 0.295273310 0.583887900 0.614183250 0.433617870 0.673674750 0.635313860 0.355624310 0.672036290 0.636771120 0.268237580 0.293580510 0.621620290 0.218425850 0.377929450 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) 0.20827088 0.52811826 0.31368303 0.25950664 0.39723471 0.26645189 0.12953926 0.45724870 0.21526887 0.65373599 0.63865181 0.49833637 0.55765960 0.57981255 0.50476004 0.60261119 0.77511420 0.49746708 0.26178783 0.49031272 0.27193119 0.16144994 0.53661310 0.23314084 0.35323670 0.54080840 0.34891247 0.44145924 0.47505810 0.34631688 0.36759255 0.42306936 0.47294760 0.61404643 0.57449463 0.45263489 0.65069438 0.72516325 0.45317044 0.64350503 0.42159426 0.44781610 0.57808389 0.32028722 0.37674527 0.57300044 0.36527771 0.57151400 0.27389268 0.52101361 0.17243696 0.30200541 0.51188327 0.34218701 0.18567501 0.56290028 0.13881844 0.12630120 0.59755299 0.26191870 0.60864918 0.58304826 0.34322419 0.63416730 0.49988708 0.47520412 0.64728645 0.71323930 0.34277139 0.69785873 0.76743340 0.46952538 0.38778372 0.47751143 0.39026591 0.33813734 0.46047980 0.55830986 0.46176188 0.55583164 0.34904040 0.59790536 0.36947249 0.46511195 0.60861917 0.38471315 0.65749137 0.61234529 0.25715205 0.33755763 0.19656747 0.50006653 0.37254383 0.21616144 0.57904796 0.33727519 0.24897533 0.54371677 0.14334603 0.25404237 0.37398277 0.33198680 0.29110410 0.37786936 0.23955546 0.23269115 0.38081617 0.22130200 0.10314772 0.46398789 0.16504690 0.11369688 0.44000849 0.27741224 0.15149210 0.41682355 0.19186579 0.16694130 0.58605652 0.09611748 0.09777597 0.58455332 0.28668788 0.37003846 0.56153313 0.25975348 0.35185118 0.59906702 0.41083161 0.46645504 0.42394406 0.39944166 0.44325194 0.45540306 0.25044286 0.33626619 0.37386718 0.43251728 0.40712947 0.38881349 0.51192433 0.30665447 0.47681859 0.54656632 0.35384154 0.49182687 0.60181736 0.48717619 0.56878526 0.30757064 0.46540416 0.57891297 0.40909219 0.64930659 0.63993467 0.57134549 0.68802800 0.62074575 0.48590907 0.62227876 0.62396693 0.31922752 0.55812136 0.57215846 0.57736168 0.53697121 0.54037768 0.47479095 0.54192514 0.62827980 0.49085201 0.60159633 0.82561543 0.46836382 0.60484961 0.78072993 0.57037831 0.57046988 0.75090247 0.48296974 0.65410445 0.75104264 0.30425677 0.69791662 0.80196215 0.51441588 0.65463039 0.41626023 0.35075712 0.68260146 0.40093519 0.50252533 0.53631886 0.28906685 0.41045854 0.56989442 0.36367286 0.29752428 0.53512608 0.41359396 0.57950503 0.55641714 0.29527331 0.58388790 0.61418325 0.43361787 0.67367475 0.63531386 0.35562431 0.67203629 0.63677112 0.26823758 0.29358051 0.62162029 0.21842585 0.37792945 position of ions in cartesian coordinates (Angst): 6.24812640 10.56236520 4.70524545 7.78519920 7.94469420 3.99677835 3.88617780 9.14497400 3.22903305 19.61207970 12.77303620 7.47504555 16.72978800 11.59625100 7.57140060 18.07833570 15.50228400 7.46200620 7.85363490 9.80625440 4.07896785 4.84349820 10.73226200 3.49711260 10.59710100 10.81616800 5.23368705 13.24377720 9.50116200 5.19475320 11.02777650 8.46138720 7.09421400 18.42139290 11.48989260 6.78952335 19.52083140 14.50326500 6.79755660 19.30515090 8.43188520 6.71724150 17.34251670 6.40574440 5.65117905 17.19001320 7.30555420 8.57271000 8.21678040 10.42027220 2.58655440 9.06016230 10.23766540 5.13280515 5.57025030 11.25800560 2.08227660 3.78903600 11.95105980 3.92878050 18.25947540 11.66096520 5.14836285 19.02501900 9.99774160 7.12806180 19.41859350 14.26478600 5.14157085 20.93576190 15.34866800 7.04288070 11.63351160 9.55022860 5.85398865 10.14412020 9.20959600 8.37464790 13.85285640 11.11663280 5.23560600 17.93716080 7.38944980 6.97667925 18.25857510 7.69426300 9.86237055 18.37035870 5.14304100 5.06336445 5.89702410 10.00133060 5.58815745 6.48484320 11.58095920 5.05912785 7.46925990 10.87433540 2.15019045 7.62127110 7.47965540 4.97980200 8.73312300 7.55738720 3.59333190 6.98073450 7.61632340 3.31953000 3.09443160 9.27975780 2.47570350 3.41090640 8.80016980 4.16118360 4.54476300 8.33647100 2.87798685 5.00823900 11.72113040 1.44176220 2.93327910 11.69106640 4.30031820 11.10115380 11.23066260 3.89630220 10.55553540 11.98134040 6.16247415 13.99365120 8.47888120 5.99162490 13.29755820 9.10806120 3.75664290 10.08798570 7.47734360 6.48775920 12.21388410 7.77626980 7.67886495 9.19963410 9.53637180 8.19849480 10.61524620 9.83653740 9.02726040 14.61528570 11.37570520 4.61355960 13.96212480 11.57825940 6.13638285 19.47919770 12.79869340 8.57018235 20.64084000 12.41491500 7.28863605 18.66836280 12.47933860 4.78841280 16.74364080 11.44316920 8.66042520 16.10913630 10.80755360 7.12186425 16.25775420 12.56559600 7.36278015 18.04788990 16.51230860 7.02545730 18.14548830 15.61459860 8.55567465 17.11409640 15.01804940 7.24454610 19.62313350 15.02085280 4.56385155 20.93749860 16.03924300 7.71623820 19.63891170 8.32520460 5.26135680 20.47804380 8.01870380 7.53787995 16.08956580 5.78133700 6.15687810 17.09683260 7.27345720 4.46286420 16.05378240 8.27187920 8.69257545 16.69251420 5.90546620 8.75831850 18.42549750 8.67235740 10.10512125 19.05941580 7.11248620 10.08054435 19.10313360 5.36475160 4.40370765 18.64860870 4.36851700 5.66894175 -------------------------------------------------------------------------------------------------------- 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 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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 2382 Maximum index for augmentation-charges 1423 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1448475E+04 (-0.4419706E+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 = 14163.83955128 -Hartree energ DENC = -19681.90500176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.80721271 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00514721 eigenvalues EBANDS = -1103.11143068 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.47513651 eV energy without entropy = 1448.48028372 energy(sigma->0) = 1448.47685225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224345E+04 (-0.1148295E+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 = 14163.83955128 -Hartree energ DENC = -19681.90500176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.80721271 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04961631 eigenvalues EBANDS = -2327.51114925 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.13018145 eV energy without entropy = 224.08056515 energy(sigma->0) = 224.11364268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5868177E+03 (-0.5835692E+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 = 14163.83955128 -Hartree energ DENC = -19681.90500176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.80721271 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03282625 eigenvalues EBANDS = -2914.31201551 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.68747487 eV energy without entropy = -362.72030111 energy(sigma->0) = -362.69841695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7075367E+02 (-0.7052386E+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 = 14163.83955128 -Hartree energ DENC = -19681.90500176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.80721271 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03858158 eigenvalues EBANDS = -2985.07143613 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.44114015 eV energy without entropy = -433.47972173 energy(sigma->0) = -433.45400067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1595661E+01 (-0.1593052E+01) number of electron 183.9999907 magnetization augmentation part 8.2864736 magnetization Broyden mixing: rms(total) = 0.42616E+01 rms(broyden)= 0.42591E+01 rms(prec ) = 0.44217E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.83955128 -Hartree energ DENC = -19681.90500176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.80721271 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03886167 eigenvalues EBANDS = -2986.66737727 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.03680119 eV energy without entropy = -435.07566286 energy(sigma->0) = -435.04975508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4596879E+02 (-0.1481897E+02) number of electron 183.9999926 magnetization augmentation part 6.3903170 magnetization Broyden mixing: rms(total) = 0.20810E+01 rms(broyden)= 0.20802E+01 rms(prec ) = 0.21195E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1501 1.1501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.83955128 -Hartree energ DENC = -20110.66727439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.12234798 PAW double counting = 10123.31129065 -9977.82041135 entropy T*S EENTRO = 0.05367641 eigenvalues EBANDS = -2532.14889894 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.06801277 eV energy without entropy = -389.12168918 energy(sigma->0) = -389.08590491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3463112E+01 (-0.1365964E+01) number of electron 183.9999927 magnetization augmentation part 6.0997720 magnetization Broyden mixing: rms(total) = 0.10408E+01 rms(broyden)= 0.10405E+01 rms(prec ) = 0.10662E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2849 1.2849 1.2849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.83955128 -Hartree energ DENC = -20253.50155466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.32211845 PAW double counting = 15014.48773510 -14869.71623774 entropy T*S EENTRO = 0.03529265 eigenvalues EBANDS = -2393.31351135 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60490067 eV energy without entropy = -385.64019332 energy(sigma->0) = -385.61666489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1462525E+01 (-0.2531013E+00) number of electron 183.9999928 magnetization augmentation part 6.1954972 magnetization Broyden mixing: rms(total) = 0.44066E+00 rms(broyden)= 0.44058E+00 rms(prec ) = 0.46033E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4592 2.2411 1.0682 1.0682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.83955128 -Hartree energ DENC = -20326.71332961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.30775317 PAW double counting = 17223.39109291 -17078.82983819 entropy T*S EENTRO = 0.04129377 eigenvalues EBANDS = -2322.42060451 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.14237560 eV energy without entropy = -384.18366936 energy(sigma->0) = -384.15614018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.5354976E+00 (-0.1841202E+00) number of electron 183.9999927 magnetization augmentation part 6.1693480 magnetization Broyden mixing: rms(total) = 0.14163E+00 rms(broyden)= 0.14149E+00 rms(prec ) = 0.15973E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3057 2.2848 1.0988 0.9196 0.9196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.83955128 -Hartree energ DENC = -20407.47628312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.40664984 PAW double counting = 18883.99642228 -18739.73635808 entropy T*S EENTRO = 0.02200609 eigenvalues EBANDS = -2244.90057194 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60687804 eV energy without entropy = -383.62888413 energy(sigma->0) = -383.61421341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.9621100E-01 (-0.1825998E-01) number of electron 183.9999927 magnetization augmentation part 6.1597789 magnetization Broyden mixing: rms(total) = 0.10457E+00 rms(broyden)= 0.10451E+00 rms(prec ) = 0.12166E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2700 2.2586 1.2158 0.9182 0.9786 0.9786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.83955128 -Hartree energ DENC = -20425.68527530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.92461028 PAW double counting = 18983.36257417 -18839.07949583 entropy T*S EENTRO = 0.04737938 eigenvalues EBANDS = -2227.16171661 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51066704 eV energy without entropy = -383.55804642 energy(sigma->0) = -383.52646017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2328589E-01 (-0.3195481E-01) number of electron 183.9999927 magnetization augmentation part 6.1598728 magnetization Broyden mixing: rms(total) = 0.83238E-01 rms(broyden)= 0.83051E-01 rms(prec ) = 0.97878E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1577 2.2829 1.2907 0.9098 0.9098 0.7764 0.7764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.83955128 -Hartree energ DENC = -20439.47361893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.16950536 PAW double counting = 18986.75848098 -18842.42618458 entropy T*S EENTRO = 0.05006967 eigenvalues EBANDS = -2213.64689053 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48738115 eV energy without entropy = -383.53745082 energy(sigma->0) = -383.50407104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2718193E-01 (-0.3072310E-02) number of electron 183.9999927 magnetization augmentation part 6.1558764 magnetization Broyden mixing: rms(total) = 0.56239E-01 rms(broyden)= 0.56230E-01 rms(prec ) = 0.70904E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1979 2.1560 1.6299 1.1148 1.1148 0.9003 0.7349 0.7349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.83955128 -Hartree energ DENC = -20448.31345865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.37194141 PAW double counting = 19008.32943001 -18863.98166285 entropy T*S EENTRO = 0.05026328 eigenvalues EBANDS = -2204.99796929 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46019923 eV energy without entropy = -383.51046250 energy(sigma->0) = -383.47695365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1015033E-01 (-0.3472800E-02) number of electron 183.9999928 magnetization augmentation part 6.1521531 magnetization Broyden mixing: rms(total) = 0.64143E-01 rms(broyden)= 0.63953E-01 rms(prec ) = 0.76142E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2106 2.2875 2.2875 1.0642 1.0642 0.8308 0.8308 0.6599 0.6599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.83955128 -Hartree energ DENC = -20463.98788642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.61527592 PAW double counting = 18981.19428017 -18836.80163982 entropy T*S EENTRO = 0.05188124 eigenvalues EBANDS = -2189.60321685 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45004889 eV energy without entropy = -383.50193013 energy(sigma->0) = -383.46734264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7852921E-02 (-0.8568629E-02) number of electron 183.9999927 magnetization augmentation part 6.1523192 magnetization Broyden mixing: rms(total) = 0.54395E-01 rms(broyden)= 0.54125E-01 rms(prec ) = 0.65069E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1876 2.4356 2.4356 1.0324 1.0324 1.0351 1.0351 0.6746 0.6746 0.3329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.83955128 -Hartree energ DENC = -20475.96192627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.79851030 PAW double counting = 18966.50049999 -18822.07783912 entropy T*S EENTRO = 0.05381052 eigenvalues EBANDS = -2177.83650826 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44219597 eV energy without entropy = -383.49600649 energy(sigma->0) = -383.46013281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2838256E-02 (-0.1322507E-02) number of electron 183.9999927 magnetization augmentation part 6.1494250 magnetization Broyden mixing: rms(total) = 0.39699E-01 rms(broyden)= 0.39583E-01 rms(prec ) = 0.47179E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1533 2.6705 2.6705 1.0922 1.0922 0.9081 0.7502 0.7502 0.6472 0.6472 0.3048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.83955128 -Hartree energ DENC = -20485.27124485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.94051950 PAW double counting = 18959.16771403 -18814.73209546 entropy T*S EENTRO = 0.04925616 eigenvalues EBANDS = -2168.67476397 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43935772 eV energy without entropy = -383.48861388 energy(sigma->0) = -383.45577644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7333624E-03 (-0.5097026E-03) number of electron 183.9999927 magnetization augmentation part 6.1498795 magnetization Broyden mixing: rms(total) = 0.25179E-01 rms(broyden)= 0.25039E-01 rms(prec ) = 0.31232E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1445 2.9500 2.6528 1.0539 1.0539 1.0352 1.0352 0.7824 0.6460 0.6460 0.4538 0.2805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.83955128 -Hartree energ DENC = -20493.53262293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04160973 PAW double counting = 18943.92097032 -18799.46971783 entropy T*S EENTRO = 0.05106295 eigenvalues EBANDS = -2160.53265018 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44009108 eV energy without entropy = -383.49115403 energy(sigma->0) = -383.45711206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6154872E-02 (-0.1386186E-02) number of electron 183.9999927 magnetization augmentation part 6.1478975 magnetization Broyden mixing: rms(total) = 0.32108E-01 rms(broyden)= 0.31997E-01 rms(prec ) = 0.37200E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1584 3.3693 2.4885 1.1704 1.1704 1.0975 0.9344 0.9344 0.7971 0.5962 0.5962 0.4709 0.2756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.83955128 -Hartree energ DENC = -20499.99283610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10446332 PAW double counting = 18929.40134853 -18784.94259465 entropy T*S EENTRO = 0.05049355 eigenvalues EBANDS = -2154.14837747 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44624595 eV energy without entropy = -383.49673950 energy(sigma->0) = -383.46307713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6033926E-02 (-0.4501394E-03) number of electron 183.9999927 magnetization augmentation part 6.1480964 magnetization Broyden mixing: rms(total) = 0.16223E-01 rms(broyden)= 0.16203E-01 rms(prec ) = 0.19835E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2614 4.2714 2.4644 2.0295 1.1142 1.0531 1.0531 0.8700 0.8700 0.8094 0.5697 0.5697 0.4445 0.2786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.83955128 -Hartree energ DENC = -20506.01738758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16124962 PAW double counting = 18926.69960060 -18782.23820763 entropy T*S EENTRO = 0.04951980 eigenvalues EBANDS = -2148.18831156 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45227988 eV energy without entropy = -383.50179968 energy(sigma->0) = -383.46878648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1166874E-01 (-0.2944844E-03) number of electron 183.9999927 magnetization augmentation part 6.1478742 magnetization Broyden mixing: rms(total) = 0.13245E-01 rms(broyden)= 0.13242E-01 rms(prec ) = 0.15213E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3312 5.1643 2.5458 2.3095 0.8827 0.8827 1.1002 1.1002 1.0457 1.0457 0.5909 0.5909 0.6445 0.4557 0.2780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.83955128 -Hartree energ DENC = -20514.69897500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21165029 PAW double counting = 18916.16888406 -18771.70360019 entropy T*S EENTRO = 0.04981279 eigenvalues EBANDS = -2139.57297745 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46394861 eV energy without entropy = -383.51376141 energy(sigma->0) = -383.48055288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7010779E-02 (-0.2253665E-03) number of electron 183.9999927 magnetization augmentation part 6.1482638 magnetization Broyden mixing: rms(total) = 0.60214E-02 rms(broyden)= 0.59669E-02 rms(prec ) = 0.71782E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3436 5.6851 2.4928 2.4928 1.1647 1.1329 1.1329 0.9280 0.9280 0.8188 0.8188 0.5880 0.5880 0.6407 0.4641 0.2778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.83955128 -Hartree energ DENC = -20517.95320037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22035159 PAW double counting = 18913.41558585 -18768.94979893 entropy T*S EENTRO = 0.05023943 eigenvalues EBANDS = -2136.33539384 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47095939 eV energy without entropy = -383.52119882 energy(sigma->0) = -383.48770587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5513079E-02 (-0.5824407E-04) number of electron 183.9999927 magnetization augmentation part 6.1479396 magnetization Broyden mixing: rms(total) = 0.60673E-02 rms(broyden)= 0.60602E-02 rms(prec ) = 0.68459E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3385 5.7779 2.6509 2.4923 1.2007 1.1712 1.1712 0.9255 0.9255 0.8252 0.8252 0.7632 0.7632 0.5948 0.5948 0.4566 0.2779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.83955128 -Hartree energ DENC = -20519.12178730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21721030 PAW double counting = 18917.25862925 -18772.79322465 entropy T*S EENTRO = 0.05012746 eigenvalues EBANDS = -2135.16868441 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47647247 eV energy without entropy = -383.52659994 energy(sigma->0) = -383.49318163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.3927119E-02 (-0.1615304E-04) number of electron 183.9999927 magnetization augmentation part 6.1480095 magnetization Broyden mixing: rms(total) = 0.77718E-02 rms(broyden)= 0.77659E-02 rms(prec ) = 0.86284E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4542 6.5688 2.9935 2.3219 2.3219 1.1374 1.1374 1.0097 1.0097 0.9004 0.9004 1.0006 0.8507 0.5889 0.5889 0.6547 0.4591 0.2779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.83955128 -Hartree energ DENC = -20519.67129074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21218170 PAW double counting = 18921.58624821 -18777.12123232 entropy T*S EENTRO = 0.05010838 eigenvalues EBANDS = -2134.61767169 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48039959 eV energy without entropy = -383.53050798 energy(sigma->0) = -383.49710239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6188923E-02 (-0.5107167E-04) number of electron 183.9999927 magnetization augmentation part 6.1479887 magnetization Broyden mixing: rms(total) = 0.33855E-02 rms(broyden)= 0.33747E-02 rms(prec ) = 0.37776E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5000 7.3731 3.5803 2.3983 2.3983 1.1834 1.0556 1.0556 0.8871 0.8871 0.9551 0.9551 0.9689 0.5896 0.5896 0.7609 0.6246 0.4596 0.2779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.83955128 -Hartree energ DENC = -20520.54413217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19967800 PAW double counting = 18924.83157485 -18780.36534974 entropy T*S EENTRO = 0.05001283 eigenvalues EBANDS = -2133.73962915 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48658851 eV energy without entropy = -383.53660134 energy(sigma->0) = -383.50325946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.1543827E-02 (-0.1499120E-04) number of electron 183.9999927 magnetization augmentation part 6.1476958 magnetization Broyden mixing: rms(total) = 0.20981E-02 rms(broyden)= 0.20819E-02 rms(prec ) = 0.23570E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4657 7.4049 3.5884 2.3523 2.3523 1.1665 1.1665 0.9766 0.9766 0.9098 0.9098 0.9334 0.9334 0.5897 0.5897 0.8375 0.7793 0.6442 0.4594 0.2779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.83955128 -Hartree energ DENC = -20520.85089051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19987369 PAW double counting = 18926.78717532 -18782.32132217 entropy T*S EENTRO = 0.04992198 eigenvalues EBANDS = -2133.43414752 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48813234 eV energy without entropy = -383.53805433 energy(sigma->0) = -383.50477300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.4210774E-03 (-0.2320116E-05) number of electron 183.9999927 magnetization augmentation part 6.1477982 magnetization Broyden mixing: rms(total) = 0.13165E-02 rms(broyden)= 0.13141E-02 rms(prec ) = 0.15236E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5010 7.6479 3.9530 2.4375 2.4375 1.2757 1.2757 1.0787 1.0787 0.8897 0.8897 0.9479 0.9479 0.5895 0.5895 0.9836 0.8101 0.8101 0.6401 0.4595 0.2779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.83955128 -Hartree energ DENC = -20520.87629511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19871573 PAW double counting = 18925.93972089 -18781.47381646 entropy T*S EENTRO = 0.04999164 eigenvalues EBANDS = -2133.40812698 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48855342 eV energy without entropy = -383.53854506 energy(sigma->0) = -383.50521730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.9312011E-03 (-0.3539441E-05) number of electron 183.9999927 magnetization augmentation part 6.1477448 magnetization Broyden mixing: rms(total) = 0.12611E-02 rms(broyden)= 0.12586E-02 rms(prec ) = 0.14343E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5385 7.8839 4.2479 2.3027 2.3027 1.7116 1.7116 1.1656 1.1656 0.9511 0.9511 0.8702 0.8702 0.5895 0.5895 0.9774 0.9774 0.8707 0.7708 0.6618 0.4594 0.2779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.83955128 -Hartree energ DENC = -20520.94763162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19748347 PAW double counting = 18926.18703573 -18781.72119644 entropy T*S EENTRO = 0.04997857 eigenvalues EBANDS = -2133.33641120 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48948462 eV energy without entropy = -383.53946319 energy(sigma->0) = -383.50614414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7869462E-03 (-0.3392683E-05) number of electron 183.9999927 magnetization augmentation part 6.1476933 magnetization Broyden mixing: rms(total) = 0.69641E-03 rms(broyden)= 0.69295E-03 rms(prec ) = 0.77266E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5735 8.0981 4.9227 2.5684 2.5684 1.9585 1.3358 1.1651 1.1651 1.0174 1.0174 0.8737 0.8737 1.0184 1.0184 0.8567 0.8567 0.5895 0.5895 0.7166 0.6709 0.4594 0.2779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.83955128 -Hartree energ DENC = -20521.00880954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19711717 PAW double counting = 18925.10280323 -18780.63711293 entropy T*S EENTRO = 0.04998867 eigenvalues EBANDS = -2133.27551503 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49027157 eV energy without entropy = -383.54026023 energy(sigma->0) = -383.50693446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2269636E-03 (-0.6819516E-06) number of electron 183.9999927 magnetization augmentation part 6.1476933 magnetization Broyden mixing: rms(total) = 0.41027E-03 rms(broyden)= 0.40960E-03 rms(prec ) = 0.46113E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5771 8.2466 5.0572 2.6326 2.6326 1.4535 1.4535 1.5928 1.5928 0.5895 0.5895 0.9030 0.9030 0.9975 0.9975 0.8801 0.8801 0.8492 0.8492 0.8905 0.8905 0.6550 0.4594 0.2779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.83955128 -Hartree energ DENC = -20521.02552533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19669515 PAW double counting = 18925.04185910 -18780.57609813 entropy T*S EENTRO = 0.04999178 eigenvalues EBANDS = -2133.25867797 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49049853 eV energy without entropy = -383.54049031 energy(sigma->0) = -383.50716246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1023638E-03 (-0.3885268E-06) number of electron 183.9999927 magnetization augmentation part 6.1477322 magnetization Broyden mixing: rms(total) = 0.30198E-03 rms(broyden)= 0.30135E-03 rms(prec ) = 0.35869E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6284 8.4820 5.4939 2.9831 2.5471 1.9670 1.7243 1.7243 1.1950 1.1950 1.0929 1.0929 0.8895 0.8895 0.9170 0.9170 0.5895 0.5895 0.8865 0.8865 0.8697 0.7519 0.6609 0.4594 0.2779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.83955128 -Hartree energ DENC = -20521.03611986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19623295 PAW double counting = 18924.86206553 -18780.39621422 entropy T*S EENTRO = 0.04998893 eigenvalues EBANDS = -2133.24781109 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49060089 eV energy without entropy = -383.54058982 energy(sigma->0) = -383.50726387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1152351E-03 (-0.3802552E-06) number of electron 183.9999927 magnetization augmentation part 6.1477276 magnetization Broyden mixing: rms(total) = 0.20007E-03 rms(broyden)= 0.19944E-03 rms(prec ) = 0.22086E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6254 8.5885 5.7110 3.1058 2.3518 2.3518 1.5423 1.5423 1.3862 1.3862 1.0940 1.0348 1.0348 0.9001 0.9001 0.8994 0.8994 0.5895 0.5895 0.8707 0.8707 0.7948 0.7948 0.6603 0.4594 0.2779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.83955128 -Hartree energ DENC = -20521.06282521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19655149 PAW double counting = 18924.77135797 -18780.30554426 entropy T*S EENTRO = 0.04998396 eigenvalues EBANDS = -2133.22149693 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49071613 eV energy without entropy = -383.54070008 energy(sigma->0) = -383.50737745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2515399E-04 (-0.1324470E-06) number of electron 183.9999927 magnetization augmentation part 6.1477305 magnetization Broyden mixing: rms(total) = 0.12968E-03 rms(broyden)= 0.12961E-03 rms(prec ) = 0.14818E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6516 8.5722 5.8392 3.4265 2.4394 2.4394 1.8776 1.8776 1.3107 1.3107 1.1709 1.0803 1.0803 0.5895 0.5895 0.9330 0.9330 0.8835 0.8835 0.9410 0.9410 0.8854 0.7704 0.7704 0.6593 0.4594 0.2779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.83955128 -Hartree energ DENC = -20521.06882518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19661064 PAW double counting = 18924.84073962 -18780.37495039 entropy T*S EENTRO = 0.04998632 eigenvalues EBANDS = -2133.21555915 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49074128 eV energy without entropy = -383.54072760 energy(sigma->0) = -383.50740339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 183 total energy-change (2. order) :-0.3525846E-04 (-0.1620473E-06) number of electron 183.9999927 magnetization augmentation part 6.1477195 magnetization Broyden mixing: rms(total) = 0.15445E-03 rms(broyden)= 0.15425E-03 rms(prec ) = 0.16743E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6838 8.6818 6.4753 3.9246 2.5219 2.5219 2.2848 1.5527 1.5527 1.1319 1.1319 0.9343 0.9343 0.8874 0.8874 0.5895 0.5895 0.2779 1.0810 1.0810 0.9570 0.9570 0.4594 0.9668 0.8458 0.8458 0.6611 0.7282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.83955128 -Hartree energ DENC = -20521.07718322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19675484 PAW double counting = 18924.84993052 -18780.38414576 entropy T*S EENTRO = 0.04998869 eigenvalues EBANDS = -2133.20737849 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49077654 eV energy without entropy = -383.54076523 energy(sigma->0) = -383.50743944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1241280E-04 (-0.6002457E-07) number of electron 183.9999927 magnetization augmentation part 6.1477182 magnetization Broyden mixing: rms(total) = 0.77961E-04 rms(broyden)= 0.77797E-04 rms(prec ) = 0.84322E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6679 8.7380 6.5242 4.1568 2.4716 2.4716 2.2884 1.5948 1.5948 1.1761 1.1761 1.1337 1.1337 0.5895 0.5895 0.9628 0.9628 0.8940 0.8940 0.9175 0.9175 1.0500 0.2779 0.4594 0.8071 0.8071 0.6582 0.7268 0.7268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.83955128 -Hartree energ DENC = -20521.08181749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19669879 PAW double counting = 18924.90263301 -18780.43685674 entropy T*S EENTRO = 0.04998934 eigenvalues EBANDS = -2133.20269274 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49078895 eV energy without entropy = -383.54077830 energy(sigma->0) = -383.50745207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3743184E-05 (-0.2444979E-07) number of electron 183.9999927 magnetization augmentation part 6.1477182 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14163.83955128 -Hartree energ DENC = -20521.08397197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19668925 PAW double counting = 18924.86000525 -18780.39421866 entropy T*S EENTRO = 0.04998904 eigenvalues EBANDS = -2133.20054248 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49079270 eV energy without entropy = -383.54078174 energy(sigma->0) = -383.50745571 -------------------------------------------------------------------------------------------------------- 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 -57.5816 2 -57.4271 3 -57.9769 4 -57.6574 5 -57.5415 6 -58.0342 7 -93.0748 8 -93.5185 9 -93.0306 10 -92.7683 11 -92.7732 12 -93.1670 13 -93.5857 14 -93.1348 15 -92.8145 16 -92.8222 17 -79.3747 18 -79.7021 19 -80.4317 20 -80.2379 21 -79.5147 22 -79.8282 23 -80.4934 24 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0.031 -0.006 -3.082 1.335 -0.078 -0.158 0.037 -0.009 -0.017 0.004 0.104 -0.078 1.593 0.000 -0.006 0.137 -0.003 0.005 0.201 -0.158 0.000 1.588 0.001 -0.003 0.131 -0.002 -0.039 0.037 -0.006 0.001 1.603 0.005 -0.002 0.125 0.015 -0.009 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 0.125 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 4986.25914 3843.22729 5334.34056 623.84051 -444.29600 1338.37933 Hartree 6976.46683 5966.53346 7578.08214 531.02922 -378.97652 1299.44700 E(xc) -723.84690 -724.06894 -723.92312 0.23740 -0.28568 -0.12700 Local -13953.56048-11797.43213-14881.64710 -1149.27575 803.08798 -2641.32324 n-local -65.54479 -62.67391 -64.78822 -0.01406 0.11283 -1.53445 augment 10.96683 10.14358 10.11466 -0.28746 1.41052 -0.02273 Kinetic 2746.34429 2740.16604 2723.63289 -5.51648 18.85617 5.45143 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.1523250 -11.3418571 -11.4254524 0.0133824 -0.0907003 0.2703437 in kB -1.8073139 -2.0190740 -2.0339556 0.0023823 -0.0161464 0.0481265 external PRESSURE = -1.9534479 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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-.128E-12 0.327E-12 -.504E-12 -.381E+02 0.587E+02 0.337E+02 0.912E-03 0.915E-04 -.197E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.24813 10.56237 4.70525 -0.040411 -0.001725 -0.005043 7.78520 7.94469 3.99678 -0.012596 -0.040905 -0.027074 3.88618 9.14497 3.22903 -0.021142 0.004010 -0.007259 19.61208 12.77304 7.47505 0.024824 0.004454 0.014948 16.72979 11.59625 7.57140 0.064502 -0.068801 0.003148 18.07834 15.50228 7.46201 0.015958 -0.012438 -0.006925 7.85363 9.80625 4.07897 0.132185 0.058117 0.063405 4.84350 10.73226 3.49711 -0.002419 0.011223 0.010774 10.59710 10.81617 5.23369 0.085876 -0.012004 -0.029648 13.24378 9.50116 5.19475 0.032582 -0.040263 0.042946 11.02778 8.46139 7.09421 0.002376 0.009930 -0.000679 18.42139 11.48989 6.78952 -0.104651 0.083544 -0.084970 19.52083 14.50327 6.79756 -0.047040 -0.028765 -0.010585 19.30515 8.43189 6.71724 -0.021046 -0.091478 -0.089326 17.34252 6.40574 5.65118 0.033522 0.062326 -0.111403 17.19001 7.30555 8.57271 0.025777 -0.072809 0.007023 8.21678 10.42027 2.58655 0.096407 -0.033407 0.092870 9.06016 10.23767 5.13281 -0.235497 -0.086880 -0.091699 5.57025 11.25801 2.08228 0.001918 -0.004869 0.025057 3.78904 11.95106 3.92878 0.016933 -0.008412 -0.023875 18.25948 11.66097 5.14836 0.111672 0.112882 -0.015459 19.02502 9.99774 7.12806 0.008392 -0.062557 0.032921 19.41859 14.26479 5.14157 0.004251 0.139138 -0.075776 20.93576 15.34867 7.04288 0.009821 -0.147290 -0.159108 11.63351 9.55023 5.85399 -0.046085 -0.005356 -0.014303 10.14412 9.20960 8.37465 0.169602 0.047148 0.073121 13.85286 11.11663 5.23561 0.057018 0.008044 0.057817 17.93716 7.38945 6.97668 -0.015389 0.045920 0.114388 18.25858 7.69426 9.86237 -0.146358 0.288054 0.035537 18.37036 5.14304 5.06336 -0.205143 -0.146597 0.359859 5.89702 10.00133 5.58816 0.004512 -0.010854 0.004166 6.48484 11.58096 5.05913 0.017452 0.020047 -0.001600 7.46926 10.87434 2.15019 -0.092403 0.032811 -0.066997 7.62127 7.47966 4.97980 0.003779 0.014813 0.014045 8.73312 7.55739 3.59333 0.001120 -0.013938 0.006455 6.98073 7.61632 3.31953 0.015187 -0.008715 0.017701 3.09443 9.27976 2.47570 -0.000335 -0.002203 0.003190 3.41091 8.80017 4.16118 -0.000001 -0.000028 -0.003465 4.54476 8.33647 2.87799 0.010765 0.008158 0.000092 5.00824 11.72113 1.44176 -0.008558 0.016336 -0.022843 2.93328 11.69107 4.30032 -0.039683 0.001810 0.013986 11.10115 11.23066 3.89630 -0.008261 0.005371 -0.017686 10.55554 11.98134 6.16247 0.001053 0.017117 0.020690 13.99365 8.47888 5.99162 0.012982 -0.001168 0.005782 13.29756 9.10806 3.75664 -0.031416 -0.011436 -0.044296 10.08799 7.47734 6.48776 -0.015785 -0.020851 -0.009679 12.21388 7.77627 7.67886 0.002624 0.008143 0.006250 9.19963 9.53637 8.19849 -0.133724 0.025937 -0.029766 10.61525 9.83654 9.02726 -0.025630 -0.071694 -0.063113 14.61529 11.37571 4.61356 0.035472 0.030846 -0.055344 13.96212 11.57826 6.13638 0.020333 0.026323 0.011073 19.47920 12.79869 8.57018 0.052508 0.027863 0.017154 20.64084 12.41491 7.28864 -0.028802 -0.008548 0.012591 18.66836 12.47934 4.78841 -0.066057 -0.111846 0.082859 16.74364 11.44317 8.66043 0.018111 -0.008166 -0.004626 16.10914 10.80755 7.12186 -0.100208 -0.005159 0.036189 16.25775 12.56560 7.36278 -0.050807 0.065647 -0.004587 18.04789 16.51231 7.02546 0.007807 0.003227 -0.019798 18.14549 15.61460 8.55567 0.008625 -0.001296 0.012458 17.11410 15.01805 7.24455 0.027376 -0.014274 -0.018519 19.62313 15.02085 4.56385 -0.025548 -0.107701 0.086269 20.93750 16.03924 7.71624 0.001897 0.172515 0.161610 19.63891 8.32520 5.26136 0.019723 0.005723 0.034276 20.47804 8.01870 7.53788 0.009760 -0.029872 0.004062 16.08957 5.78134 6.15688 -0.030368 -0.033443 0.001552 17.09683 7.27346 4.46286 -0.005097 -0.022543 0.018771 16.05378 8.27188 8.69258 0.054179 -0.022628 -0.047479 16.69251 5.90547 8.75832 0.043529 0.076955 -0.039397 18.42550 8.67236 10.10512 0.012463 -0.241579 -0.026701 19.05942 7.11249 10.08054 0.117539 -0.016827 0.031294 19.10313 5.36475 4.40371 0.216529 0.061243 -0.197603 18.64861 4.36852 5.66894 -0.048482 0.133649 -0.109701 ----------------------------------------------------------------------------------- total drift: 0.013437 -0.064139 0.006215 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4907926974 eV energy without entropy= -383.5407817374 energy(sigma->0) = -383.50745571 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.494 0.013 2.179 2 0.672 1.506 0.017 2.195 3 0.672 1.504 0.017 2.192 4 0.672 1.494 0.013 2.179 5 0.673 1.508 0.017 2.197 6 0.671 1.503 0.017 2.191 7 0.667 0.959 0.332 1.957 8 0.673 0.959 0.318 1.949 9 0.678 0.964 0.269 1.910 10 0.680 0.987 0.239 1.905 11 0.679 0.981 0.234 1.895 12 0.666 0.962 0.336 1.965 13 0.672 0.958 0.318 1.947 14 0.673 0.964 0.274 1.911 15 0.678 0.980 0.235 1.894 16 0.679 0.976 0.235 1.890 17 1.243 2.951 0.010 4.205 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.946 0.010 4.200 22 1.234 2.979 0.005 4.218 23 1.242 2.950 0.010 4.202 24 1.245 2.947 0.011 4.202 25 0.974 2.195 0.006 3.175 26 0.964 2.233 0.014 3.211 27 0.967 2.232 0.014 3.213 28 0.975 2.192 0.006 3.173 29 0.959 2.243 0.014 3.216 30 0.964 2.232 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 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 0.152 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 0.162 0.004 0.000 0.166 49 0.160 0.004 0.000 0.165 50 0.160 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.148 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 0.163 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 0.153 0.006 0.000 0.159 62 0.156 0.006 0.000 0.163 63 0.152 0.001 0.000 0.152 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.153 66 0.151 0.001 0.000 0.152 67 0.151 0.001 0.000 0.152 68 0.151 0.001 0.000 0.152 69 0.160 0.004 0.000 0.164 70 0.162 0.004 0.000 0.166 71 0.163 0.004 0.000 0.167 72 0.160 0.004 0.000 0.164 -------------------------------------------------- tot 33.11 55.77 3.03 91.91 total amount of memory used by VASP MPI-rank0 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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): 715.613 User time (sec): 641.759 System time (sec): 73.853 Elapsed time (sec): 717.930 Maximum memory used (kb): 1304948. Average memory used (kb): N/A Minor page faults: 383379 Major page faults: 0 Voluntary context switches: 13548