vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 03:37:31 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 0.203 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.254 0.399 0.257- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.579 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.269 0.525 0.166- 33 0.98 7 1.65 18 0.296 0.512 0.335- 9 1.65 7 1.65 19 0.180 0.563 0.130- 40 0.97 8 1.68 20 0.121 0.599 0.252- 41 0.97 8 1.67 21 0.616 0.581 0.350- 54 0.98 12 1.65 22 0.638 0.498 0.484- 14 1.64 12 1.65 23 0.651 0.712 0.352- 61 0.97 13 1.68 24 0.703 0.765 0.478- 62 0.97 13 1.67 25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76 26 0.333 0.462 0.550- 48 1.02 49 1.02 11 1.73 27 0.459 0.557 0.347- 51 1.02 50 1.02 10 1.73 28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76 29 0.614 0.383 0.667- 70 1.02 69 1.02 16 1.72 30 0.619 0.256 0.348- 71 1.02 72 1.02 15 1.73 31 0.191 0.501 0.364- 1 1.10 32 0.210 0.580 0.330- 1 1.10 33 0.244 0.545 0.135- 17 0.98 34 0.249 0.376 0.323- 2 1.10 35 0.286 0.380 0.230- 2 1.10 36 0.228 0.382 0.212- 2 1.10 37 0.098 0.464 0.157- 3 1.10 38 0.109 0.440 0.269- 3 1.10 39 0.147 0.418 0.183- 3 1.10 40 0.162 0.587 0.087- 19 0.97 41 0.092 0.586 0.278- 20 0.97 42 0.364 0.561 0.250- 9 1.49 43 0.347 0.600 0.401- 9 1.49 44 0.461 0.424 0.393- 10 1.50 45 0.439 0.460 0.244- 10 1.49 46 0.331 0.375 0.424- 11 1.49 47 0.402 0.390 0.504- 11 1.49 48 0.301 0.479 0.539- 26 1.02 49 0.349 0.493 0.594- 26 1.02 50 0.482 0.572 0.301- 27 1.02 51 0.465 0.579 0.407- 27 1.02 52 0.654 0.638 0.580- 4 1.10 53 0.692 0.618 0.495- 4 1.10 54 0.628 0.623 0.328- 21 0.98 55 0.561 0.569 0.580- 5 1.10 56 0.539 0.542 0.476- 5 1.10 57 0.547 0.629 0.497- 5 1.10 58 0.607 0.824 0.477- 6 1.10 59 0.610 0.779 0.580- 6 1.10 60 0.576 0.750 0.492- 6 1.10 61 0.659 0.750 0.314- 23 0.97 62 0.703 0.800 0.523- 24 0.97 63 0.660 0.415 0.359- 14 1.50 64 0.688 0.400 0.510- 14 1.49 65 0.542 0.287 0.418- 15 1.49 66 0.575 0.362 0.306- 15 1.49 67 0.541 0.414 0.586- 16 1.49 68 0.561 0.295 0.592- 16 1.49 69 0.620 0.432 0.682- 29 1.02 70 0.641 0.354 0.680- 29 1.02 71 0.643 0.267 0.303- 30 1.02 72 0.628 0.218 0.389- 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) 0.202534580 0.529207470 0.305630680 0.254462700 0.398978090 0.256853390 0.124258380 0.457975980 0.206919720 0.657680690 0.636700310 0.507011110 0.561066820 0.578913840 0.508253770 0.607729120 0.773788790 0.506867610 0.256431540 0.492149230 0.263785770 0.155826420 0.537653790 0.224656910 0.347917680 0.541361510 0.339876780 0.437108320 0.476927200 0.340730070 0.362289400 0.424286960 0.464317260 0.618205290 0.572820110 0.459173700 0.655319530 0.723337710 0.462102830 0.648547750 0.420227240 0.455578840 0.583597610 0.318846000 0.385116500 0.578501550 0.364625850 0.580117910 0.269008880 0.525232370 0.165960650 0.296463790 0.512343250 0.334670440 0.180303090 0.563398670 0.130312770 0.120511660 0.598788980 0.251739950 0.615971500 0.581059070 0.349504730 0.637993870 0.498094080 0.483509800 0.651238520 0.712465200 0.351611040 0.702887270 0.764815030 0.477759970 0.382684430 0.478525640 0.381609590 0.333110170 0.462043920 0.549703980 0.459119370 0.556640210 0.346971420 0.603173920 0.368049160 0.473632990 0.613669050 0.383412870 0.667093840 0.618614650 0.256132530 0.347781610 0.190884900 0.500599030 0.364072130 0.210372040 0.580058040 0.329740970 0.243509450 0.545445220 0.135208820 0.249305930 0.375960770 0.322680040 0.286186250 0.379938400 0.230095610 0.227681740 0.381925110 0.212147670 0.097744310 0.464202680 0.156862480 0.108715070 0.440270690 0.269116920 0.146648290 0.418138720 0.183312570 0.161808950 0.586621960 0.087203320 0.092094750 0.586391460 0.277709760 0.364323130 0.561430520 0.250011070 0.346758760 0.600242550 0.400952430 0.461081620 0.424416690 0.393241990 0.439186200 0.459589420 0.243924930 0.330817680 0.375147150 0.424006450 0.401753620 0.390018780 0.503569360 0.301498900 0.478516690 0.538731160 0.349092980 0.492502370 0.593686310 0.481957790 0.571579590 0.300862100 0.464967300 0.578831800 0.406842370 0.653586760 0.638219890 0.580107190 0.691757320 0.617983350 0.494519130 0.628220860 0.623425880 0.327608600 0.561160700 0.569021080 0.580413630 0.538984630 0.541963300 0.476478990 0.546605620 0.628856600 0.497348590 0.606977580 0.824205660 0.477489790 0.609807800 0.779294290 0.579811130 0.575655860 0.749628960 0.491736080 0.659112940 0.749947900 0.313683720 0.703270270 0.799749610 0.522501240 0.660048230 0.415135720 0.358824330 0.687713470 0.399773950 0.510377960 0.541815600 0.286853620 0.417960730 0.575441280 0.361655680 0.305506740 0.541255480 0.413947550 0.586333900 0.561346840 0.295168060 0.591762740 0.620256630 0.432036740 0.681910890 0.640714270 0.354382340 0.680199190 0.643195430 0.267161190 0.303462390 0.628133090 0.218262850 0.388937070 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) 0.20253458 0.52920747 0.30563068 0.25446270 0.39897809 0.25685339 0.12425838 0.45797598 0.20691972 0.65768069 0.63670031 0.50701111 0.56106682 0.57891384 0.50825377 0.60772912 0.77378879 0.50686761 0.25643154 0.49214923 0.26378577 0.15582642 0.53765379 0.22465691 0.34791768 0.54136151 0.33987678 0.43710832 0.47692720 0.34073007 0.36228940 0.42428696 0.46431726 0.61820529 0.57282011 0.45917370 0.65531953 0.72333771 0.46210283 0.64854775 0.42022724 0.45557884 0.58359761 0.31884600 0.38511650 0.57850155 0.36462585 0.58011791 0.26900888 0.52523237 0.16596065 0.29646379 0.51234325 0.33467044 0.18030309 0.56339867 0.13031277 0.12051166 0.59878898 0.25173995 0.61597150 0.58105907 0.34950473 0.63799387 0.49809408 0.48350980 0.65123852 0.71246520 0.35161104 0.70288727 0.76481503 0.47775997 0.38268443 0.47852564 0.38160959 0.33311017 0.46204392 0.54970398 0.45911937 0.55664021 0.34697142 0.60317392 0.36804916 0.47363299 0.61366905 0.38341287 0.66709384 0.61861465 0.25613253 0.34778161 0.19088490 0.50059903 0.36407213 0.21037204 0.58005804 0.32974097 0.24350945 0.54544522 0.13520882 0.24930593 0.37596077 0.32268004 0.28618625 0.37993840 0.23009561 0.22768174 0.38192511 0.21214767 0.09774431 0.46420268 0.15686248 0.10871507 0.44027069 0.26911692 0.14664829 0.41813872 0.18331257 0.16180895 0.58662196 0.08720332 0.09209475 0.58639146 0.27770976 0.36432313 0.56143052 0.25001107 0.34675876 0.60024255 0.40095243 0.46108162 0.42441669 0.39324199 0.43918620 0.45958942 0.24392493 0.33081768 0.37514715 0.42400645 0.40175362 0.39001878 0.50356936 0.30149890 0.47851669 0.53873116 0.34909298 0.49250237 0.59368631 0.48195779 0.57157959 0.30086210 0.46496730 0.57883180 0.40684237 0.65358676 0.63821989 0.58010719 0.69175732 0.61798335 0.49451913 0.62822086 0.62342588 0.32760860 0.56116070 0.56902108 0.58041363 0.53898463 0.54196330 0.47647899 0.54660562 0.62885660 0.49734859 0.60697758 0.82420566 0.47748979 0.60980780 0.77929429 0.57981113 0.57565586 0.74962896 0.49173608 0.65911294 0.74994790 0.31368372 0.70327027 0.79974961 0.52250124 0.66004823 0.41513572 0.35882433 0.68771347 0.39977395 0.51037796 0.54181560 0.28685362 0.41796073 0.57544128 0.36165568 0.30550674 0.54125548 0.41394755 0.58633390 0.56134684 0.29516806 0.59176274 0.62025663 0.43203674 0.68191089 0.64071427 0.35438234 0.68019919 0.64319543 0.26716119 0.30346239 0.62813309 0.21826285 0.38893707 position of ions in cartesian coordinates (Angst): 6.07603740 10.58414940 4.58446020 7.63388100 7.97956180 3.85280085 3.72775140 9.15951960 3.10379580 19.73042070 12.73400620 7.60516665 16.83200460 11.57827680 7.62380655 18.23187360 15.47577580 7.60301415 7.69294620 9.84298460 3.95678655 4.67479260 10.75307580 3.36985365 10.43753040 10.82723020 5.09815170 13.11324960 9.53854400 5.11095105 10.86868200 8.48573920 6.96475890 18.54615870 11.45640220 6.88760550 19.65958590 14.46675420 6.93154245 19.45643250 8.40454480 6.83368260 17.50792830 6.37692000 5.77674750 17.35504650 7.29251700 8.70176865 8.07026640 10.50464740 2.48940975 8.89391370 10.24686500 5.02005660 5.40909270 11.26797340 1.95469155 3.61534980 11.97577960 3.77609925 18.47914500 11.62118140 5.24257095 19.13981610 9.96188160 7.25264700 19.53715560 14.24930400 5.27416560 21.08661810 15.29630060 7.16639955 11.48053290 9.57051280 5.72414385 9.99330510 9.24087840 8.24555970 13.77358110 11.13280420 5.20457130 18.09521760 7.36098320 7.10449485 18.41007150 7.66825740 10.00640760 18.55843950 5.12265060 5.21672415 5.72654700 10.01198060 5.46108195 6.31116120 11.60116080 4.94611455 7.30528350 10.90890440 2.02813230 7.47917790 7.51921540 4.84020060 8.58558750 7.59876800 3.45143415 6.83045220 7.63850220 3.18221505 2.93232930 9.28405360 2.35293720 3.26145210 8.80541380 4.03675380 4.39944870 8.36277440 2.74968855 4.85426850 11.73243920 1.30804980 2.76284250 11.72782920 4.16564640 10.92969390 11.22861040 3.75016605 10.40276280 12.00485100 6.01428645 13.83244860 8.48833380 5.89862985 13.17558600 9.19178840 3.65887395 9.92453040 7.50294300 6.36009675 12.05260860 7.80037560 7.55354040 9.04496700 9.57033380 8.08096740 10.47278940 9.85004740 8.90529465 14.45873370 11.43159180 4.51293150 13.94901900 11.57663600 6.10263555 19.60760280 12.76439780 8.70160785 20.75271960 12.35966700 7.41778695 18.84662580 12.46851760 4.91412900 16.83482100 11.38042160 8.70620445 16.16953890 10.83926600 7.14718485 16.39816860 12.57713200 7.46022885 18.20932740 16.48411320 7.16234685 18.29423400 15.58588580 8.69716695 17.26967580 14.99257920 7.37604120 19.77338820 14.99895800 4.70525580 21.09810810 15.99499220 7.83751860 19.80144690 8.30271440 5.38236495 20.63140410 7.99547900 7.65566940 16.25446800 5.73707240 6.26941095 17.26323840 7.23311360 4.58260110 16.23766440 8.27895100 8.79500850 16.84040520 5.90336120 8.87644110 18.60769890 8.64073480 10.22866335 19.22142810 7.08764680 10.20298785 19.29586290 5.34322380 4.55193585 18.84399270 4.36525700 5.83405605 -------------------------------------------------------------------------------------------------------- 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 563001. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7969. 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 2379 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) : 0.1447225E+04 (-0.4419315E+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 = 13799.70467544 -Hartree energ DENC = -19318.42268531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71974494 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02361647 eigenvalues EBANDS = -1103.65041380 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.22488993 eV energy without entropy = 1447.20127345 energy(sigma->0) = 1447.21701777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223096E+04 (-0.1145956E+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 = 13799.70467544 -Hartree energ DENC = -19318.42268531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71974494 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03560997 eigenvalues EBANDS = -2326.75823979 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.12905743 eV energy without entropy = 224.09344747 energy(sigma->0) = 224.11718744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872146E+03 (-0.5837779E+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 = 13799.70467544 -Hartree energ DENC = -19318.42268531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71974494 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03427852 eigenvalues EBANDS = -2913.97148068 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.08551491 eV energy without entropy = -363.11979343 energy(sigma->0) = -363.09694108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7042915E+02 (-0.7015394E+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 = 13799.70467544 -Hartree energ DENC = -19318.42268531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71974494 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03921141 eigenvalues EBANDS = -2984.40556712 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.51466846 eV energy without entropy = -433.55387987 energy(sigma->0) = -433.52773893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1572308E+01 (-0.1569812E+01) number of electron 184.0000059 magnetization augmentation part 8.2864892 magnetization Broyden mixing: rms(total) = 0.42608E+01 rms(broyden)= 0.42583E+01 rms(prec ) = 0.44210E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.70467544 -Hartree energ DENC = -19318.42268531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71974494 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03938976 eigenvalues EBANDS = -2985.97805396 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.08697695 eV energy without entropy = -435.12636670 energy(sigma->0) = -435.10010686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4598450E+02 (-0.1480749E+02) number of electron 184.0000044 magnetization augmentation part 6.3924614 magnetization Broyden mixing: rms(total) = 0.20800E+01 rms(broyden)= 0.20792E+01 rms(prec ) = 0.21185E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1506 1.1506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.70467544 -Hartree energ DENC = -19747.22558873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.03448671 PAW double counting = 10121.16315667 -9975.67160691 entropy T*S EENTRO = 0.04848641 eigenvalues EBANDS = -2531.39779148 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.10247629 eV energy without entropy = -389.15096269 energy(sigma->0) = -389.11863842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3471907E+01 (-0.1356669E+01) number of electron 184.0000041 magnetization augmentation part 6.0997059 magnetization Broyden mixing: rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01 rms(prec ) = 0.10654E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2878 1.2878 1.2878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.70467544 -Hartree energ DENC = -19890.03992140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.25341270 PAW double counting = 15013.30922272 -14868.53779792 entropy T*S EENTRO = 0.02780390 eigenvalues EBANDS = -2392.58967059 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.63056956 eV energy without entropy = -385.65837346 energy(sigma->0) = -385.63983752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1477729E+01 (-0.2127247E+00) number of electron 184.0000042 magnetization augmentation part 6.1963254 magnetization Broyden mixing: rms(total) = 0.43317E+00 rms(broyden)= 0.43310E+00 rms(prec ) = 0.45278E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4746 2.2738 1.0750 1.0750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.70467544 -Hartree energ DENC = -19963.14737198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.24102028 PAW double counting = 17227.64940976 -17083.08756641 entropy T*S EENTRO = 0.03963537 eigenvalues EBANDS = -2321.79434836 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15284031 eV energy without entropy = -384.19247568 energy(sigma->0) = -384.16605210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5421074E+00 (-0.1746107E+00) number of electron 184.0000042 magnetization augmentation part 6.1678825 magnetization Broyden mixing: rms(total) = 0.13691E+00 rms(broyden)= 0.13675E+00 rms(prec ) = 0.15540E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3064 2.2904 1.0821 0.9266 0.9266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.70467544 -Hartree energ DENC = -20045.98516566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.45076559 PAW double counting = 18914.56856391 -18770.31605312 entropy T*S EENTRO = 0.02305285 eigenvalues EBANDS = -2242.29827750 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61073289 eV energy without entropy = -383.63378574 energy(sigma->0) = -383.61841718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7168839E-01 (-0.2656364E-01) number of electron 184.0000042 magnetization augmentation part 6.1600327 magnetization Broyden mixing: rms(total) = 0.10368E+00 rms(broyden)= 0.10351E+00 rms(prec ) = 0.12055E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1942 2.3088 1.0867 1.0364 0.7696 0.7696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.70467544 -Hartree energ DENC = -20062.17298236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.87018151 PAW double counting = 18974.43776318 -18830.15468080 entropy T*S EENTRO = 0.03468174 eigenvalues EBANDS = -2226.50038882 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53904451 eV energy without entropy = -383.57372625 energy(sigma->0) = -383.55060509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1924935E-01 (-0.2907502E-01) number of electron 184.0000042 magnetization augmentation part 6.1552833 magnetization Broyden mixing: rms(total) = 0.99302E-01 rms(broyden)= 0.99109E-01 rms(prec ) = 0.11678E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1748 2.2460 1.3267 1.0941 1.0941 0.9090 0.3792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.70467544 -Hartree energ DENC = -20071.38763095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.08118688 PAW double counting = 18997.94285839 -18853.63505193 entropy T*S EENTRO = 0.03921939 eigenvalues EBANDS = -2217.50675797 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51979515 eV energy without entropy = -383.55901454 energy(sigma->0) = -383.53286828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2598527E-01 (-0.2326767E-01) number of electron 184.0000042 magnetization augmentation part 6.1591195 magnetization Broyden mixing: rms(total) = 0.93372E-01 rms(broyden)= 0.93099E-01 rms(prec ) = 0.10689E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1213 2.1040 1.8242 1.0617 1.0617 0.7327 0.7327 0.3320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.70467544 -Hartree energ DENC = -20085.73725735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.30083101 PAW double counting = 18979.80490467 -18835.43996663 entropy T*S EENTRO = 0.04553866 eigenvalues EBANDS = -2203.41424128 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49380988 eV energy without entropy = -383.53934854 energy(sigma->0) = -383.50898943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1717115E-01 (-0.1799193E-01) number of electron 184.0000042 magnetization augmentation part 6.1541863 magnetization Broyden mixing: rms(total) = 0.66473E-01 rms(broyden)= 0.66174E-01 rms(prec ) = 0.79227E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1049 2.1332 2.1332 1.0951 1.0951 0.7535 0.7535 0.4379 0.4379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.70467544 -Hartree energ DENC = -20095.20159948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.47830507 PAW double counting = 18972.75792252 -18828.37145255 entropy T*S EENTRO = 0.04558815 eigenvalues EBANDS = -2194.13178347 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47663872 eV energy without entropy = -383.52222687 energy(sigma->0) = -383.49183477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1198423E-01 (-0.1987810E-02) number of electron 184.0000041 magnetization augmentation part 6.1525195 magnetization Broyden mixing: rms(total) = 0.32238E-01 rms(broyden)= 0.32051E-01 rms(prec ) = 0.43257E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2133 2.6310 2.6310 1.0999 1.0999 0.8960 0.8960 0.8660 0.4001 0.4001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.70467544 -Hartree energ DENC = -20107.49754522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.68392726 PAW double counting = 18966.57885880 -18822.16477157 entropy T*S EENTRO = 0.04376746 eigenvalues EBANDS = -2182.05527226 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46465449 eV energy without entropy = -383.50842194 energy(sigma->0) = -383.47924364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2665934E-02 (-0.1346632E-02) number of electron 184.0000042 magnetization augmentation part 6.1502817 magnetization Broyden mixing: rms(total) = 0.18844E-01 rms(broyden)= 0.18803E-01 rms(prec ) = 0.26325E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2174 2.9347 2.6069 1.1424 1.1424 1.0786 0.9203 0.9203 0.6042 0.4122 0.4122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.70467544 -Hartree energ DENC = -20126.48809916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96136095 PAW double counting = 18942.53952136 -18798.08776343 entropy T*S EENTRO = 0.04509755 eigenvalues EBANDS = -2163.37848686 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46198855 eV energy without entropy = -383.50708611 energy(sigma->0) = -383.47702107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6002352E-02 (-0.6105261E-03) number of electron 184.0000041 magnetization augmentation part 6.1487310 magnetization Broyden mixing: rms(total) = 0.19517E-01 rms(broyden)= 0.19503E-01 rms(prec ) = 0.24810E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2378 3.4044 2.5510 1.1914 1.1914 0.9965 0.9965 0.9745 0.7503 0.7503 0.4046 0.4046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.70467544 -Hartree energ DENC = -20133.95178809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03992011 PAW double counting = 18929.02700277 -18784.56964715 entropy T*S EENTRO = 0.04727209 eigenvalues EBANDS = -2156.00713168 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46799091 eV energy without entropy = -383.51526300 energy(sigma->0) = -383.48374827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8000057E-02 (-0.2919142E-03) number of electron 184.0000042 magnetization augmentation part 6.1484149 magnetization Broyden mixing: rms(total) = 0.16694E-01 rms(broyden)= 0.16635E-01 rms(prec ) = 0.20461E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2358 3.6436 2.5234 1.2501 1.2501 1.1875 1.0207 1.0207 0.7448 0.7448 0.6274 0.4085 0.4085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.70467544 -Hartree energ DENC = -20141.38268236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09139634 PAW double counting = 18910.61201202 -18766.14585252 entropy T*S EENTRO = 0.04994895 eigenvalues EBANDS = -2148.64719443 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47599096 eV energy without entropy = -383.52593991 energy(sigma->0) = -383.49264061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.6290820E-02 (-0.2803131E-03) number of electron 184.0000042 magnetization augmentation part 6.1478283 magnetization Broyden mixing: rms(total) = 0.12225E-01 rms(broyden)= 0.12207E-01 rms(prec ) = 0.15229E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2866 3.8039 2.5710 1.7271 1.3614 1.0940 1.0940 1.0011 1.0011 0.8286 0.8286 0.5998 0.4076 0.4076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.70467544 -Hartree energ DENC = -20145.49725743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11981745 PAW double counting = 18907.70023458 -18763.23452126 entropy T*S EENTRO = 0.05089307 eigenvalues EBANDS = -2144.56782924 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48228178 eV energy without entropy = -383.53317486 energy(sigma->0) = -383.49924614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.8970258E-02 (-0.4281883E-03) number of electron 184.0000042 magnetization augmentation part 6.1479008 magnetization Broyden mixing: rms(total) = 0.16797E-01 rms(broyden)= 0.16757E-01 rms(prec ) = 0.18650E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2300 3.9996 2.4985 1.7930 1.1383 1.1383 0.9942 0.9942 0.7686 0.7686 0.8390 0.8390 0.6325 0.4079 0.4079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.70467544 -Hartree energ DENC = -20149.14053479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12879265 PAW double counting = 18908.73974603 -18764.27432899 entropy T*S EENTRO = 0.04920618 eigenvalues EBANDS = -2140.94051417 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49125204 eV energy without entropy = -383.54045823 energy(sigma->0) = -383.50765410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.4532599E-03 (-0.3020618E-03) number of electron 184.0000042 magnetization augmentation part 6.1481796 magnetization Broyden mixing: rms(total) = 0.87787E-02 rms(broyden)= 0.87405E-02 rms(prec ) = 0.10629E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2820 4.5470 2.4474 2.4474 0.9881 0.9881 1.1105 1.1105 1.0914 0.8486 0.8486 0.7900 0.7900 0.4069 0.4069 0.4087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.70467544 -Hartree energ DENC = -20149.77691457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13859824 PAW double counting = 18907.54500020 -18763.07866586 entropy T*S EENTRO = 0.05038449 eigenvalues EBANDS = -2140.31558232 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49079878 eV energy without entropy = -383.54118327 energy(sigma->0) = -383.50759361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6494978E-02 (-0.6484269E-04) number of electron 184.0000042 magnetization augmentation part 6.1478657 magnetization Broyden mixing: rms(total) = 0.93222E-02 rms(broyden)= 0.93156E-02 rms(prec ) = 0.10676E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3249 5.1369 2.6271 2.3600 1.2247 1.2247 1.3553 0.8004 0.8004 1.0059 1.0059 0.8740 0.8740 0.6239 0.4078 0.4078 0.4699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.70467544 -Hartree energ DENC = -20152.72919740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15079285 PAW double counting = 18909.50486929 -18765.03874933 entropy T*S EENTRO = 0.05021582 eigenvalues EBANDS = -2137.38160602 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49729376 eV energy without entropy = -383.54750958 energy(sigma->0) = -383.51403237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4586325E-02 (-0.5760005E-04) number of electron 184.0000042 magnetization augmentation part 6.1479133 magnetization Broyden mixing: rms(total) = 0.40937E-02 rms(broyden)= 0.40545E-02 rms(prec ) = 0.49695E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3482 5.7116 2.7778 2.3466 1.3496 1.3496 1.3800 1.0574 1.0574 0.8352 0.8352 0.8652 0.8652 0.5955 0.5955 0.4077 0.4077 0.4818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.70467544 -Hartree energ DENC = -20154.11560966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14928241 PAW double counting = 18909.87739677 -18765.41026882 entropy T*S EENTRO = 0.04992775 eigenvalues EBANDS = -2135.99898957 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50188008 eV energy without entropy = -383.55180784 energy(sigma->0) = -383.51852267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3981091E-02 (-0.2403126E-04) number of electron 184.0000042 magnetization augmentation part 6.1476602 magnetization Broyden mixing: rms(total) = 0.49698E-02 rms(broyden)= 0.49650E-02 rms(prec ) = 0.56206E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3982 6.2463 2.9816 2.4749 1.6373 1.2148 1.2148 1.2375 1.2375 0.7977 0.7977 0.9044 0.9044 0.8920 0.7151 0.6235 0.4078 0.4078 0.4722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.70467544 -Hartree energ DENC = -20155.10229311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14745517 PAW double counting = 18911.55673985 -18767.08946474 entropy T*S EENTRO = 0.04977297 eigenvalues EBANDS = -2135.01445236 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50586118 eV energy without entropy = -383.55563415 energy(sigma->0) = -383.52245217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3527652E-02 (-0.1943182E-04) number of electron 184.0000042 magnetization augmentation part 6.1477591 magnetization Broyden mixing: rms(total) = 0.39290E-02 rms(broyden)= 0.39172E-02 rms(prec ) = 0.43575E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4434 7.0405 3.3204 2.2436 2.2436 1.2823 1.2823 1.2716 0.7865 0.7865 1.0462 1.0462 0.8817 0.8817 0.6840 0.6840 0.6555 0.4078 0.4078 0.4730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.70467544 -Hartree energ DENC = -20155.77164912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14456885 PAW double counting = 18914.77269921 -18770.30479204 entropy T*S EENTRO = 0.04980355 eigenvalues EBANDS = -2134.34640031 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50938883 eV energy without entropy = -383.55919238 energy(sigma->0) = -383.52599001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1787793E-02 (-0.9313155E-05) number of electron 184.0000042 magnetization augmentation part 6.1477702 magnetization Broyden mixing: rms(total) = 0.26940E-02 rms(broyden)= 0.26899E-02 rms(prec ) = 0.29948E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4493 7.4715 3.3825 2.2149 2.2149 1.3255 1.3255 1.2218 1.2218 0.8204 0.8204 0.9487 0.8562 0.8562 0.8359 0.8359 0.6740 0.6740 0.4078 0.4078 0.4693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.70467544 -Hartree energ DENC = -20156.11188802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14155786 PAW double counting = 18914.96389665 -18770.49531701 entropy T*S EENTRO = 0.04984527 eigenvalues EBANDS = -2134.00565241 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51117662 eV energy without entropy = -383.56102189 energy(sigma->0) = -383.52779171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8144912E-03 (-0.5421780E-05) number of electron 184.0000042 magnetization augmentation part 6.1477321 magnetization Broyden mixing: rms(total) = 0.11950E-02 rms(broyden)= 0.11876E-02 rms(prec ) = 0.14012E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4701 7.5318 3.6861 2.3407 2.3407 1.3892 1.3892 1.3612 1.0983 1.0983 0.8150 0.8150 0.8916 0.8916 0.9106 0.9106 0.7239 0.7239 0.6678 0.4078 0.4078 0.4705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.70467544 -Hartree energ DENC = -20156.22270993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14009495 PAW double counting = 18914.08227860 -18769.61339911 entropy T*S EENTRO = 0.05000218 eigenvalues EBANDS = -2133.89463883 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51199111 eV energy without entropy = -383.56199330 energy(sigma->0) = -383.52865851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1059459E-02 (-0.5570930E-05) number of electron 184.0000042 magnetization augmentation part 6.1476881 magnetization Broyden mixing: rms(total) = 0.14991E-02 rms(broyden)= 0.14968E-02 rms(prec ) = 0.16461E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5242 7.8039 4.2574 2.5094 2.5094 2.2832 1.2608 1.2608 0.8260 0.8260 1.1108 1.0628 1.0628 0.7841 0.7841 0.8900 0.8900 0.7075 0.7075 0.7107 0.4078 0.4078 0.4705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.70467544 -Hartree energ DENC = -20156.26050506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13826925 PAW double counting = 18914.65270445 -18770.18399854 entropy T*S EENTRO = 0.05006091 eigenvalues EBANDS = -2133.85596262 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51305057 eV energy without entropy = -383.56311148 energy(sigma->0) = -383.52973754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.5914430E-03 (-0.2705591E-05) number of electron 184.0000042 magnetization augmentation part 6.1476035 magnetization Broyden mixing: rms(total) = 0.11235E-02 rms(broyden)= 0.11203E-02 rms(prec ) = 0.12268E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5425 8.1587 4.8352 2.4913 2.4913 1.6988 1.6988 1.2775 1.2775 0.8326 0.8326 1.0039 1.0039 0.9873 0.9873 0.8399 0.8399 0.7892 0.7892 0.6782 0.6782 0.4078 0.4078 0.4706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.70467544 -Hartree energ DENC = -20156.32039121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13741702 PAW double counting = 18914.41387730 -18769.94533599 entropy T*S EENTRO = 0.05002541 eigenvalues EBANDS = -2133.79561558 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51364201 eV energy without entropy = -383.56366742 energy(sigma->0) = -383.53031715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.1799478E-03 (-0.1017487E-05) number of electron 184.0000042 magnetization augmentation part 6.1476190 magnetization Broyden mixing: rms(total) = 0.39267E-03 rms(broyden)= 0.38780E-03 rms(prec ) = 0.44688E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5475 8.1689 5.0118 2.5552 2.5552 1.8872 1.8872 1.3129 1.3129 1.0669 1.0669 0.8311 0.8311 1.0265 0.8361 0.8361 0.8238 0.8238 0.8041 0.8041 0.7058 0.7058 0.4078 0.4078 0.4705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.70467544 -Hartree energ DENC = -20156.33927207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13678061 PAW double counting = 18914.50721471 -18770.03866381 entropy T*S EENTRO = 0.04998210 eigenvalues EBANDS = -2133.77624454 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51382196 eV energy without entropy = -383.56380407 energy(sigma->0) = -383.53048266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1222104E-03 (-0.4494205E-06) number of electron 184.0000042 magnetization augmentation part 6.1476468 magnetization Broyden mixing: rms(total) = 0.21812E-03 rms(broyden)= 0.21757E-03 rms(prec ) = 0.26514E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5759 8.3293 5.2502 2.8060 2.8060 2.0435 2.0435 1.2836 1.2836 1.0623 1.0623 0.8312 0.8312 1.1323 0.8250 0.8250 0.9496 0.9496 0.8885 0.7638 0.7638 0.6912 0.6912 0.4078 0.4078 0.4705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.70467544 -Hartree energ DENC = -20156.36611944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13671491 PAW double counting = 18914.21534453 -18769.74686005 entropy T*S EENTRO = 0.04999001 eigenvalues EBANDS = -2133.74939518 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51394417 eV energy without entropy = -383.56393418 energy(sigma->0) = -383.53060751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1030800E-03 (-0.3649092E-06) number of electron 184.0000042 magnetization augmentation part 6.1476557 magnetization Broyden mixing: rms(total) = 0.24410E-03 rms(broyden)= 0.24391E-03 rms(prec ) = 0.26936E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5983 8.4886 5.7570 3.2427 2.3517 2.3517 1.6535 1.6535 1.0758 1.0758 1.2346 1.2346 1.2203 0.8309 0.8309 0.8239 0.8239 0.9014 0.9014 0.4078 0.4078 0.7930 0.7930 0.8504 0.6909 0.6909 0.4705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.70467544 -Hartree energ DENC = -20156.39586239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13695647 PAW double counting = 18913.89905527 -18769.43057608 entropy T*S EENTRO = 0.04999266 eigenvalues EBANDS = -2133.71999422 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51404725 eV energy without entropy = -383.56403992 energy(sigma->0) = -383.53071147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3357526E-04 (-0.1559596E-06) number of electron 184.0000042 magnetization augmentation part 6.1476580 magnetization Broyden mixing: rms(total) = 0.17802E-03 rms(broyden)= 0.17759E-03 rms(prec ) = 0.19601E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6049 8.5404 5.8599 3.3629 2.2209 2.2209 1.9865 1.9865 1.1829 1.1829 0.8309 0.8309 1.2078 1.2078 1.0387 1.0387 1.1263 0.8206 0.8206 0.4078 0.4078 0.7760 0.7760 0.9108 0.6940 0.6940 0.7307 0.4705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.70467544 -Hartree energ DENC = -20156.40054039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13700149 PAW double counting = 18914.01221526 -18769.54369586 entropy T*S EENTRO = 0.04999801 eigenvalues EBANDS = -2133.71544038 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51408083 eV energy without entropy = -383.56407884 energy(sigma->0) = -383.53074683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2726431E-04 (-0.1324037E-06) number of electron 184.0000042 magnetization augmentation part 6.1476589 magnetization Broyden mixing: rms(total) = 0.27527E-03 rms(broyden)= 0.27499E-03 rms(prec ) = 0.30793E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6401 8.7584 6.1872 3.6924 2.5379 2.3988 2.3988 1.5556 1.5556 0.8308 0.8308 1.1711 1.1711 1.0752 1.0752 1.2136 0.8237 0.8237 0.9846 0.9846 0.8303 0.8303 0.4078 0.4078 0.7666 0.7666 0.6873 0.6873 0.4705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.70467544 -Hartree energ DENC = -20156.40476449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13700870 PAW double counting = 18914.10987377 -18769.64132196 entropy T*S EENTRO = 0.05000826 eigenvalues EBANDS = -2133.71129341 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51410809 eV energy without entropy = -383.56411635 energy(sigma->0) = -383.53077751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1214851E-04 (-0.7751362E-07) number of electron 184.0000042 magnetization augmentation part 6.1476539 magnetization Broyden mixing: rms(total) = 0.12900E-03 rms(broyden)= 0.12869E-03 rms(prec ) = 0.14316E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6317 8.7860 6.3066 3.8623 2.4712 2.3748 2.3748 1.5286 1.5286 1.3995 1.1995 1.1995 0.8308 0.8308 1.0553 1.0553 1.0694 1.0694 0.8163 0.8163 0.8850 0.8850 0.4078 0.4078 0.7832 0.7832 0.6968 0.6968 0.7282 0.4705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.70467544 -Hartree energ DENC = -20156.40905661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13696573 PAW double counting = 18914.08208154 -18769.61357530 entropy T*S EENTRO = 0.05000159 eigenvalues EBANDS = -2133.70691823 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51412024 eV energy without entropy = -383.56412183 energy(sigma->0) = -383.53078744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6660917E-05 (-0.4773582E-07) number of electron 184.0000042 magnetization augmentation part 6.1476539 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13799.70467544 -Hartree energ DENC = -20156.41071598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13697276 PAW double counting = 18914.09914993 -18769.63063955 entropy T*S EENTRO = 0.04999244 eigenvalues EBANDS = -2133.70526754 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51412690 eV energy without entropy = -383.56411935 energy(sigma->0) = -383.53079105 -------------------------------------------------------------------------------------------------------- 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 -57.5913 2 -57.4305 3 -57.9724 4 -57.6496 5 -57.5670 6 -58.0268 7 -93.0745 8 -93.5276 9 -93.0594 10 -92.7951 11 -92.7816 12 -93.1772 13 -93.5776 14 -93.1388 15 -92.8336 16 -92.8007 17 -79.3766 18 -79.7192 19 -80.4377 20 -80.2501 21 -79.4977 22 -79.8102 23 -80.5015 24 -80.2966 25 -71.9841 26 -72.2367 27 -72.2559 28 -71.9483 29 -72.1621 30 -72.3427 31 -41.7081 32 -41.6143 33 -43.4181 34 -41.2266 35 -41.1819 36 -41.2865 37 -41.7691 38 -41.8040 39 -41.7399 40 -44.7579 41 -44.6875 42 -39.7611 43 -39.7318 44 -39.6963 45 -39.7702 46 -39.7289 47 -39.8121 48 -42.9307 49 -42.9431 50 -42.9166 51 -42.9742 52 -41.7654 53 -41.6783 54 -43.5380 55 -41.3708 56 -41.3062 57 -41.4447 58 -41.8234 59 -41.8520 60 -41.7990 61 -44.8239 62 -44.7421 63 -39.9204 64 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on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5064.45959 3576.72267 5158.50954 590.84009 -452.63994 1365.72045 Hartree 7062.54371 5704.51534 7389.35518 492.35691 -379.64049 1322.89541 E(xc) -723.80305 -724.01864 -723.83966 0.27782 -0.29899 -0.11443 Local -14118.96257-11270.10601-14514.85427 -1075.28127 810.58792 -2690.44067 n-local -65.32761 -63.01744 -64.66187 0.03932 -0.27009 -1.22431 augment 10.97541 10.20599 10.07336 -0.35702 1.46930 -0.06092 Kinetic 2746.01887 2741.82212 2721.31933 -7.68588 20.74310 3.28415 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.3329060 -11.1132341 -11.3356497 0.1899755 -0.0491888 0.0596815 in kB -2.0174806 -1.9783746 -2.0179690 0.0338194 -0.0087566 0.0106245 external PRESSURE = -2.0046081 kB Pullay 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0.910E-04 -.220E-04 -.749E+02 0.569E+02 -.445E+02 0.806E+02 -.611E+02 0.460E+02 -.568E+01 0.414E+01 -.148E+01 0.737E-04 -.410E-04 -.424E-04 -.695E+02 0.113E+02 0.646E+02 0.746E+02 -.980E+01 -.694E+02 -.515E+01 -.153E+01 0.479E+01 -.996E-04 -.101E-04 0.126E-03 -.343E+02 0.828E+02 -.331E+02 0.362E+02 -.882E+02 0.373E+02 -.194E+01 0.539E+01 -.430E+01 -.400E-04 0.143E-03 -.828E-04 ----------------------------------------------------------------------------------------------- 0.397E+02 -.587E+02 -.318E+02 -.156E-12 -.213E-12 0.256E-12 -.397E+02 0.587E+02 0.318E+02 0.867E-03 -.131E-02 -.732E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07604 10.58415 4.58446 -0.004239 -0.000071 -0.009850 7.63388 7.97956 3.85280 0.001026 -0.007878 -0.000334 3.72775 9.15952 3.10380 0.001119 -0.000223 0.001209 19.73042 12.73401 7.60517 -0.000121 0.008977 0.005858 16.83200 11.57828 7.62381 0.000369 0.000483 -0.003849 18.23187 15.47578 7.60301 0.000933 -0.006758 -0.005495 7.69295 9.84298 3.95679 0.001100 -0.000995 0.004834 4.67479 10.75308 3.36985 0.003909 -0.001135 0.001905 10.43753 10.82723 5.09815 0.004062 0.014406 -0.003170 13.11325 9.53854 5.11095 0.008230 -0.003609 0.004426 10.86868 8.48574 6.96476 -0.000749 -0.004480 -0.000892 18.54616 11.45640 6.88761 -0.003614 0.001087 0.001916 19.65959 14.46675 6.93154 0.000130 -0.004186 -0.004238 19.45643 8.40454 6.83368 -0.004317 -0.007006 0.003084 17.50793 6.37692 5.77675 -0.001808 0.002925 0.002861 17.35505 7.29252 8.70177 0.002436 -0.002670 -0.008040 8.07027 10.50465 2.48941 -0.002795 -0.003026 -0.012546 8.89391 10.24687 5.02006 0.000162 -0.002088 -0.003766 5.40909 11.26797 1.95469 -0.006271 0.005223 -0.008139 3.61535 11.97578 3.77610 -0.018448 -0.003838 0.012614 18.47915 11.62118 5.24257 -0.005675 -0.009831 0.008953 19.13982 9.96188 7.25265 -0.000868 0.012015 0.003132 19.53716 14.24930 5.27417 0.002348 0.002242 0.006745 21.08662 15.29630 7.16640 0.001003 0.001205 -0.005894 11.48053 9.57051 5.72414 0.004375 0.003139 -0.003648 9.99331 9.24088 8.24556 0.011817 0.002674 0.010670 13.77358 11.13280 5.20457 0.016077 -0.011283 -0.041242 18.09522 7.36098 7.10449 -0.001678 -0.000276 0.000931 18.41007 7.66826 10.00641 -0.005612 0.014904 0.006253 18.55844 5.12265 5.21672 -0.009911 -0.011583 0.018269 5.72655 10.01198 5.46108 0.001818 0.002237 0.003957 6.31116 11.60116 4.94611 0.001787 -0.000738 -0.001824 7.30528 10.90890 2.02813 0.004542 -0.006044 0.004305 7.47918 7.51922 4.84020 -0.003108 0.000010 -0.000173 8.58559 7.59877 3.45143 -0.005837 -0.001468 0.000587 6.83045 7.63850 3.18222 -0.001370 -0.003677 -0.000528 2.93233 9.28405 2.35294 0.000275 0.001687 0.000638 3.26145 8.80541 4.03675 -0.002495 0.001374 -0.000796 4.39945 8.36277 2.74969 -0.005341 0.000153 0.000861 4.85427 11.73244 1.30805 0.002229 -0.002124 0.004396 2.76284 11.72783 4.16565 0.020034 0.001693 -0.007814 10.92969 11.22861 3.75017 0.000742 -0.002651 0.008635 10.40276 12.00485 6.01429 -0.002939 -0.008816 -0.005302 13.83245 8.48833 5.89863 -0.003288 0.002889 -0.004422 13.17559 9.19179 3.65887 -0.000600 0.003592 0.004620 9.92453 7.50294 6.36010 0.000712 -0.001521 -0.003053 12.05261 7.80038 7.55354 0.001490 -0.000582 0.001271 9.04497 9.57033 8.08097 -0.010812 -0.001664 -0.005474 10.47279 9.85005 8.90529 -0.007339 -0.004510 -0.006554 14.45873 11.43159 4.51293 -0.015850 -0.008142 0.020995 13.94902 11.57664 6.10264 0.008154 0.008261 0.019503 19.60760 12.76440 8.70161 0.002327 0.004204 -0.002246 20.75272 12.35967 7.41779 0.002321 0.002050 -0.002781 18.84663 12.46852 4.91413 0.004984 0.005038 0.000218 16.83482 11.38042 8.70620 0.000085 0.000620 0.002495 16.16954 10.83927 7.14718 0.003458 -0.000810 0.004123 16.39817 12.57713 7.46023 0.001461 -0.003902 -0.000480 18.20933 16.48411 7.16235 -0.002534 0.010335 -0.002925 18.29423 15.58589 8.69717 0.003096 0.001745 -0.001835 17.26968 14.99258 7.37604 -0.002833 0.001964 -0.000246 19.77339 14.99896 4.70526 0.004510 -0.000274 -0.001361 21.09811 15.99499 7.83752 -0.001498 0.010302 0.009983 19.80145 8.30271 5.38236 0.003133 0.002122 0.000557 20.63140 7.99548 7.65567 0.002689 -0.000921 0.003296 16.25447 5.73707 6.26941 0.000994 0.005301 0.000746 17.26324 7.23311 4.58260 -0.000344 0.004901 -0.001036 16.23766 8.27895 8.79501 -0.002902 -0.006834 0.001477 16.84041 5.90336 8.87644 0.003091 -0.006153 -0.000742 18.60770 8.64073 10.22866 -0.004239 -0.003687 -0.002851 19.22143 7.08765 10.20299 0.008059 -0.006897 0.002812 19.29586 5.34322 4.55194 0.006252 0.002682 -0.011993 18.84399 4.36526 5.83406 -0.007902 0.009906 -0.013593 ----------------------------------------------------------------------------------- total drift: -0.001858 -0.023351 -0.001292 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5141269011 eV energy without entropy= -383.5641193458 energy(sigma->0) = -383.53079105 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.671 1.493 0.013 2.177 5 0.672 1.504 0.017 2.193 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.317 1.948 9 0.677 0.961 0.266 1.904 10 0.678 0.983 0.238 1.899 11 0.679 0.981 0.235 1.895 12 0.666 0.959 0.335 1.960 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.914 15 0.679 0.981 0.236 1.896 16 0.679 0.980 0.237 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.194 0.006 3.174 26 0.964 2.234 0.014 3.211 27 0.964 2.235 0.014 3.212 28 0.975 2.195 0.006 3.175 29 0.961 2.241 0.014 3.216 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.155 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.89 total amount of memory used by VASP MPI-rank0 563001. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7969. 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): 717.794 User time (sec): 643.913 System time (sec): 73.881 Elapsed time (sec): 719.961 Maximum memory used (kb): 1304756. Average memory used (kb): N/A Minor page faults: 389226 Major page faults: 0 Voluntary context switches: 13112