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 09:23:09 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 0.220 0.526 0.334- 31 1.10 32 1.10 8 1.85 7 1.88 2 0.273 0.395 0.287- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.142 0.455 0.236- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.649 0.642 0.478- 53 1.10 52 1.11 12 1.84 13 1.87 5 0.560 0.583 0.512- 55 1.08 56 1.09 57 1.15 12 1.83 6 0.590 0.776 0.477- 59 1.10 60 1.10 58 1.10 13 1.89 7 0.274 0.489 0.293- 18 1.64 17 1.65 2 1.87 1 1.88 8 0.174 0.535 0.254- 20 1.67 19 1.67 1 1.85 3 1.87 9 0.364 0.538 0.368- 42 1.48 43 1.50 18 1.63 25 1.75 10 0.446 0.470 0.350- 44 1.50 45 1.51 25 1.72 27 1.79 11 0.379 0.419 0.494- 46 1.49 47 1.50 26 1.73 25 1.75 12 0.609 0.579 0.440- 22 1.64 21 1.66 5 1.83 4 1.84 13 0.639 0.728 0.432- 24 1.67 23 1.68 4 1.87 6 1.89 14 0.632 0.422 0.426- 63 1.49 64 1.49 22 1.65 28 1.74 15 0.565 0.322 0.355- 66 1.48 65 1.49 30 1.73 28 1.79 16 0.561 0.367 0.551- 68 1.49 67 1.50 29 1.71 28 1.75 17 0.287 0.520 0.194- 33 0.98 7 1.65 18 0.312 0.512 0.365- 9 1.63 7 1.64 19 0.198 0.562 0.160- 40 0.97 8 1.67 20 0.138 0.595 0.282- 41 0.97 8 1.67 21 0.594 0.587 0.334- 54 0.97 12 1.66 22 0.626 0.502 0.455- 12 1.64 14 1.65 23 0.633 0.716 0.322- 61 0.97 13 1.68 24 0.686 0.773 0.446- 62 0.97 13 1.67 25 0.396 0.471 0.406- 10 1.72 9 1.75 11 1.75 26 0.351 0.458 0.580- 48 1.01 49 1.02 11 1.73 27 0.452 0.558 0.329- 51 1.03 50 1.04 10 1.79 28 0.585 0.372 0.445- 14 1.74 16 1.75 15 1.79 29 0.596 0.386 0.637- 69 1.03 70 1.03 16 1.71 30 0.600 0.259 0.317- 72 1.01 71 1.01 15 1.73 31 0.209 0.497 0.393- 1 1.10 32 0.229 0.577 0.359- 1 1.10 33 0.262 0.542 0.164- 17 0.98 34 0.267 0.372 0.352- 2 1.10 35 0.304 0.376 0.260- 2 1.10 36 0.246 0.379 0.242- 2 1.10 37 0.116 0.461 0.186- 3 1.10 38 0.127 0.437 0.298- 3 1.10 39 0.165 0.415 0.213- 3 1.10 40 0.179 0.584 0.117- 19 0.97 41 0.110 0.582 0.308- 20 0.97 42 0.380 0.557 0.278- 9 1.48 43 0.366 0.596 0.430- 9 1.50 44 0.479 0.435 0.410- 10 1.50 45 0.452 0.437 0.260- 10 1.51 46 0.348 0.369 0.457- 11 1.49 47 0.420 0.387 0.533- 11 1.50 48 0.319 0.475 0.569- 26 1.01 49 0.367 0.489 0.623- 26 1.02 50 0.486 0.565 0.319- 27 1.04 51 0.442 0.584 0.384- 27 1.03 52 0.641 0.643 0.550- 4 1.11 53 0.685 0.629 0.470- 4 1.10 54 0.607 0.624 0.302- 21 0.97 55 0.561 0.587 0.583- 5 1.08 56 0.549 0.533 0.492- 5 1.09 57 0.536 0.622 0.484- 5 1.15 58 0.589 0.827 0.448- 6 1.10 59 0.592 0.783 0.550- 6 1.10 60 0.558 0.753 0.462- 6 1.10 61 0.641 0.753 0.282- 23 0.97 62 0.686 0.806 0.494- 24 0.97 63 0.642 0.418 0.330- 14 1.49 64 0.671 0.401 0.482- 14 1.49 65 0.524 0.290 0.389- 15 1.49 66 0.557 0.365 0.277- 15 1.48 67 0.524 0.417 0.562- 16 1.50 68 0.543 0.298 0.563- 16 1.49 69 0.602 0.435 0.654- 29 1.03 70 0.624 0.357 0.652- 29 1.03 71 0.625 0.270 0.273- 30 1.01 72 0.610 0.221 0.358- 30 1.01 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) 0.220261410 0.526099240 0.334371080 0.272585220 0.395482010 0.286688450 0.142452640 0.454752150 0.236132370 0.649186600 0.642257590 0.477993180 0.559704520 0.582635640 0.511908340 0.590209010 0.776371710 0.477343160 0.273918240 0.488816720 0.292736230 0.173802010 0.534558030 0.253903570 0.363759450 0.537549700 0.367697940 0.446381810 0.470078580 0.350096870 0.379034950 0.419269610 0.493600780 0.609047570 0.578976770 0.439779370 0.639496620 0.727977890 0.432138910 0.631630560 0.422497880 0.426180970 0.565397430 0.321962570 0.355168650 0.560945720 0.367171860 0.551152280 0.286678020 0.519863320 0.193749430 0.312103510 0.511834890 0.365094110 0.198227340 0.561565860 0.160199380 0.138287580 0.594967240 0.282395220 0.593502790 0.587332640 0.334206030 0.625696840 0.501822860 0.454574690 0.633397450 0.716329530 0.321976340 0.685756680 0.773278870 0.445582880 0.396165230 0.470953610 0.406018110 0.350744620 0.458112150 0.580056770 0.451875140 0.557712200 0.329496680 0.585413090 0.372113330 0.445238340 0.596412320 0.386197490 0.636537540 0.600087910 0.258722180 0.317150890 0.209061580 0.497473870 0.393091730 0.228851860 0.576681780 0.358500670 0.261672580 0.542102040 0.163591590 0.267339600 0.372210200 0.352365340 0.304321890 0.376361020 0.259999310 0.245874760 0.378539690 0.241779610 0.115979070 0.461068730 0.186197920 0.126898760 0.437453160 0.298479070 0.164699000 0.414677940 0.212875310 0.179462380 0.583770000 0.116558510 0.109952240 0.581849070 0.308108460 0.379737680 0.557432230 0.278088210 0.365564420 0.596123410 0.430229690 0.478750210 0.435039760 0.410408020 0.451925000 0.437175440 0.259887770 0.347751560 0.368813560 0.456678390 0.419561830 0.386806110 0.532535060 0.319446910 0.475410890 0.568788540 0.366605470 0.489238480 0.623199230 0.485813160 0.564926050 0.319157690 0.441601190 0.584336030 0.384310490 0.640641510 0.643030650 0.549666640 0.684545450 0.629449410 0.469645880 0.606763130 0.624473770 0.301761500 0.561301380 0.587024790 0.583390640 0.549445890 0.532589660 0.492402070 0.535591260 0.621848160 0.484092300 0.589114740 0.826955820 0.447883510 0.591871930 0.782666110 0.550298920 0.557792370 0.752865250 0.462235320 0.640648040 0.753169760 0.282485760 0.685583400 0.805553220 0.493701900 0.641935490 0.417740500 0.329513420 0.670569060 0.401383680 0.481575210 0.523902280 0.289935300 0.388955910 0.557397620 0.365029600 0.276654840 0.523896020 0.417099500 0.561547260 0.543429970 0.298037580 0.562803560 0.602116420 0.435258260 0.653828490 0.623891160 0.357392880 0.652100580 0.624702120 0.270220970 0.273469900 0.609505170 0.220824480 0.357795210 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) 0.22026141 0.52609924 0.33437108 0.27258522 0.39548201 0.28668845 0.14245264 0.45475215 0.23613237 0.64918660 0.64225759 0.47799318 0.55970452 0.58263564 0.51190834 0.59020901 0.77637171 0.47734316 0.27391824 0.48881672 0.29273623 0.17380201 0.53455803 0.25390357 0.36375945 0.53754970 0.36769794 0.44638181 0.47007858 0.35009687 0.37903495 0.41926961 0.49360078 0.60904757 0.57897677 0.43977937 0.63949662 0.72797789 0.43213891 0.63163056 0.42249788 0.42618097 0.56539743 0.32196257 0.35516865 0.56094572 0.36717186 0.55115228 0.28667802 0.51986332 0.19374943 0.31210351 0.51183489 0.36509411 0.19822734 0.56156586 0.16019938 0.13828758 0.59496724 0.28239522 0.59350279 0.58733264 0.33420603 0.62569684 0.50182286 0.45457469 0.63339745 0.71632953 0.32197634 0.68575668 0.77327887 0.44558288 0.39616523 0.47095361 0.40601811 0.35074462 0.45811215 0.58005677 0.45187514 0.55771220 0.32949668 0.58541309 0.37211333 0.44523834 0.59641232 0.38619749 0.63653754 0.60008791 0.25872218 0.31715089 0.20906158 0.49747387 0.39309173 0.22885186 0.57668178 0.35850067 0.26167258 0.54210204 0.16359159 0.26733960 0.37221020 0.35236534 0.30432189 0.37636102 0.25999931 0.24587476 0.37853969 0.24177961 0.11597907 0.46106873 0.18619792 0.12689876 0.43745316 0.29847907 0.16469900 0.41467794 0.21287531 0.17946238 0.58377000 0.11655851 0.10995224 0.58184907 0.30810846 0.37973768 0.55743223 0.27808821 0.36556442 0.59612341 0.43022969 0.47875021 0.43503976 0.41040802 0.45192500 0.43717544 0.25988777 0.34775156 0.36881356 0.45667839 0.41956183 0.38680611 0.53253506 0.31944691 0.47541089 0.56878854 0.36660547 0.48923848 0.62319923 0.48581316 0.56492605 0.31915769 0.44160119 0.58433603 0.38431049 0.64064151 0.64303065 0.54966664 0.68454545 0.62944941 0.46964588 0.60676313 0.62447377 0.30176150 0.56130138 0.58702479 0.58339064 0.54944589 0.53258966 0.49240207 0.53559126 0.62184816 0.48409230 0.58911474 0.82695582 0.44788351 0.59187193 0.78266611 0.55029892 0.55779237 0.75286525 0.46223532 0.64064804 0.75316976 0.28248576 0.68558340 0.80555322 0.49370190 0.64193549 0.41774050 0.32951342 0.67056906 0.40138368 0.48157521 0.52390228 0.28993530 0.38895591 0.55739762 0.36502960 0.27665484 0.52389602 0.41709950 0.56154726 0.54342997 0.29803758 0.56280356 0.60211642 0.43525826 0.65382849 0.62389116 0.35739288 0.65210058 0.62470212 0.27022097 0.27346990 0.60950517 0.22082448 0.35779521 position of ions in cartesian coordinates (Angst): 6.60784230 10.52198480 5.01556620 8.17755660 7.90964020 4.30032675 4.27357920 9.09504300 3.54198555 19.47559800 12.84515180 7.16989770 16.79113560 11.65271280 7.67862510 17.70627030 15.52743420 7.16014740 8.21754720 9.77633440 4.39104345 5.21406030 10.69116060 3.80855355 10.91278350 10.75099400 5.51546910 13.39145430 9.40157160 5.25145305 11.37104850 8.38539220 7.40401170 18.27142710 11.57953540 6.59669055 19.18489860 14.55955780 6.48208365 18.94891680 8.44995760 6.39271455 16.96192290 6.43925140 5.32752975 16.82837160 7.34343720 8.26728420 8.60034060 10.39726640 2.90624145 9.36310530 10.23669780 5.47641165 5.94682020 11.23131720 2.40299070 4.14862740 11.89934480 4.23592830 17.80508370 11.74665280 5.01309045 18.77090520 10.03645720 6.81862035 19.00192350 14.32659060 4.82964510 20.57270040 15.46557740 6.68374320 11.88495690 9.41907220 6.09027165 10.52233860 9.16224300 8.70085155 13.55625420 11.15424400 4.94245020 17.56239270 7.44226660 6.67857510 17.89236960 7.72394980 9.54806310 18.00263730 5.17444360 4.75726335 6.27184740 9.94947740 5.89637595 6.86555580 11.53363560 5.37751005 7.85017740 10.84204080 2.45387385 8.02018800 7.44420400 5.28548010 9.12965670 7.52722040 3.89998965 7.37624280 7.57079380 3.62669415 3.47937210 9.22137460 2.79296880 3.80696280 8.74906320 4.47718605 4.94097000 8.29355880 3.19312965 5.38387140 11.67540000 1.74837765 3.29856720 11.63698140 4.62162690 11.39213040 11.14864460 4.17132315 10.96693260 11.92246820 6.45344535 14.36250630 8.70079520 6.15612030 13.55775000 8.74350880 3.89831655 10.43254680 7.37627120 6.85017585 12.58685490 7.73612220 7.98802590 9.58340730 9.50821780 8.53182810 10.99816410 9.78476960 9.34798845 14.57439480 11.29852100 4.78736535 13.24803570 11.68672060 5.76465735 19.21924530 12.86061300 8.24499960 20.53636350 12.58898820 7.04468820 18.20289390 12.48947540 4.52642250 16.83904140 11.74049580 8.75085960 16.48337670 10.65179320 7.38603105 16.06773780 12.43696320 7.26138450 17.67344220 16.53911640 6.71825265 17.75615790 15.65332220 8.25448380 16.73377110 15.05730500 6.93352980 19.21944120 15.06339520 4.23728640 20.56750200 16.11106440 7.40552850 19.25806470 8.35481000 4.94270130 20.11707180 8.02767360 7.22362815 15.71706840 5.79870600 5.83433865 16.72192860 7.30059200 4.14982260 15.71688060 8.34199000 8.42320890 16.30289910 5.96075160 8.44205340 18.06349260 8.70516520 9.80742735 18.71673480 7.14785760 9.78150870 18.74106360 5.40441940 4.10204850 18.28515510 4.41648960 5.36692815 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2387 Maximum index for augmentation-charges 1421 (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) : 0.1447331E+04 (-0.4424271E+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 = 15025.87019727 -Hartree energ DENC = -20542.50359127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.24137070 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02758316 eigenvalues EBANDS = -1106.15437486 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.33113719 eV energy without entropy = 1447.30355403 energy(sigma->0) = 1447.32194280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1214618E+04 (-0.1138557E+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 = 15025.87019727 -Hartree energ DENC = -20542.50359127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.24137070 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04059762 eigenvalues EBANDS = -2320.78502983 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 232.71349668 eV energy without entropy = 232.67289906 energy(sigma->0) = 232.69996414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5986993E+03 (-0.5950493E+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 = 15025.87019727 -Hartree energ DENC = -20542.50359127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.24137070 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03602532 eigenvalues EBANDS = -2919.47972759 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.98577338 eV energy without entropy = -366.02179870 energy(sigma->0) = -365.99778182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6628521E+02 (-0.6604095E+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 = 15025.87019727 -Hartree energ DENC = -20542.50359127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.24137070 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01512158 eigenvalues EBANDS = -2985.74403560 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.27098513 eV energy without entropy = -432.28610670 energy(sigma->0) = -432.27602565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1438762E+01 (-0.1436012E+01) number of electron 184.0000031 magnetization augmentation part 8.2752747 magnetization Broyden mixing: rms(total) = 0.42667E+01 rms(broyden)= 0.42643E+01 rms(prec ) = 0.44268E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15025.87019727 -Hartree energ DENC = -20542.50359127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.24137070 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01514745 eigenvalues EBANDS = -2987.18282321 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.70974687 eV energy without entropy = -433.72489432 energy(sigma->0) = -433.71479602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4584673E+02 (-0.1498494E+02) number of electron 184.0000029 magnetization augmentation part 6.3638582 magnetization Broyden mixing: rms(total) = 0.20864E+01 rms(broyden)= 0.20856E+01 rms(prec ) = 0.21245E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1464 1.1464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15025.87019727 -Hartree energ DENC = -20971.28027150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.47625751 PAW double counting = 10134.97795529 -9989.48333557 entropy T*S EENTRO = 0.05255265 eigenvalues EBANDS = -2532.71808191 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.86302066 eV energy without entropy = -387.91557331 energy(sigma->0) = -387.88053821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3426287E+01 (-0.1328623E+01) number of electron 184.0000030 magnetization augmentation part 6.0829866 magnetization Broyden mixing: rms(total) = 0.10422E+01 rms(broyden)= 0.10420E+01 rms(prec ) = 0.10678E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2811 1.2811 1.2811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15025.87019727 -Hartree energ DENC = -21112.83124423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.53245611 PAW double counting = 15030.54040221 -14885.74459653 entropy T*S EENTRO = 0.03601243 eigenvalues EBANDS = -2395.08166646 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.43673360 eV energy without entropy = -384.47274603 energy(sigma->0) = -384.44873774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1457985E+01 (-0.2671039E+00) number of electron 184.0000030 magnetization augmentation part 6.1757431 magnetization Broyden mixing: rms(total) = 0.44041E+00 rms(broyden)= 0.44033E+00 rms(prec ) = 0.45947E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4558 2.2356 1.0659 1.0659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15025.87019727 -Hartree energ DENC = -21187.55608821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.53764850 PAW double counting = 17262.81219435 -17118.23352608 entropy T*S EENTRO = 0.03886577 eigenvalues EBANDS = -2322.68974577 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97874856 eV energy without entropy = -383.01761433 energy(sigma->0) = -382.99170381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5402860E+00 (-0.1207026E+00) number of electron 184.0000030 magnetization augmentation part 6.1480914 magnetization Broyden mixing: rms(total) = 0.13298E+00 rms(broyden)= 0.13284E+00 rms(prec ) = 0.15191E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3222 2.2779 1.1405 0.9351 0.9351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15025.87019727 -Hartree energ DENC = -21268.66326825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.57857428 PAW double counting = 18926.10382541 -18781.81914536 entropy T*S EENTRO = 0.02902995 eigenvalues EBANDS = -2244.77938150 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.43846260 eV energy without entropy = -382.46749255 energy(sigma->0) = -382.44813925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.9212694E-01 (-0.2088547E-01) number of electron 184.0000030 magnetization augmentation part 6.1411256 magnetization Broyden mixing: rms(total) = 0.85491E-01 rms(broyden)= 0.85425E-01 rms(prec ) = 0.10270E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2489 2.2755 1.2273 0.8562 0.9428 0.9428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15025.87019727 -Hartree energ DENC = -21288.14253421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.11347193 PAW double counting = 19021.38731326 -18877.07692067 entropy T*S EENTRO = 0.04860526 eigenvalues EBANDS = -2225.78817410 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.34633566 eV energy without entropy = -382.39494092 energy(sigma->0) = -382.36253742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2051016E-01 (-0.8634380E-02) number of electron 184.0000030 magnetization augmentation part 6.1382094 magnetization Broyden mixing: rms(total) = 0.79999E-01 rms(broyden)= 0.79868E-01 rms(prec ) = 0.94946E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1652 2.2395 1.4147 1.0086 1.0086 0.6599 0.6599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15025.87019727 -Hartree energ DENC = -21301.91161220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.39288199 PAW double counting = 19042.82927686 -18898.48090988 entropy T*S EENTRO = 0.05350722 eigenvalues EBANDS = -2212.32087237 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.32582550 eV energy without entropy = -382.37933273 energy(sigma->0) = -382.34366125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1826762E-01 (-0.7051822E-02) number of electron 184.0000030 magnetization augmentation part 6.1335404 magnetization Broyden mixing: rms(total) = 0.57629E-01 rms(broyden)= 0.57473E-01 rms(prec ) = 0.72680E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1914 1.9943 1.9943 1.1677 1.1677 0.9224 0.5466 0.5466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15025.87019727 -Hartree energ DENC = -21310.74024687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.54786034 PAW double counting = 19036.72955163 -18892.35579395 entropy T*S EENTRO = 0.05009958 eigenvalues EBANDS = -2203.65093149 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.30755789 eV energy without entropy = -382.35765747 energy(sigma->0) = -382.32425775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1191471E-01 (-0.5212562E-02) number of electron 184.0000030 magnetization augmentation part 6.1376488 magnetization Broyden mixing: rms(total) = 0.63043E-01 rms(broyden)= 0.62884E-01 rms(prec ) = 0.74627E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2301 2.4333 2.4333 1.1288 1.1288 0.9635 0.6554 0.6554 0.4424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15025.87019727 -Hartree energ DENC = -21327.78290878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.81383165 PAW double counting = 19026.69251942 -18882.27039681 entropy T*S EENTRO = 0.05745188 eigenvalues EBANDS = -2186.91804341 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.29564318 eV energy without entropy = -382.35309505 energy(sigma->0) = -382.31479380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1045887E-01 (-0.2483583E-02) number of electron 184.0000030 magnetization augmentation part 6.1329803 magnetization Broyden mixing: rms(total) = 0.54923E-01 rms(broyden)= 0.54819E-01 rms(prec ) = 0.62580E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1327 2.4765 2.4765 1.1186 1.1186 0.8933 0.5800 0.5800 0.4752 0.4752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15025.87019727 -Hartree energ DENC = -21345.02928183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09265542 PAW double counting = 19021.52484990 -18877.07047112 entropy T*S EENTRO = 0.05279550 eigenvalues EBANDS = -2169.96763505 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.28518430 eV energy without entropy = -382.33797980 energy(sigma->0) = -382.30278280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2190374E-02 (-0.1284707E-02) number of electron 184.0000030 magnetization augmentation part 6.1332862 magnetization Broyden mixing: rms(total) = 0.25799E-01 rms(broyden)= 0.25706E-01 rms(prec ) = 0.34290E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1465 2.6273 2.6273 1.1352 1.1352 1.0358 0.6737 0.6737 0.5920 0.5920 0.3726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15025.87019727 -Hartree energ DENC = -21347.31249663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10962372 PAW double counting = 19011.15535762 -18866.69711205 entropy T*S EENTRO = 0.05413723 eigenvalues EBANDS = -2167.70440669 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.28299393 eV energy without entropy = -382.33713116 energy(sigma->0) = -382.30103968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5518407E-02 (-0.1202130E-02) number of electron 184.0000030 magnetization augmentation part 6.1304333 magnetization Broyden mixing: rms(total) = 0.29014E-01 rms(broyden)= 0.28896E-01 rms(prec ) = 0.34719E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1542 3.1625 2.5506 1.0364 1.0364 1.0485 1.0485 0.5660 0.5660 0.7290 0.6074 0.3449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15025.87019727 -Hartree energ DENC = -21357.15693611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22111904 PAW double counting = 18993.00073714 -18848.52943837 entropy T*S EENTRO = 0.05062514 eigenvalues EBANDS = -2157.98652205 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.28851234 eV energy without entropy = -382.33913748 energy(sigma->0) = -382.30538738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3649805E-02 (-0.6323175E-03) number of electron 184.0000030 magnetization augmentation part 6.1309070 magnetization Broyden mixing: rms(total) = 0.21443E-01 rms(broyden)= 0.21401E-01 rms(prec ) = 0.25899E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1964 3.5446 2.5382 1.3251 1.3251 1.0163 1.0163 0.9686 0.5731 0.5731 0.5769 0.5769 0.3230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15025.87019727 -Hartree energ DENC = -21364.43242605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29443712 PAW double counting = 18979.79873681 -18835.31792107 entropy T*S EENTRO = 0.05370214 eigenvalues EBANDS = -2150.80059396 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.29216214 eV energy without entropy = -382.34586429 energy(sigma->0) = -382.31006286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1018684E-01 (-0.5028994E-03) number of electron 184.0000030 magnetization augmentation part 6.1285296 magnetization Broyden mixing: rms(total) = 0.26141E-01 rms(broyden)= 0.26101E-01 rms(prec ) = 0.29281E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2861 4.2697 2.4273 2.2469 0.9910 0.9910 1.1033 1.1033 0.9347 0.6028 0.6028 0.5619 0.5619 0.3235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15025.87019727 -Hartree energ DENC = -21372.06504869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34997890 PAW double counting = 18968.13006683 -18823.64866847 entropy T*S EENTRO = 0.05150177 eigenvalues EBANDS = -2143.23208219 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.30234898 eV energy without entropy = -382.35385075 energy(sigma->0) = -382.31951624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9109979E-02 (-0.3314056E-03) number of electron 184.0000030 magnetization augmentation part 6.1289098 magnetization Broyden mixing: rms(total) = 0.13888E-01 rms(broyden)= 0.13873E-01 rms(prec ) = 0.15420E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3071 4.6971 2.3990 2.3990 1.2561 1.1088 1.1088 0.9969 0.9969 0.6871 0.5807 0.5807 0.5827 0.5827 0.3224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15025.87019727 -Hartree energ DENC = -21378.65190903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38807657 PAW double counting = 18964.79309153 -18820.31207860 entropy T*S EENTRO = 0.05200833 eigenvalues EBANDS = -2136.69255062 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.31145896 eV energy without entropy = -382.36346729 energy(sigma->0) = -382.32879507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5679817E-02 (-0.1198461E-03) number of electron 184.0000030 magnetization augmentation part 6.1296150 magnetization Broyden mixing: rms(total) = 0.74005E-02 rms(broyden)= 0.73690E-02 rms(prec ) = 0.83896E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3190 5.1232 2.4516 2.3937 1.1453 1.1453 1.1708 1.0823 1.0823 0.7817 0.7817 0.5812 0.5812 0.5710 0.5710 0.3226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15025.87019727 -Hartree energ DENC = -21380.68934317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38808877 PAW double counting = 18965.25433502 -18820.77157282 entropy T*S EENTRO = 0.05150210 eigenvalues EBANDS = -2134.66205155 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.31713878 eV energy without entropy = -382.36864088 energy(sigma->0) = -382.33430615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4461783E-02 (-0.2725380E-04) number of electron 184.0000030 magnetization augmentation part 6.1292487 magnetization Broyden mixing: rms(total) = 0.70442E-02 rms(broyden)= 0.70416E-02 rms(prec ) = 0.79413E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3792 5.8103 2.5330 2.5330 1.2803 1.2803 1.2246 1.2246 1.1902 0.8236 0.8236 0.5801 0.5801 0.7214 0.5698 0.5698 0.3226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15025.87019727 -Hartree energ DENC = -21381.98602108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38871944 PAW double counting = 18968.31632078 -18823.83216849 entropy T*S EENTRO = 0.05133549 eigenvalues EBANDS = -2133.37168957 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.32160056 eV energy without entropy = -382.37293606 energy(sigma->0) = -382.33871239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5168527E-02 (-0.2723613E-04) number of electron 184.0000030 magnetization augmentation part 6.1291662 magnetization Broyden mixing: rms(total) = 0.41887E-02 rms(broyden)= 0.41788E-02 rms(prec ) = 0.47796E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4784 6.8098 3.0694 2.3139 1.7280 1.7280 1.2156 1.0465 1.0465 0.9842 0.9842 0.7843 0.7843 0.5815 0.5815 0.5764 0.5764 0.3225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15025.87019727 -Hartree energ DENC = -21383.21189835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38627320 PAW double counting = 18973.29162559 -18828.80649160 entropy T*S EENTRO = 0.05148597 eigenvalues EBANDS = -2132.14966676 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.32676909 eV energy without entropy = -382.37825506 energy(sigma->0) = -382.34393108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.4694191E-02 (-0.3099282E-04) number of electron 184.0000030 magnetization augmentation part 6.1291715 magnetization Broyden mixing: rms(total) = 0.24242E-02 rms(broyden)= 0.24187E-02 rms(prec ) = 0.28146E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4820 7.1077 3.2795 2.2760 1.7603 1.4266 1.4266 1.0795 1.0795 1.1599 1.0487 0.9370 0.5816 0.5816 0.7272 0.7272 0.5769 0.5769 0.3226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15025.87019727 -Hartree energ DENC = -21383.96111519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37749317 PAW double counting = 18975.55417886 -18831.06800814 entropy T*S EENTRO = 0.05128749 eigenvalues EBANDS = -2131.39720235 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.33146328 eV energy without entropy = -382.38275077 energy(sigma->0) = -382.34855911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1498267E-02 (-0.6844853E-05) number of electron 184.0000030 magnetization augmentation part 6.1292850 magnetization Broyden mixing: rms(total) = 0.24172E-02 rms(broyden)= 0.24134E-02 rms(prec ) = 0.26551E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4595 7.2150 3.2826 2.2359 1.5762 1.5762 1.6610 1.0628 1.0628 1.1249 1.1249 0.9855 0.5813 0.5813 0.7319 0.7319 0.7233 0.5752 0.5752 0.3226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15025.87019727 -Hartree energ DENC = -21384.16022460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37534466 PAW double counting = 18975.43050212 -18830.94447674 entropy T*S EENTRO = 0.05150085 eigenvalues EBANDS = -2131.19751069 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.33296155 eV energy without entropy = -382.38446239 energy(sigma->0) = -382.35012850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7627176E-03 (-0.1600590E-05) number of electron 184.0000030 magnetization augmentation part 6.1293514 magnetization Broyden mixing: rms(total) = 0.24244E-02 rms(broyden)= 0.24230E-02 rms(prec ) = 0.26780E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5880 7.7068 4.2408 2.5825 2.5825 1.6376 1.6376 1.1094 1.1094 1.1032 1.1032 0.9912 0.9207 0.9207 0.5815 0.5815 0.7382 0.7382 0.5763 0.5763 0.3226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15025.87019727 -Hartree energ DENC = -21384.23214939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37416791 PAW double counting = 18974.58923076 -18830.10325792 entropy T*S EENTRO = 0.05162406 eigenvalues EBANDS = -2131.12524256 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.33372426 eV energy without entropy = -382.38534833 energy(sigma->0) = -382.35093229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1556729E-02 (-0.1088223E-04) number of electron 184.0000030 magnetization augmentation part 6.1292981 magnetization Broyden mixing: rms(total) = 0.12261E-02 rms(broyden)= 0.12247E-02 rms(prec ) = 0.13473E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5787 7.9014 4.5303 2.5120 2.5120 1.7702 1.7702 1.1166 1.1166 1.1207 1.1207 1.0322 0.9101 0.9101 0.5815 0.5815 0.7338 0.7338 0.7241 0.5762 0.5762 0.3226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15025.87019727 -Hartree energ DENC = -21384.36809403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37119793 PAW double counting = 18974.49349419 -18830.00763658 entropy T*S EENTRO = 0.05157225 eigenvalues EBANDS = -2130.98771763 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.33528099 eV energy without entropy = -382.38685325 energy(sigma->0) = -382.35247174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1560841E-03 (-0.6996950E-06) number of electron 184.0000030 magnetization augmentation part 6.1292136 magnetization Broyden mixing: rms(total) = 0.55510E-03 rms(broyden)= 0.55089E-03 rms(prec ) = 0.64051E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5835 8.0890 4.6921 2.5062 2.5062 1.8965 1.8965 1.1330 1.1330 1.2004 1.2004 0.9331 0.9331 0.9248 0.8363 0.8363 0.5815 0.5815 0.7410 0.7410 0.5762 0.5762 0.3226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15025.87019727 -Hartree energ DENC = -21384.39602344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37128038 PAW double counting = 18974.79636988 -18830.31071499 entropy T*S EENTRO = 0.05148763 eigenvalues EBANDS = -2130.95973941 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.33543708 eV energy without entropy = -382.38692471 energy(sigma->0) = -382.35259962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1944930E-03 (-0.6336143E-06) number of electron 184.0000030 magnetization augmentation part 6.1292192 magnetization Broyden mixing: rms(total) = 0.49431E-03 rms(broyden)= 0.49253E-03 rms(prec ) = 0.54971E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6093 8.1878 5.1004 2.5643 2.5643 1.9922 1.9922 1.2753 1.2753 1.1771 1.0936 1.0936 1.0427 1.0427 0.5815 0.5815 0.8601 0.8045 0.8045 0.7529 0.7529 0.5762 0.5762 0.3226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15025.87019727 -Hartree energ DENC = -21384.41971723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37100781 PAW double counting = 18974.45734816 -18829.97178962 entropy T*S EENTRO = 0.05155324 eigenvalues EBANDS = -2130.93593680 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.33563157 eV energy without entropy = -382.38718481 energy(sigma->0) = -382.35281598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1523685E-03 (-0.4544442E-06) number of electron 184.0000030 magnetization augmentation part 6.1292452 magnetization Broyden mixing: rms(total) = 0.72706E-03 rms(broyden)= 0.72617E-03 rms(prec ) = 0.80704E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6538 8.4770 5.4755 2.7847 2.7847 2.2878 1.6316 1.6316 1.3499 1.3499 1.0580 1.0580 1.1455 0.8959 0.8959 0.9582 0.9582 0.5815 0.5815 0.8199 0.7455 0.7455 0.5762 0.5762 0.3226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15025.87019727 -Hartree energ DENC = -21384.44118240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37115784 PAW double counting = 18974.39851105 -18829.91302592 entropy T*S EENTRO = 0.05162784 eigenvalues EBANDS = -2130.91477522 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.33578394 eV energy without entropy = -382.38741178 energy(sigma->0) = -382.35299322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.9823980E-04 (-0.4261774E-06) number of electron 184.0000030 magnetization augmentation part 6.1292308 magnetization Broyden mixing: rms(total) = 0.44750E-03 rms(broyden)= 0.44690E-03 rms(prec ) = 0.50688E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6629 8.6214 5.7165 3.2319 2.4209 2.4209 1.9061 1.9061 1.2760 1.1574 1.1574 1.0263 1.0263 1.0390 1.0390 0.9134 0.9134 0.5815 0.5815 0.8313 0.8313 0.7498 0.7498 0.5762 0.5762 0.3226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15025.87019727 -Hartree energ DENC = -21384.46794135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37150578 PAW double counting = 18974.45356943 -18829.96814736 entropy T*S EENTRO = 0.05161665 eigenvalues EBANDS = -2130.88838820 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.33588218 eV energy without entropy = -382.38749883 energy(sigma->0) = -382.35308773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2001042E-04 (-0.1729564E-06) number of electron 184.0000030 magnetization augmentation part 6.1291917 magnetization Broyden mixing: rms(total) = 0.22722E-03 rms(broyden)= 0.22553E-03 rms(prec ) = 0.24162E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6584 8.6418 5.7974 3.2729 2.4425 2.4425 2.0678 2.0678 1.2909 1.1859 1.1859 1.0356 1.0356 1.0382 1.0382 0.9458 0.9458 0.8646 0.8646 0.5815 0.5815 0.8231 0.7469 0.7469 0.5762 0.5762 0.3226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15025.87019727 -Hartree energ DENC = -21384.47040265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37149787 PAW double counting = 18974.47482002 -18829.98936432 entropy T*S EENTRO = 0.05155857 eigenvalues EBANDS = -2130.88591455 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.33590219 eV energy without entropy = -382.38746076 energy(sigma->0) = -382.35308838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1531997E-04 (-0.7239139E-07) number of electron 184.0000030 magnetization augmentation part 6.1291875 magnetization Broyden mixing: rms(total) = 0.18949E-03 rms(broyden)= 0.18915E-03 rms(prec ) = 0.20640E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6834 8.7008 6.1239 3.3541 2.5455 2.2227 2.2227 2.1306 1.3069 1.3069 1.3113 1.3113 1.1453 1.1453 1.0299 1.0299 0.8840 0.8840 0.5815 0.5815 0.9431 0.8586 0.8586 0.7489 0.7489 0.5762 0.5762 0.3226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15025.87019727 -Hartree energ DENC = -21384.46636559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37131977 PAW double counting = 18974.51869861 -18830.03318016 entropy T*S EENTRO = 0.05154332 eigenvalues EBANDS = -2130.88983633 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.33591751 eV energy without entropy = -382.38746083 energy(sigma->0) = -382.35309862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1775860E-04 (-0.7721245E-07) number of electron 184.0000030 magnetization augmentation part 6.1292040 magnetization Broyden mixing: rms(total) = 0.83347E-04 rms(broyden)= 0.83104E-04 rms(prec ) = 0.92447E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6783 8.7261 6.2166 3.3835 2.4723 2.4723 2.5022 1.7476 1.5921 1.5921 1.2166 1.2166 1.0898 1.0898 1.0942 1.0942 0.5815 0.5815 0.8839 0.8839 0.9193 0.9193 0.9204 0.8244 0.7484 0.7484 0.5762 0.5762 0.3226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15025.87019727 -Hartree energ DENC = -21384.46432924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37114628 PAW double counting = 18974.57315540 -18830.08757335 entropy T*S EENTRO = 0.05154797 eigenvalues EBANDS = -2130.89178520 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.33593527 eV energy without entropy = -382.38748324 energy(sigma->0) = -382.35311792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6747814E-05 (-0.3097942E-07) number of electron 184.0000030 magnetization augmentation part 6.1292040 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15025.87019727 -Hartree energ DENC = -21384.46710905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37119594 PAW double counting = 18974.54847270 -18830.06289817 entropy T*S EENTRO = 0.05154517 eigenvalues EBANDS = -2130.88905147 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.33594202 eV energy without entropy = -382.38748718 energy(sigma->0) = -382.35312374 -------------------------------------------------------------------------------------------------------- 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 -57.5001 2 -57.4035 3 -57.9300 4 -57.6787 5 -57.4013 6 -58.0408 7 -93.0082 8 -93.4450 9 -93.0014 10 -92.9275 11 -92.7984 12 -93.0695 13 -93.6504 14 -93.1274 15 -92.9122 16 -92.7541 17 -79.3391 18 -79.7097 19 -80.3993 20 -80.1848 21 -79.6397 22 -79.7366 23 -80.4406 24 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-62.10504 -1.39035 0.29818 -1.67957 augment 10.66401 10.32256 9.75047 -0.20075 1.41121 -0.00274 Kinetic 2742.99993 2743.09853 2726.66169 6.37952 17.56442 7.68499 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.2827240 -12.8361378 -11.9593709 4.2109333 -0.7903387 0.4716181 in kB -0.5843896 -2.2850854 -2.1290037 0.7496291 -0.1406959 0.0839573 external PRESSURE = -1.6661596 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 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0.711E-14 -.469E-12 0.142E-12 -.293E+02 0.543E+02 0.340E+02 0.186E-02 -.259E-02 0.865E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.60784 10.52198 5.01557 0.034953 -0.023991 0.006298 8.17756 7.90964 4.30033 0.029879 -0.001984 0.046190 4.27358 9.09504 3.54199 0.017954 0.013583 0.001356 19.47560 12.84515 7.16990 -0.008124 0.448709 0.080140 16.79114 11.65271 7.67863 -1.182349 1.211931 -1.440654 17.70627 15.52743 7.16015 0.048233 -0.089046 0.010589 8.21755 9.77633 4.39104 -0.238748 -0.080909 -0.133528 5.21406 10.69116 3.80855 -0.051305 0.025110 0.030080 10.91278 10.75099 5.51547 -0.332937 -0.095470 -0.040773 13.39145 9.40157 5.25145 0.250380 0.530529 0.021886 11.37105 8.38539 7.40401 -0.085190 -0.009281 0.194725 18.27143 11.57954 6.59669 -0.044161 -0.138306 -0.137659 19.18490 14.55956 6.48208 0.022938 0.146940 -0.090367 18.94892 8.44996 6.39271 0.146945 0.243310 0.374071 16.96192 6.43925 5.32753 0.331000 0.072214 0.482388 16.82837 7.34344 8.26728 -0.271417 0.200672 -0.009468 8.60034 10.39727 2.90624 -0.087765 0.063590 -0.028797 9.36311 10.23670 5.47641 -0.330110 -0.013008 0.180000 5.94682 11.23132 2.40299 -0.028887 0.014196 -0.054169 4.14863 11.89934 4.23593 -0.092373 0.018045 0.003676 17.80508 11.74665 5.01309 -0.049787 -0.216999 0.144316 18.77091 10.03646 6.81862 0.367586 -0.499736 -0.149708 19.00192 14.32659 4.82965 0.112064 -0.026756 0.094989 20.57270 15.46558 6.68374 -0.084435 0.047168 -0.075896 11.88496 9.41907 6.09027 -0.187631 -0.021524 -0.146549 10.52234 9.16224 8.70085 0.142363 -0.064962 -0.208529 13.55625 11.15424 4.94245 1.692235 -1.120973 0.145769 17.56239 7.44227 6.67858 -0.133692 -0.214530 -0.561511 17.89237 7.72395 9.54806 0.859313 0.171663 0.614170 18.00264 5.17444 4.75726 -0.276803 0.289674 0.041933 6.27185 9.94948 5.89638 -0.030509 0.001930 0.010150 6.86556 11.53364 5.37751 -0.031269 -0.011226 -0.016808 7.85018 10.84204 2.45387 0.078499 -0.063953 0.061169 8.02019 7.44420 5.28548 -0.005874 0.026487 -0.009764 9.12966 7.52722 3.89999 -0.016925 0.021954 -0.001110 7.37624 7.57079 3.62669 -0.006822 -0.020172 -0.014585 3.47937 9.22137 2.79297 -0.049235 -0.015069 -0.043725 3.80696 8.74906 4.47719 -0.015686 -0.006588 0.013722 4.94097 8.29356 3.19313 0.010757 -0.007025 -0.014231 5.38387 11.67540 1.74838 0.018321 -0.010124 0.019392 3.29857 11.63698 4.62163 0.021572 0.010591 -0.012792 11.39213 11.14864 4.17132 -0.393057 -0.009899 -0.069605 10.96693 11.92247 6.45345 0.046749 -0.086831 -0.027619 14.36251 8.70080 6.15612 0.128401 0.136226 -0.053666 13.55775 8.74351 3.89832 -0.288357 0.087533 0.244323 10.43255 7.37627 6.85018 -0.085454 -0.120773 0.055772 12.58685 7.73612 7.98803 -0.053341 0.071764 -0.102315 9.58341 9.50822 8.53183 -0.172184 -0.002838 -0.054447 10.99816 9.78477 9.34799 0.136693 -0.008845 0.022990 14.57439 11.29852 4.78737 -0.481709 0.629816 -0.021640 13.24804 11.68672 5.76466 0.497418 0.131273 -0.028304 19.21925 12.86061 8.24500 0.382304 0.119561 0.048736 20.53636 12.58899 7.04469 0.043051 0.026641 -0.018251 18.20289 12.48948 4.52642 0.050004 0.244137 0.012713 16.83904 11.74050 8.75086 0.270594 -0.012671 0.562279 16.48338 10.65179 7.38603 -1.087824 -0.384204 0.288434 16.06774 12.43696 7.26138 0.562910 -1.010246 0.573345 17.67344 16.53912 6.71825 0.086990 -0.090436 -0.006745 17.75616 15.65332 8.25448 0.032539 -0.030527 -0.024054 16.73377 15.05730 6.93353 0.164683 -0.072834 -0.008358 19.21944 15.06340 4.23729 -0.008021 0.032931 0.035165 20.56750 16.11106 7.40553 0.034977 0.084296 0.019451 19.25806 8.35481 4.94270 0.045942 -0.061350 -0.153715 20.11707 8.02767 7.22363 -0.019381 -0.133523 -0.110443 15.71707 5.79871 5.83434 -0.026878 0.018117 0.008513 16.72193 7.30059 4.14982 -0.040754 0.103029 -0.138145 15.71688 8.34199 8.42321 0.079885 -0.120722 -0.094832 16.30290 5.96075 8.44205 0.020444 -0.057145 -0.030392 18.06349 8.70517 9.80743 -0.121207 -0.501791 -0.141763 18.71673 7.14786 9.78151 -0.520037 0.338550 -0.186007 18.74106 5.40442 4.10205 0.128979 0.024371 -0.108695 18.28516 4.41649 5.36693 0.042682 -0.150271 0.120884 ----------------------------------------------------------------------------------- total drift: 0.000377 -0.017346 0.009290 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.3359420156 eV energy without entropy= -382.3874871829 energy(sigma->0) = -382.35312374 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.497 0.013 2.182 2 0.672 1.504 0.017 2.193 3 0.672 1.506 0.017 2.195 4 0.674 1.503 0.014 2.190 5 0.673 1.517 0.017 2.207 6 0.670 1.494 0.017 2.182 7 0.668 0.966 0.338 1.972 8 0.673 0.963 0.320 1.956 9 0.683 0.975 0.278 1.936 10 0.684 0.971 0.225 1.879 11 0.678 0.979 0.234 1.891 12 0.670 0.985 0.355 2.010 13 0.671 0.947 0.311 1.928 14 0.673 0.961 0.272 1.905 15 0.679 0.971 0.226 1.876 16 0.680 0.985 0.243 1.907 17 1.244 2.948 0.010 4.202 18 1.238 2.981 0.005 4.224 19 1.242 2.953 0.010 4.204 20 1.245 2.944 0.010 4.200 21 1.242 2.953 0.010 4.205 22 1.234 2.981 0.004 4.220 23 1.242 2.951 0.010 4.202 24 1.246 2.943 0.011 4.199 25 0.973 2.209 0.006 3.188 26 0.964 2.231 0.014 3.210 27 0.986 2.174 0.016 3.176 28 0.974 2.186 0.006 3.166 29 0.960 2.232 0.013 3.205 30 0.964 2.235 0.014 3.213 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.162 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.164 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 0.151 0.001 0.000 0.152 44 0.151 0.001 0.000 0.151 45 0.149 0.001 0.000 0.149 46 0.153 0.001 0.000 0.154 47 0.151 0.001 0.000 0.151 48 0.162 0.004 0.000 0.166 49 0.161 0.004 0.000 0.166 50 0.156 0.004 0.000 0.160 51 0.160 0.004 0.000 0.164 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.161 54 0.151 0.006 0.000 0.157 55 0.165 0.002 0.000 0.168 56 0.164 0.002 0.000 0.167 57 0.153 0.002 0.000 0.155 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.160 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.162 63 0.153 0.001 0.000 0.154 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.153 67 0.151 0.001 0.000 0.151 68 0.152 0.001 0.000 0.153 69 0.158 0.004 0.000 0.162 70 0.157 0.004 0.000 0.161 71 0.162 0.004 0.000 0.166 72 0.162 0.004 0.000 0.167 -------------------------------------------------- tot 33.12 55.75 3.04 91.92 total amount of memory used by VASP MPI-rank0 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 698.765 User time (sec): 623.702 System time (sec): 75.064 Elapsed time (sec): 701.623 Maximum memory used (kb): 1305300. Average memory used (kb): N/A Minor page faults: 389027 Major page faults: 0 Voluntary context switches: 11841