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 2024.09.28 23:33:02 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.371 0.580 0.411- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.367 0.468 0.557- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.464 0.511 0.392- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.620 0.613 0.352- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.587 0.518 0.504- 57 1.10 56 1.10 55 1.10 12 1.87 6 0.632 0.718 0.505- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.348 0.553 0.522- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.433 0.591 0.407- 20 1.66 19 1.69 1 1.86 3 1.87 9 0.243 0.556 0.556- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.200 0.470 0.698- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.223 0.410 0.515- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.576 0.550 0.389- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.614 0.701 0.388- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.571 0.425 0.249- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.540 0.291 0.315- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.638 0.322 0.317- 68 1.49 67 1.49 29 1.72 28 1.75 17 0.361 0.610 0.598- 33 0.98 7 1.66 18 0.293 0.552 0.515- 9 1.64 7 1.65 19 0.446 0.626 0.506- 40 0.97 8 1.69 20 0.446 0.642 0.324- 41 0.98 8 1.66 21 0.526 0.586 0.384- 54 0.98 12 1.67 22 0.577 0.486 0.322- 12 1.64 14 1.64 23 0.559 0.716 0.377- 61 0.97 13 1.68 24 0.642 0.750 0.318- 62 0.97 13 1.66 25 0.223 0.478 0.590- 9 1.75 10 1.75 11 1.76 26 0.217 0.432 0.405- 48 1.02 49 1.02 11 1.72 27 0.150 0.509 0.718- 50 1.02 51 1.02 10 1.73 28 0.583 0.347 0.292- 14 1.73 16 1.75 15 1.76 29 0.679 0.368 0.266- 69 1.02 70 1.02 16 1.72 30 0.516 0.248 0.229- 72 1.02 71 1.02 15 1.72 31 0.361 0.544 0.359- 1 1.10 32 0.356 0.628 0.394- 1 1.10 33 0.391 0.629 0.588- 17 0.98 34 0.358 0.430 0.507- 2 1.10 35 0.351 0.454 0.620- 2 1.10 36 0.403 0.467 0.567- 2 1.10 37 0.500 0.520 0.389- 3 1.10 38 0.455 0.486 0.329- 3 1.10 39 0.458 0.475 0.447- 3 1.10 40 0.477 0.641 0.512- 19 0.97 41 0.478 0.645 0.312- 20 0.98 42 0.241 0.600 0.637- 9 1.49 43 0.214 0.584 0.485- 9 1.49 44 0.194 0.397 0.712- 10 1.49 45 0.232 0.499 0.764- 10 1.49 46 0.267 0.374 0.521- 11 1.49 47 0.186 0.366 0.542- 11 1.49 48 0.244 0.446 0.369- 26 1.02 49 0.189 0.455 0.383- 26 1.02 50 0.149 0.558 0.733- 27 1.02 51 0.122 0.495 0.684- 27 1.02 52 0.653 0.594 0.370- 4 1.10 53 0.619 0.613 0.278- 4 1.11 54 0.528 0.635 0.379- 21 0.98 55 0.620 0.492 0.507- 5 1.10 56 0.561 0.483 0.524- 5 1.10 57 0.588 0.559 0.554- 5 1.10 58 0.627 0.771 0.524- 6 1.10 59 0.668 0.707 0.515- 6 1.10 60 0.613 0.688 0.553- 6 1.10 61 0.549 0.762 0.374- 23 0.97 62 0.660 0.786 0.343- 24 0.97 63 0.523 0.423 0.220- 14 1.49 64 0.600 0.441 0.172- 14 1.49 65 0.560 0.240 0.377- 15 1.49 66 0.503 0.329 0.359- 15 1.49 67 0.647 0.328 0.415- 16 1.49 68 0.642 0.250 0.289- 16 1.49 69 0.692 0.409 0.296- 29 1.02 70 0.682 0.371 0.199- 29 1.02 71 0.494 0.271 0.188- 30 1.02 72 0.533 0.212 0.195- 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) 0.371309290 0.580113800 0.411315600 0.366963270 0.468249480 0.556681390 0.464179770 0.510674660 0.392230230 0.619505770 0.612572160 0.351694710 0.587467310 0.518096240 0.503984300 0.632011640 0.718109540 0.505390470 0.348030700 0.553457290 0.522003250 0.432962080 0.590891920 0.406900160 0.242645800 0.556195550 0.556279210 0.200479160 0.469810370 0.697887410 0.223496810 0.410396480 0.515397460 0.576444890 0.550046870 0.389091660 0.613867510 0.701046610 0.388168450 0.570784860 0.425160340 0.249083890 0.539665970 0.290765010 0.315498150 0.637826070 0.321754700 0.317303620 0.361171530 0.610206290 0.598010390 0.293025340 0.551575240 0.515064160 0.445902470 0.625941040 0.505762100 0.445996020 0.642302330 0.323775720 0.526218970 0.585818180 0.383667970 0.577189060 0.485574250 0.321998110 0.559006930 0.715884460 0.376627940 0.641718940 0.750354040 0.318361690 0.222930890 0.478095140 0.590430590 0.217435630 0.431823210 0.405053040 0.150050460 0.508862090 0.717952900 0.583283770 0.347106410 0.292074240 0.678933700 0.367852060 0.266215280 0.515646630 0.247592300 0.228688430 0.361298050 0.544362640 0.358991900 0.355679730 0.628464440 0.394298940 0.391039590 0.628637660 0.588387180 0.358247600 0.429674570 0.507359900 0.351259410 0.454455790 0.620403060 0.403305320 0.467040360 0.566664040 0.500232630 0.520271970 0.389064210 0.454610440 0.486441960 0.329212760 0.458074400 0.475148660 0.446711130 0.476648790 0.640537780 0.511990140 0.477953660 0.645132880 0.312417540 0.240894800 0.600405670 0.636540370 0.213762250 0.584341480 0.484628050 0.193762430 0.396732780 0.712162380 0.232018780 0.499013770 0.763909670 0.266806280 0.373910720 0.521211460 0.185921950 0.365714730 0.541962260 0.244429240 0.446253610 0.368875440 0.189396980 0.454987430 0.382738230 0.149271610 0.558447740 0.733054310 0.122002960 0.495119810 0.684469310 0.652922170 0.594228270 0.370474990 0.618771540 0.613360640 0.278019670 0.528399400 0.634752550 0.378739830 0.619588010 0.491526010 0.506659330 0.561379240 0.482544900 0.524311350 0.588391560 0.558608080 0.553588940 0.626753370 0.770882340 0.523568730 0.667605370 0.706713260 0.514769190 0.613035920 0.687555260 0.553150970 0.548581720 0.761750430 0.373779890 0.659546020 0.786121970 0.343461860 0.523133870 0.423281290 0.220350540 0.599993910 0.441252390 0.171567240 0.559627350 0.240098800 0.376768710 0.502923950 0.328771150 0.358820970 0.647124950 0.327806700 0.414813330 0.641612930 0.250326670 0.289247690 0.692108360 0.408745440 0.296496860 0.681877860 0.370919690 0.198841840 0.493592020 0.271010940 0.187693430 0.533184690 0.212254990 0.194781480 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) 0.37130929 0.58011380 0.41131560 0.36696327 0.46824948 0.55668139 0.46417977 0.51067466 0.39223023 0.61950577 0.61257216 0.35169471 0.58746731 0.51809624 0.50398430 0.63201164 0.71810954 0.50539047 0.34803070 0.55345729 0.52200325 0.43296208 0.59089192 0.40690016 0.24264580 0.55619555 0.55627921 0.20047916 0.46981037 0.69788741 0.22349681 0.41039648 0.51539746 0.57644489 0.55004687 0.38909166 0.61386751 0.70104661 0.38816845 0.57078486 0.42516034 0.24908389 0.53966597 0.29076501 0.31549815 0.63782607 0.32175470 0.31730362 0.36117153 0.61020629 0.59801039 0.29302534 0.55157524 0.51506416 0.44590247 0.62594104 0.50576210 0.44599602 0.64230233 0.32377572 0.52621897 0.58581818 0.38366797 0.57718906 0.48557425 0.32199811 0.55900693 0.71588446 0.37662794 0.64171894 0.75035404 0.31836169 0.22293089 0.47809514 0.59043059 0.21743563 0.43182321 0.40505304 0.15005046 0.50886209 0.71795290 0.58328377 0.34710641 0.29207424 0.67893370 0.36785206 0.26621528 0.51564663 0.24759230 0.22868843 0.36129805 0.54436264 0.35899190 0.35567973 0.62846444 0.39429894 0.39103959 0.62863766 0.58838718 0.35824760 0.42967457 0.50735990 0.35125941 0.45445579 0.62040306 0.40330532 0.46704036 0.56666404 0.50023263 0.52027197 0.38906421 0.45461044 0.48644196 0.32921276 0.45807440 0.47514866 0.44671113 0.47664879 0.64053778 0.51199014 0.47795366 0.64513288 0.31241754 0.24089480 0.60040567 0.63654037 0.21376225 0.58434148 0.48462805 0.19376243 0.39673278 0.71216238 0.23201878 0.49901377 0.76390967 0.26680628 0.37391072 0.52121146 0.18592195 0.36571473 0.54196226 0.24442924 0.44625361 0.36887544 0.18939698 0.45498743 0.38273823 0.14927161 0.55844774 0.73305431 0.12200296 0.49511981 0.68446931 0.65292217 0.59422827 0.37047499 0.61877154 0.61336064 0.27801967 0.52839940 0.63475255 0.37873983 0.61958801 0.49152601 0.50665933 0.56137924 0.48254490 0.52431135 0.58839156 0.55860808 0.55358894 0.62675337 0.77088234 0.52356873 0.66760537 0.70671326 0.51476919 0.61303592 0.68755526 0.55315097 0.54858172 0.76175043 0.37377989 0.65954602 0.78612197 0.34346186 0.52313387 0.42328129 0.22035054 0.59999391 0.44125239 0.17156724 0.55962735 0.24009880 0.37676871 0.50292395 0.32877115 0.35882097 0.64712495 0.32780670 0.41481333 0.64161293 0.25032667 0.28924769 0.69210836 0.40874544 0.29649686 0.68187786 0.37091969 0.19884184 0.49359202 0.27101094 0.18769343 0.53318469 0.21225499 0.19478148 position of ions in cartesian coordinates (Angst): 11.13927870 11.60227600 6.16973400 11.00889810 9.36498960 8.35022085 13.92539310 10.21349320 5.88345345 18.58517310 12.25144320 5.27542065 17.62401930 10.36192480 7.55976450 18.96034920 14.36219080 7.58085705 10.44092100 11.06914580 7.83004875 12.98886240 11.81783840 6.10350240 7.27937400 11.12391100 8.34418815 6.01437480 9.39620740 10.46831115 6.70490430 8.20792960 7.73096190 17.29334670 11.00093740 5.83637490 18.41602530 14.02093220 5.82252675 17.12354580 8.50320680 3.73625835 16.18997910 5.81530020 4.73247225 19.13478210 6.43509400 4.75955430 10.83514590 12.20412580 8.97015585 8.79076020 11.03150480 7.72596240 13.37707410 12.51882080 7.58643150 13.37988060 12.84604660 4.85663580 15.78656910 11.71636360 5.75501955 17.31567180 9.71148500 4.82997165 16.77020790 14.31768920 5.64941910 19.25156820 15.00708080 4.77542535 6.68792670 9.56190280 8.85645885 6.52306890 8.63646420 6.07579560 4.50151380 10.17724180 10.76929350 17.49851310 6.94212820 4.38111360 20.36801100 7.35704120 3.99322920 15.46939890 4.95184600 3.43032645 10.83894150 10.88725280 5.38487850 10.67039190 12.56928880 5.91448410 11.73118770 12.57275320 8.82580770 10.74742800 8.59349140 7.61039850 10.53778230 9.08911580 9.30604590 12.09915960 9.34080720 8.49996060 15.00697890 10.40543940 5.83596315 13.63831320 9.72883920 4.93819140 13.74223200 9.50297320 6.70066695 14.29946370 12.81075560 7.67985210 14.33860980 12.90265760 4.68626310 7.22684400 12.00811340 9.54810555 6.41286750 11.68682960 7.26942075 5.81287290 7.93465560 10.68243570 6.96056340 9.98027540 11.45864505 8.00418840 7.47821440 7.81817190 5.57765850 7.31429460 8.12943390 7.33287720 8.92507220 5.53313160 5.68190940 9.09974860 5.74107345 4.47814830 11.16895480 10.99581465 3.66008880 9.90239620 10.26703965 19.58766510 11.88456540 5.55712485 18.56314620 12.26721280 4.17029505 15.85198200 12.69505100 5.68109745 18.58764030 9.83052020 7.59988995 16.84137720 9.65089800 7.86467025 17.65174680 11.17216160 8.30383410 18.80260110 15.41764680 7.85353095 20.02816110 14.13426520 7.72153785 18.39107760 13.75110520 8.29726455 16.45745160 15.23500860 5.60669835 19.78638060 15.72243940 5.15192790 15.69401610 8.46562580 3.30525810 17.99981730 8.82504780 2.57350860 16.78882050 4.80197600 5.65153065 15.08771850 6.57542300 5.38231455 19.41374850 6.55613400 6.22219995 19.24838790 5.00653340 4.33871535 20.76325080 8.17490880 4.44745290 20.45633580 7.41839380 2.98262760 14.80776060 5.42021880 2.81540145 15.99554070 4.24509980 2.92172220 -------------------------------------------------------------------------------------------------------- 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 1508446. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2380 Maximum index for augmentation-charges 4253 (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 : 306 total energy-change (2. order) : 0.1632779E+04 (-0.4228475E+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 = 16737.66437464 -Hartree energ DENC = -22250.42046495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.77290486 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01610180 eigenvalues EBANDS = -925.10399974 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1632.77886878 eV energy without entropy = 1632.76276699 energy(sigma->0) = 1632.77350152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1322999E+04 (-0.1244568E+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 = 16737.66437464 -Hartree energ DENC = -22250.42046495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.77290486 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03123658 eigenvalues EBANDS = -2248.11847541 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 309.77952789 eV energy without entropy = 309.74829132 energy(sigma->0) = 309.76911570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6649779E+03 (-0.6612372E+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 = 16737.66437464 -Hartree energ DENC = -22250.42046495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.77290486 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01723713 eigenvalues EBANDS = -2913.08233434 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.19833048 eV energy without entropy = -355.21556761 energy(sigma->0) = -355.20407619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7689305E+02 (-0.7659226E+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 = 16737.66437464 -Hartree energ DENC = -22250.42046495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.77290486 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03369641 eigenvalues EBANDS = -2989.99184071 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.09137756 eV energy without entropy = -432.12507398 energy(sigma->0) = -432.10260970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1742118E+01 (-0.1738901E+01) number of electron 184.0000125 magnetization augmentation part 8.2875566 magnetization Broyden mixing: rms(total) = 0.42634E+01 rms(broyden)= 0.42609E+01 rms(prec ) = 0.44233E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16737.66437464 -Hartree energ DENC = -22250.42046495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.77290486 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03415039 eigenvalues EBANDS = -2991.73441263 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.83349551 eV energy without entropy = -433.86764590 energy(sigma->0) = -433.84487898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4600594E+02 (-0.1484395E+02) number of electron 184.0000101 magnetization augmentation part 6.4059187 magnetization Broyden mixing: rms(total) = 0.20794E+01 rms(broyden)= 0.20786E+01 rms(prec ) = 0.21175E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1556 1.1556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16737.66437464 -Hartree energ DENC = -22674.68858199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.93550661 PAW double counting = 10131.06373181 -9985.56691818 entropy T*S EENTRO = 0.04383657 eigenvalues EBANDS = -2541.52120916 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.82755410 eV energy without entropy = -387.87139067 energy(sigma->0) = -387.84216629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.3501246E+01 (-0.1295997E+01) number of electron 184.0000099 magnetization augmentation part 6.1051258 magnetization Broyden mixing: rms(total) = 0.10393E+01 rms(broyden)= 0.10390E+01 rms(prec ) = 0.10643E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2923 1.2923 1.2923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16737.66437464 -Hartree energ DENC = -22816.21831621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.16139925 PAW double counting = 15065.30509299 -14920.54482424 entropy T*S EENTRO = 0.04805737 eigenvalues EBANDS = -2403.98379794 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.32630855 eV energy without entropy = -384.37436592 energy(sigma->0) = -384.34232767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1419590E+01 (-0.2575171E+00) number of electron 184.0000100 magnetization augmentation part 6.2055339 magnetization Broyden mixing: rms(total) = 0.42384E+00 rms(broyden)= 0.42379E+00 rms(prec ) = 0.44253E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4834 2.2947 1.0777 1.0777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16737.66437464 -Hartree energ DENC = -22886.96963475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.06783024 PAW double counting = 17277.70758244 -17133.14476296 entropy T*S EENTRO = 0.01416510 eigenvalues EBANDS = -2335.48797888 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90671859 eV energy without entropy = -382.92088369 energy(sigma->0) = -382.91144029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5694050E+00 (-0.6575962E-01) number of electron 184.0000099 magnetization augmentation part 6.1737817 magnetization Broyden mixing: rms(total) = 0.94544E-01 rms(broyden)= 0.94480E-01 rms(prec ) = 0.11462E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3999 2.2693 1.0324 1.0324 1.2655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16737.66437464 -Hartree energ DENC = -22970.99989100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.32537627 PAW double counting = 18990.57894904 -18846.33246423 entropy T*S EENTRO = 0.02111979 eigenvalues EBANDS = -2254.83648364 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.33731354 eV energy without entropy = -382.35843333 energy(sigma->0) = -382.34435347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5721184E-01 (-0.1249041E-01) number of electron 184.0000098 magnetization augmentation part 6.1634877 magnetization Broyden mixing: rms(total) = 0.69289E-01 rms(broyden)= 0.69242E-01 rms(prec ) = 0.85717E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3600 2.1976 0.8554 1.0866 1.0866 1.5736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16737.66437464 -Hartree energ DENC = -22992.07486866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.81400192 PAW double counting = 19024.75065191 -18880.44947606 entropy T*S EENTRO = 0.03115809 eigenvalues EBANDS = -2234.25764913 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.28010170 eV energy without entropy = -382.31125979 energy(sigma->0) = -382.29048773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.2611368E-01 (-0.6725451E-02) number of electron 184.0000099 magnetization augmentation part 6.1630291 magnetization Broyden mixing: rms(total) = 0.68134E-01 rms(broyden)= 0.67953E-01 rms(prec ) = 0.81831E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2254 2.2288 1.5362 1.0923 1.0923 0.8610 0.5421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16737.66437464 -Hartree energ DENC = -23008.24591824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08480675 PAW double counting = 19016.15928566 -18871.79520332 entropy T*S EENTRO = 0.02952514 eigenvalues EBANDS = -2218.39256424 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.25398802 eV energy without entropy = -382.28351317 energy(sigma->0) = -382.26382974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) : 0.1016137E-01 (-0.8201681E-02) number of electron 184.0000099 magnetization augmentation part 6.1620349 magnetization Broyden mixing: rms(total) = 0.41504E-01 rms(broyden)= 0.41246E-01 rms(prec ) = 0.56054E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3019 2.3438 2.3438 1.1100 1.1100 0.9261 0.9261 0.3538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16737.66437464 -Hartree energ DENC = -23014.19927102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20077723 PAW double counting = 19024.28331396 -18879.90930821 entropy T*S EENTRO = 0.03119823 eigenvalues EBANDS = -2212.55661708 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.24382665 eV energy without entropy = -382.27502488 energy(sigma->0) = -382.25422606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1629086E-01 (-0.3245026E-02) number of electron 184.0000099 magnetization augmentation part 6.1613158 magnetization Broyden mixing: rms(total) = 0.24744E-01 rms(broyden)= 0.24659E-01 rms(prec ) = 0.35938E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3383 2.7723 2.6140 1.0703 0.9974 0.9974 0.9607 0.9607 0.3336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16737.66437464 -Hartree energ DENC = -23034.76590466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53300327 PAW double counting = 19009.69918714 -18865.27198611 entropy T*S EENTRO = 0.03082300 eigenvalues EBANDS = -2192.35873866 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.22753579 eV energy without entropy = -382.25835879 energy(sigma->0) = -382.23781012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.7622278E-03 (-0.1395966E-02) number of electron 184.0000098 magnetization augmentation part 6.1574681 magnetization Broyden mixing: rms(total) = 0.19193E-01 rms(broyden)= 0.19189E-01 rms(prec ) = 0.26507E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4026 3.3346 2.5337 1.3273 1.3273 1.0201 1.0201 0.8600 0.8600 0.3398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16737.66437464 -Hartree energ DENC = -23049.42313788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75099308 PAW double counting = 18997.33234842 -18852.88522371 entropy T*S EENTRO = 0.03139925 eigenvalues EBANDS = -2177.93923295 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.22677356 eV energy without entropy = -382.25817281 energy(sigma->0) = -382.23723998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1205076E-01 (-0.9847789E-03) number of electron 184.0000098 magnetization augmentation part 6.1556217 magnetization Broyden mixing: rms(total) = 0.10331E-01 rms(broyden)= 0.10267E-01 rms(prec ) = 0.14969E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4691 3.8698 2.4493 1.8349 1.3298 1.0099 1.0099 1.1070 0.8704 0.8704 0.3399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16737.66437464 -Hartree energ DENC = -23061.47225885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.84691570 PAW double counting = 18968.36003132 -18823.90099804 entropy T*S EENTRO = 0.03286938 eigenvalues EBANDS = -2166.01146405 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.23882431 eV energy without entropy = -382.27169369 energy(sigma->0) = -382.24978077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1201044E-01 (-0.3855068E-03) number of electron 184.0000098 magnetization augmentation part 6.1557890 magnetization Broyden mixing: rms(total) = 0.87845E-02 rms(broyden)= 0.87699E-02 rms(prec ) = 0.11177E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5369 4.6209 2.3983 2.3184 1.1769 1.1769 1.1159 1.1159 0.9398 0.8516 0.8516 0.3397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16737.66437464 -Hartree energ DENC = -23069.12873058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89674411 PAW double counting = 18960.74617064 -18816.28372388 entropy T*S EENTRO = 0.03364627 eigenvalues EBANDS = -2158.42102155 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.25083475 eV energy without entropy = -382.28448102 energy(sigma->0) = -382.26205018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.9125187E-02 (-0.1185615E-03) number of electron 184.0000098 magnetization augmentation part 6.1556130 magnetization Broyden mixing: rms(total) = 0.66480E-02 rms(broyden)= 0.66466E-02 rms(prec ) = 0.80893E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5995 5.3123 2.4883 2.4642 1.3080 1.3080 1.1787 1.0431 1.0431 0.9600 0.8744 0.8744 0.3398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16737.66437464 -Hartree energ DENC = -23073.46497357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.91270295 PAW double counting = 18957.77694297 -18813.31217912 entropy T*S EENTRO = 0.03358043 eigenvalues EBANDS = -2154.11211383 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.25995994 eV energy without entropy = -382.29354037 energy(sigma->0) = -382.27115342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.7364025E-02 (-0.6910850E-04) number of electron 184.0000098 magnetization augmentation part 6.1556948 magnetization Broyden mixing: rms(total) = 0.31372E-02 rms(broyden)= 0.31177E-02 rms(prec ) = 0.42361E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6624 6.0336 2.8213 2.3645 1.6200 1.3505 1.1144 1.1144 1.1187 1.1187 0.8827 0.8827 0.8501 0.3398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16737.66437464 -Hartree energ DENC = -23075.60185313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.91142811 PAW double counting = 18960.17243411 -18815.70592021 entropy T*S EENTRO = 0.03311896 eigenvalues EBANDS = -2151.98261203 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.26732397 eV energy without entropy = -382.30044293 energy(sigma->0) = -382.27836362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7061192E-02 (-0.4513647E-04) number of electron 184.0000098 magnetization augmentation part 6.1554690 magnetization Broyden mixing: rms(total) = 0.25935E-02 rms(broyden)= 0.25869E-02 rms(prec ) = 0.33482E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6566 6.1845 3.0827 2.4155 1.6378 1.6378 1.1010 1.1010 1.0494 1.0494 0.9117 0.9117 0.8851 0.8851 0.3398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16737.66437464 -Hartree energ DENC = -23076.86694808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.90432103 PAW double counting = 18964.17058342 -18819.70348664 entropy T*S EENTRO = 0.03220602 eigenvalues EBANDS = -2150.71714114 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.27438516 eV energy without entropy = -382.30659118 energy(sigma->0) = -382.28512050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.1928106E-02 (-0.1551202E-04) number of electron 184.0000098 magnetization augmentation part 6.1552607 magnetization Broyden mixing: rms(total) = 0.25122E-02 rms(broyden)= 0.25087E-02 rms(prec ) = 0.33198E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5571 6.1784 3.0928 2.4090 1.6337 1.6337 1.0997 1.0997 1.0661 1.0661 0.9105 0.9105 0.8694 0.8694 0.3398 0.1781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16737.66437464 -Hartree energ DENC = -23077.07154414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.90215607 PAW double counting = 18965.47894263 -18821.01208916 entropy T*S EENTRO = 0.03137034 eigenvalues EBANDS = -2150.51122924 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.27631326 eV energy without entropy = -382.30768360 energy(sigma->0) = -382.28677004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.1875645E-03 (-0.2004961E-05) number of electron 184.0000098 magnetization augmentation part 6.1552756 magnetization Broyden mixing: rms(total) = 0.25186E-02 rms(broyden)= 0.25181E-02 rms(prec ) = 0.33626E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5069 6.1569 3.1049 2.4258 1.6300 1.6300 1.1341 1.1341 1.0789 1.0789 0.8997 0.8997 0.8522 0.8522 0.3398 0.4470 0.4470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16737.66437464 -Hartree energ DENC = -23077.06051678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.90140836 PAW double counting = 18965.43353945 -18820.96658008 entropy T*S EENTRO = 0.03117846 eigenvalues EBANDS = -2150.52161046 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.27650083 eV energy without entropy = -382.30767928 energy(sigma->0) = -382.28689365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1323380E-03 (-0.2464166E-06) number of electron 184.0000098 magnetization augmentation part 6.1552809 magnetization Broyden mixing: rms(total) = 0.25846E-02 rms(broyden)= 0.25845E-02 rms(prec ) = 0.34418E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6458 6.5505 2.5607 3.2323 2.3950 1.6266 1.6266 0.3398 1.1918 1.0616 1.0616 1.0400 1.0400 0.8670 0.8421 0.8421 0.8501 0.8501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16737.66437464 -Hartree energ DENC = -23077.05437895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.90114025 PAW double counting = 18965.64101676 -18821.17405179 entropy T*S EENTRO = 0.03104633 eigenvalues EBANDS = -2150.52748599 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.27663317 eV energy without entropy = -382.30767949 energy(sigma->0) = -382.28698194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.4570744E-04 (-0.1351315E-04) number of electron 184.0000098 magnetization augmentation part 6.1552044 magnetization Broyden mixing: rms(total) = 0.33178E-02 rms(broyden)= 0.33027E-02 rms(prec ) = 0.36216E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5998 6.6450 2.7154 3.2835 2.3682 1.8197 1.3490 1.3490 1.1073 1.1073 1.0801 1.0801 0.8440 0.8520 0.8520 0.7529 0.7529 0.3398 0.4982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16737.66437464 -Hartree energ DENC = -23077.38487310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.90254730 PAW double counting = 18965.72122017 -18821.25430906 entropy T*S EENTRO = 0.03361839 eigenvalues EBANDS = -2150.20096281 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.27667887 eV energy without entropy = -382.31029726 energy(sigma->0) = -382.28788500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.7351737E-03 (-0.1150969E-04) number of electron 184.0000098 magnetization augmentation part 6.1552676 magnetization Broyden mixing: rms(total) = 0.20681E-02 rms(broyden)= 0.20662E-02 rms(prec ) = 0.24158E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6361 7.1731 2.6132 3.6144 2.3254 2.2272 1.4152 1.4152 0.8494 0.8494 0.3398 1.0858 1.0858 0.9991 0.9991 0.8970 0.8970 0.9077 0.6958 0.6958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16737.66437464 -Hartree energ DENC = -23077.43774227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.90063772 PAW double counting = 18965.63758075 -18821.17043528 entropy T*S EENTRO = 0.03379230 eigenvalues EBANDS = -2150.14732751 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.27741405 eV energy without entropy = -382.31120635 energy(sigma->0) = -382.28867815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.2283798E-02 (-0.1301270E-04) number of electron 184.0000098 magnetization augmentation part 6.1553780 magnetization Broyden mixing: rms(total) = 0.10148E-02 rms(broyden)= 0.10139E-02 rms(prec ) = 0.13205E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6585 7.5289 3.8698 2.5692 2.4100 2.4100 1.4848 1.4848 0.8864 0.8864 1.2503 1.0299 1.0299 1.0678 1.0678 0.3398 0.8536 0.8536 0.8192 0.6640 0.6640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16737.66437464 -Hartree energ DENC = -23077.66399191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89553408 PAW double counting = 18966.50739498 -18822.03971007 entropy T*S EENTRO = 0.03364192 eigenvalues EBANDS = -2149.91864708 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.27969785 eV energy without entropy = -382.31333977 energy(sigma->0) = -382.29091182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1208207E-02 (-0.6056036E-05) number of electron 184.0000098 magnetization augmentation part 6.1553398 magnetization Broyden mixing: rms(total) = 0.13765E-02 rms(broyden)= 0.13760E-02 rms(prec ) = 0.15469E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6909 7.8305 4.1778 2.5691 2.5785 2.5785 1.6647 1.6647 0.8395 0.8395 0.3398 1.1614 1.1614 1.0192 1.0192 0.9714 0.9714 1.0646 0.8265 0.8265 0.7027 0.7027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16737.66437464 -Hartree energ DENC = -23077.75284774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89355659 PAW double counting = 18966.16692087 -18821.69916015 entropy T*S EENTRO = 0.03359264 eigenvalues EBANDS = -2149.82904849 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.28090605 eV energy without entropy = -382.31449869 energy(sigma->0) = -382.29210360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.6882552E-03 (-0.2404316E-05) number of electron 184.0000098 magnetization augmentation part 6.1553135 magnetization Broyden mixing: rms(total) = 0.12652E-02 rms(broyden)= 0.12651E-02 rms(prec ) = 0.13843E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7149 8.1627 4.5600 2.5965 2.6521 2.6521 1.5969 1.5969 0.8781 0.8781 0.3398 1.3376 1.1456 1.1456 1.1434 1.1434 1.0103 1.0103 0.8489 0.8489 0.8391 0.6711 0.6711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16737.66437464 -Hartree energ DENC = -23077.82174009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89286481 PAW double counting = 18966.00620032 -18821.53835488 entropy T*S EENTRO = 0.03364730 eigenvalues EBANDS = -2149.76029200 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.28159431 eV energy without entropy = -382.31524161 energy(sigma->0) = -382.29281007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.3086967E-03 (-0.2247773E-05) number of electron 184.0000098 magnetization augmentation part 6.1552839 magnetization Broyden mixing: rms(total) = 0.75008E-03 rms(broyden)= 0.74860E-03 rms(prec ) = 0.81830E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6681 8.1548 4.5637 2.6024 2.6710 2.6710 1.6315 1.3898 1.3898 1.2654 1.2654 0.8887 0.8887 1.0671 1.0671 0.9797 0.9797 0.3398 0.8526 0.8526 0.8320 0.7136 0.7136 0.5861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16737.66437464 -Hartree energ DENC = -23077.87374442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89281615 PAW double counting = 18965.57521139 -18821.10747925 entropy T*S EENTRO = 0.03388915 eigenvalues EBANDS = -2149.70867626 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.28190300 eV energy without entropy = -382.31579216 energy(sigma->0) = -382.29319939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.8455516E-04 (-0.3080519E-06) number of electron 184.0000098 magnetization augmentation part 6.1552718 magnetization Broyden mixing: rms(total) = 0.55662E-03 rms(broyden)= 0.55622E-03 rms(prec ) = 0.61784E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7169 8.3584 5.0531 2.6151 2.8421 2.6083 1.6807 1.6807 1.4173 1.4173 0.8686 0.8686 1.1801 1.1801 0.3398 1.1287 1.1287 0.9871 0.9871 0.9812 0.8449 0.8449 0.8361 0.6786 0.6786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16737.66437464 -Hartree energ DENC = -23077.88184852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89292242 PAW double counting = 18965.33795093 -18820.87028221 entropy T*S EENTRO = 0.03394274 eigenvalues EBANDS = -2149.70075315 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.28198756 eV energy without entropy = -382.31593030 energy(sigma->0) = -382.29330181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.1576330E-03 (-0.4841882E-06) number of electron 184.0000098 magnetization augmentation part 6.1552497 magnetization Broyden mixing: rms(total) = 0.22561E-03 rms(broyden)= 0.22356E-03 rms(prec ) = 0.26555E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7240 8.4728 5.3636 2.6184 2.8873 2.6120 2.1918 1.4672 1.4672 1.4937 0.8721 0.8721 1.1470 1.1470 1.1705 1.1705 0.3398 0.9797 0.9797 0.9765 0.9765 0.8446 0.8446 0.8028 0.7019 0.7019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16737.66437464 -Hartree energ DENC = -23077.91562324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89295065 PAW double counting = 18965.19989305 -18820.73231117 entropy T*S EENTRO = 0.03411896 eigenvalues EBANDS = -2149.66725368 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.28214519 eV energy without entropy = -382.31626415 energy(sigma->0) = -382.29351818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9385741E-04 (-0.3688114E-06) number of electron 184.0000098 magnetization augmentation part 6.1552350 magnetization Broyden mixing: rms(total) = 0.28497E-03 rms(broyden)= 0.28437E-03 rms(prec ) = 0.30347E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7428 8.5309 5.6539 2.6197 3.1220 2.5269 2.5269 1.6134 1.6134 1.3007 1.3007 0.8713 0.8713 1.1781 1.1781 0.3398 1.1268 1.1268 1.0248 1.0248 1.0674 0.8673 0.8673 0.8461 0.7371 0.6888 0.6888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16737.66437464 -Hartree energ DENC = -23077.93446880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89317700 PAW double counting = 18965.17697828 -18820.70949069 entropy T*S EENTRO = 0.03416871 eigenvalues EBANDS = -2149.64868377 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.28223905 eV energy without entropy = -382.31640776 energy(sigma->0) = -382.29362862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3261972E-04 (-0.1438058E-06) number of electron 184.0000098 magnetization augmentation part 6.1552507 magnetization Broyden mixing: rms(total) = 0.29114E-03 rms(broyden)= 0.29103E-03 rms(prec ) = 0.30829E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7475 8.6111 5.7920 2.6194 3.0136 2.3451 2.3451 2.0963 1.7774 0.8714 0.8714 1.3068 1.3068 1.2022 1.2022 1.3220 1.3220 0.3398 1.1737 1.0071 1.0071 0.8984 0.8984 0.8181 0.8181 0.8313 0.6926 0.6926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16737.66437464 -Hartree energ DENC = -23077.93358125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89301398 PAW double counting = 18965.25342858 -18820.78592234 entropy T*S EENTRO = 0.03420817 eigenvalues EBANDS = -2149.64949904 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.28227167 eV energy without entropy = -382.31647984 energy(sigma->0) = -382.29367439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.2906465E-04 (-0.1168443E-06) number of electron 184.0000098 magnetization augmentation part 6.1552650 magnetization Broyden mixing: rms(total) = 0.13157E-03 rms(broyden)= 0.13106E-03 rms(prec ) = 0.13952E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7849 8.7483 6.3392 2.6196 3.8332 2.5700 2.3882 2.3882 1.5220 1.5220 1.2259 1.2259 0.8719 0.8719 1.2451 1.2451 1.1514 1.1514 0.3398 1.0506 1.0506 0.9689 0.9689 0.8510 0.8510 0.8425 0.7514 0.6916 0.6916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16737.66437464 -Hartree energ DENC = -23077.93134661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89291025 PAW double counting = 18965.43334941 -18820.96580783 entropy T*S EENTRO = 0.03413866 eigenvalues EBANDS = -2149.65162484 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.28230073 eV energy without entropy = -382.31643939 energy(sigma->0) = -382.29368029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1015142E-04 (-0.7440230E-07) number of electron 184.0000098 magnetization augmentation part 6.1552621 magnetization Broyden mixing: rms(total) = 0.11195E-03 rms(broyden)= 0.11186E-03 rms(prec ) = 0.12004E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7328 8.7404 6.3565 2.6195 3.8205 2.5804 2.2981 2.2981 1.5771 1.5771 1.2405 1.2405 0.8720 0.8720 1.2890 1.2890 1.1516 1.1516 0.3398 1.0421 1.0421 0.9666 0.9666 0.8455 0.8455 0.8279 0.7494 0.6923 0.6923 0.2682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16737.66437464 -Hartree energ DENC = -23077.93826181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89304692 PAW double counting = 18965.39585095 -18820.92832041 entropy T*S EENTRO = 0.03417192 eigenvalues EBANDS = -2149.64487869 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.28231089 eV energy without entropy = -382.31648281 energy(sigma->0) = -382.29370153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.1249220E-05 (-0.2852670E-07) number of electron 184.0000098 magnetization augmentation part 6.1552621 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16737.66437464 -Hartree energ DENC = -23077.93802556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89307740 PAW double counting = 18965.37344349 -18820.90592378 entropy T*S EENTRO = 0.03415368 eigenvalues EBANDS = -2149.64511760 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.28231213 eV energy without entropy = -382.31646581 energy(sigma->0) = -382.29369669 -------------------------------------------------------------------------------------------------------- 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 -57.1655 2 -57.1621 3 -56.6382 4 -58.1051 5 -57.9762 6 -58.4076 7 -92.8349 8 -92.8362 9 -93.0542 10 -92.8585 11 -92.8278 12 -93.7897 13 -94.0072 14 -93.4593 15 -93.0614 16 -93.1999 17 -79.1597 18 -79.6273 19 -79.8937 20 -79.6038 21 -80.4471 22 -80.2469 23 -81.0254 24 -80.6605 25 -71.9916 26 -72.2100 27 -72.3651 28 -72.2342 29 -72.7238 30 -72.4306 31 -41.2533 32 -41.1835 33 -43.2560 34 -40.9760 35 -40.9483 36 -40.9846 37 -40.9404 38 -40.6962 39 -40.6845 40 -44.2873 41 -44.0577 42 -39.8325 43 -39.7394 44 -39.8901 45 -39.8781 46 -39.7912 47 -39.8516 48 -42.9249 49 -42.9475 50 -43.0541 51 -43.0717 52 -42.1875 53 -42.1227 54 -44.4954 55 -41.7668 56 -41.6905 57 -41.8155 58 -42.2154 59 -42.1854 60 -42.1747 61 -45.2956 62 -45.0726 63 -40.1772 64 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cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4551.05579 6038.25277 6148.34347 1440.94591 1004.42447 -2215.16186 Hartree 6262.23624 8114.90745 8700.79612 1176.56215 833.39167 -2032.66397 E(xc) -723.41628 -724.24269 -725.64346 0.84986 0.37362 -0.19734 Local -12747.05744-16129.55414-16885.72861 -2589.73459 -1811.26767 4252.85901 n-local -65.21341 -62.72778 -66.30491 0.11944 0.61990 0.57813 augment 8.08872 9.64695 13.45168 -1.43943 -1.07746 -0.16868 Kinetic 2695.45907 2733.92311 2791.33152 -23.17123 -26.73308 -5.25832 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.0845649 -7.0315776 -10.9914443 4.1320970 -0.2685625 -0.0130340 in kB -1.0831724 -1.2517594 -1.9566936 0.7355947 -0.0478094 -0.0023203 external PRESSURE = -1.4305418 kB Pullay 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0.288E+01 -.780E+01 0.426E+00 -.286E-04 0.158E-04 -.800E-05 -.835E+02 -.967E+02 -.178E+02 0.882E+02 0.103E+03 0.207E+02 -.467E+01 -.620E+01 -.298E+01 -.404E-04 -.705E-04 -.381E-04 0.363E+02 0.116E+02 0.464E+02 -.392E+02 -.116E+02 -.473E+02 0.297E+01 0.345E-01 0.896E+00 -.518E-04 0.807E-04 -.469E-04 -.322E+02 -.382E+01 0.645E+02 0.340E+02 0.449E+01 -.669E+02 -.181E+01 -.666E+00 0.242E+01 0.148E-05 0.653E-04 -.659E-04 -.122E+02 0.537E+02 -.350E+02 0.134E+02 -.558E+02 0.369E+02 -.117E+01 0.211E+01 -.191E+01 0.103E-04 -.104E-04 0.103E-03 0.361E+02 0.186E+02 -.235E+02 -.384E+02 -.170E+02 0.249E+02 0.233E+01 -.157E+01 -.139E+01 -.585E-04 0.388E-04 0.905E-04 -.376E+02 0.245E+02 -.495E+02 0.381E+02 -.243E+02 0.525E+02 -.568E+00 -.218E+00 -.301E+01 0.176E-04 -.407E-06 0.650E-04 -.323E+02 0.598E+02 0.872E+01 0.326E+02 -.627E+02 -.957E+01 -.267E+00 0.294E+01 0.843E+00 0.207E-04 -.916E-08 0.132E-04 -.757E+02 -.480E+02 -.250E+02 0.786E+02 0.538E+02 0.283E+02 -.289E+01 -.577E+01 -.327E+01 0.233E-04 0.418E-04 0.196E-04 -.477E+02 0.611E+01 0.875E+02 0.484E+02 -.573E+01 -.947E+02 -.686E+00 -.382E+00 0.719E+01 0.105E-04 0.262E-04 -.543E-04 0.604E+02 -.513E+01 0.609E+02 -.652E+02 0.838E+01 -.651E+02 0.476E+01 -.326E+01 0.429E+01 -.188E-03 0.141E-03 -.184E-03 -.308E+02 0.775E+02 0.505E+02 0.345E+02 -.826E+02 -.541E+02 -.366E+01 0.507E+01 0.354E+01 0.129E-03 -.169E-03 -.156E-03 ----------------------------------------------------------------------------------------------- -.102E+03 -.651E+02 0.576E+01 -.291E-12 -.298E-12 0.853E-13 0.102E+03 0.650E+02 -.574E+01 -.184E-02 0.147E-02 0.885E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.13928 11.60228 6.16973 -0.038621 0.079453 -0.022264 11.00890 9.36499 8.35022 0.008317 0.002956 0.025511 13.92539 10.21349 5.88345 -0.762742 -1.241561 0.126733 18.58517 12.25144 5.27542 -0.005316 0.000899 -0.008040 17.62402 10.36192 7.55976 -0.040759 0.008253 -0.008242 18.96035 14.36219 7.58086 -0.016660 -0.002023 -0.013759 10.44092 11.06915 7.83005 -0.000501 -0.045085 -0.024005 12.98886 11.81784 6.10350 0.099612 -0.588494 0.052862 7.27937 11.12391 8.34419 -0.020352 -0.033332 0.000653 6.01437 9.39621 10.46831 -0.001253 0.012067 -0.018203 6.70490 8.20793 7.73096 0.010010 0.030130 -0.014173 17.29335 11.00094 5.83637 0.736132 -0.083869 0.018582 18.41603 14.02093 5.82253 0.124293 0.019003 0.006128 17.12355 8.50321 3.73626 -0.081935 -0.055150 -0.058017 16.18998 5.81530 4.73247 -0.052443 -0.012589 0.020190 19.13478 6.43509 4.75955 -0.016644 -0.013719 0.023123 10.83515 12.20413 8.97016 0.011002 0.032629 0.012441 8.79076 11.03150 7.72596 0.031546 0.023594 -0.008699 13.37707 12.51882 7.58643 -0.012016 0.152779 0.076403 13.37988 12.84605 4.85664 -0.013743 0.357687 -0.099296 15.78657 11.71636 5.75502 2.336943 2.431085 -0.151910 17.31567 9.71148 4.82997 0.012100 0.132439 0.043956 16.77021 14.31769 5.64942 -0.087578 -0.010457 0.000845 19.25157 15.00708 4.77543 -0.044418 -0.018738 0.014562 6.68793 9.56190 8.85646 -0.000846 0.011096 0.009309 6.52307 8.63646 6.07580 0.000270 -0.030038 -0.001813 4.50151 10.17724 10.76929 -0.001229 0.004684 0.015273 17.49851 6.94213 4.38111 0.038287 0.027809 -0.005918 20.36801 7.35704 3.99323 0.011426 0.032630 -0.018599 15.46940 4.95185 3.43033 0.022129 0.004656 0.001498 10.83894 10.88725 5.38488 0.023808 0.001270 0.012333 10.67039 12.56929 5.91448 -0.017898 -0.005402 0.005247 11.73119 12.57275 8.82581 -0.011137 -0.011847 -0.002185 10.74743 8.59349 7.61040 0.004647 0.001913 -0.006667 10.53778 9.08912 9.30605 -0.015340 -0.000037 0.002205 12.09916 9.34081 8.49996 -0.013498 -0.000827 -0.019651 15.00698 10.40544 5.83596 -1.784952 -1.142986 0.089387 13.63831 9.72884 4.93819 -0.198186 -0.132366 -0.021209 13.74223 9.50297 6.70067 -0.314935 -0.161263 0.039458 14.29946 12.81076 7.67985 -0.076292 -0.089428 0.058436 14.33861 12.90266 4.68626 -0.413771 -0.119450 -0.228654 7.22684 12.00811 9.54811 0.005463 0.008557 -0.000274 6.41287 11.68683 7.26942 -0.000164 0.006586 -0.002209 5.81287 7.93466 10.68244 0.007368 -0.000762 0.000974 6.96056 9.98028 11.45865 0.005255 0.002942 0.004530 8.00419 7.47821 7.81817 -0.004169 -0.004353 -0.004414 5.57766 7.31429 8.12943 -0.002852 0.005099 -0.000166 7.33288 8.92507 5.53313 0.001942 0.005115 -0.000354 5.68191 9.09975 5.74107 0.005785 0.007406 0.000700 4.47815 11.16895 10.99581 0.005353 -0.000945 -0.003594 3.66009 9.90240 10.26704 0.009268 0.000071 0.001260 19.58767 11.88457 5.55712 -0.014920 0.002455 -0.005512 18.56315 12.26721 4.17030 -0.003813 -0.001143 0.005240 15.85198 12.69505 5.68110 0.569323 0.313390 0.083773 18.58764 9.83052 7.59989 -0.008339 0.016071 -0.011631 16.84138 9.65090 7.86467 -0.011119 0.014684 0.000075 17.65175 11.17216 8.30383 -0.006136 0.006707 0.009654 18.80260 15.41765 7.85353 -0.000920 0.000179 0.000716 20.02816 14.13427 7.72154 -0.005525 -0.003594 -0.004576 18.39108 13.75111 8.29726 0.002378 -0.001659 0.006991 16.45745 15.23501 5.60670 -0.012375 0.028938 -0.003507 19.78638 15.72244 5.15193 0.000019 0.005352 -0.003569 15.69402 8.46563 3.30526 0.018857 0.002130 0.001802 17.99982 8.82505 2.57351 0.008185 0.008904 0.011171 16.78882 4.80198 5.65153 0.005387 -0.002169 -0.004007 15.08772 6.57542 5.38231 -0.008383 0.015183 0.003561 19.41375 6.55613 6.22220 0.001034 0.007294 0.001414 19.24839 5.00653 4.33872 0.008861 0.002763 -0.004924 20.76325 8.17491 4.44745 0.011057 -0.001231 0.002907 20.45634 7.41839 2.98263 -0.003547 -0.002580 -0.004429 14.80776 5.42022 2.81540 -0.004429 -0.009519 0.001591 15.99554 4.24510 2.92172 -0.006305 -0.000242 -0.007029 ----------------------------------------------------------------------------------- total drift: 0.002456 -0.004503 0.022054 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.2823121349 eV energy without entropy= -382.3164658127 energy(sigma->0) = -382.29369669 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.493 0.013 2.177 2 0.672 1.504 0.017 2.194 3 0.680 1.515 0.017 2.212 4 0.671 1.493 0.013 2.177 5 0.672 1.505 0.017 2.194 6 0.671 1.505 0.017 2.193 7 0.667 0.957 0.332 1.955 8 0.676 0.960 0.314 1.949 9 0.673 0.965 0.275 1.914 10 0.679 0.981 0.236 1.896 11 0.679 0.980 0.237 1.896 12 0.665 0.959 0.334 1.959 13 0.672 0.959 0.317 1.948 14 0.672 0.965 0.277 1.915 15 0.679 0.982 0.237 1.897 16 0.679 0.980 0.239 1.897 17 1.245 2.946 0.011 4.202 18 1.233 2.980 0.004 4.217 19 1.244 2.945 0.010 4.199 20 1.247 2.941 0.011 4.199 21 1.260 2.960 0.011 4.231 22 1.230 2.990 0.004 4.224 23 1.241 2.955 0.010 4.206 24 1.245 2.944 0.010 4.200 25 0.976 2.188 0.006 3.170 26 0.961 2.241 0.014 3.216 27 0.964 2.232 0.014 3.210 28 0.974 2.197 0.006 3.177 29 0.960 2.243 0.014 3.216 30 0.963 2.237 0.014 3.214 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 0.156 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.164 36 0.162 0.002 0.000 0.164 37 0.161 0.003 0.000 0.164 38 0.162 0.002 0.000 0.164 39 0.163 0.002 0.000 0.165 40 0.155 0.006 0.000 0.161 41 0.154 0.006 0.000 0.160 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.161 53 0.158 0.002 0.000 0.160 54 0.148 0.006 0.000 0.155 55 0.161 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.81 3.04 91.96 total amount of memory used by VASP MPI-rank0 1508446. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 327.527 User time (sec): 321.366 System time (sec): 6.161 Elapsed time (sec): 327.807 Maximum memory used (kb): 2931940. Average memory used (kb): N/A Minor page faults: 263127 Major page faults: 0 Voluntary context switches: 5083