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 00:19:53 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.202 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- 65 1.49 66 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 0.120 0.599 0.252- 41 0.97 8 1.67 21 0.616 0.581 0.349- 54 0.98 12 1.65 22 0.638 0.498 0.483- 14 1.64 12 1.65 23 0.651 0.713 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- 69 1.02 70 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 0.425 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 0.302 0.479 0.539- 26 1.02 49 0.349 0.492 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 0.522- 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 0.304- 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) 0.202482220 0.529215280 0.305654850 0.254481030 0.399042290 0.256818750 0.124269310 0.457974740 0.206923070 0.657675450 0.636642250 0.507006080 0.561072110 0.578926050 0.508208140 0.607747830 0.773759130 0.506897510 0.256405580 0.492205210 0.263857890 0.155809950 0.537665610 0.224621780 0.347914940 0.541442160 0.339853890 0.437105010 0.476908850 0.340707560 0.362290580 0.424279090 0.464288660 0.618181780 0.572828160 0.459125270 0.655331570 0.723283590 0.462133920 0.648523000 0.420201830 0.455524760 0.583591320 0.318784090 0.385128210 0.578508220 0.364669500 0.580031360 0.269031780 0.525327310 0.166061180 0.296455300 0.512395680 0.334744050 0.180326130 0.563440850 0.130357050 0.120493050 0.598800340 0.251639510 0.615958390 0.581064230 0.349448180 0.637938860 0.498073470 0.483448730 0.651121520 0.712502640 0.351654730 0.702877360 0.764699700 0.477814270 0.382678590 0.478527270 0.381527200 0.333131460 0.462067930 0.549703080 0.459066720 0.556616120 0.346923250 0.603160800 0.368002090 0.473635880 0.613689160 0.383421060 0.667086280 0.618642950 0.256109640 0.347805060 0.190899100 0.500569190 0.364103540 0.210363020 0.580028640 0.329807370 0.243508690 0.545432650 0.135267240 0.249325410 0.376022340 0.322625670 0.286192320 0.379966760 0.230075690 0.227707080 0.381922460 0.212159870 0.097751990 0.464170370 0.156863190 0.108734760 0.440227200 0.269117730 0.146678520 0.418163410 0.183309360 0.161825040 0.586598390 0.087207680 0.092087710 0.586452090 0.277675920 0.364285470 0.561370430 0.250080370 0.346771320 0.600202350 0.400908980 0.461075660 0.424520790 0.393233880 0.439189160 0.459615880 0.243949660 0.330793150 0.375141240 0.424061500 0.401737840 0.390031380 0.503612550 0.301519210 0.478578460 0.538806710 0.349117360 0.492494590 0.593716440 0.481924140 0.571602330 0.300921080 0.464935700 0.578830800 0.406762340 0.653569030 0.638183440 0.580096980 0.691748630 0.617900070 0.494571730 0.628220320 0.623444030 0.327611680 0.561213380 0.568993660 0.580340260 0.539000400 0.541998560 0.476405960 0.546640910 0.628870840 0.497331230 0.606983990 0.824182040 0.477483930 0.609797320 0.779266440 0.579855460 0.575678300 0.749589350 0.491703050 0.659073380 0.749937360 0.313712360 0.703289680 0.799695900 0.522449140 0.660047150 0.415114760 0.358748850 0.687709360 0.399776290 0.510333700 0.541841910 0.286802010 0.417949000 0.575448460 0.361635620 0.305507050 0.541282460 0.414048280 0.586308590 0.561306950 0.295206230 0.591798390 0.620284110 0.432045010 0.681975060 0.640732590 0.354349200 0.680179590 0.643246500 0.267154450 0.303521920 0.628178390 0.218291510 0.389027290 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) 0.20248222 0.52921528 0.30565485 0.25448103 0.39904229 0.25681875 0.12426931 0.45797474 0.20692307 0.65767545 0.63664225 0.50700608 0.56107211 0.57892605 0.50820814 0.60774783 0.77375913 0.50689751 0.25640558 0.49220521 0.26385789 0.15580995 0.53766561 0.22462178 0.34791494 0.54144216 0.33985389 0.43710501 0.47690885 0.34070756 0.36229058 0.42427909 0.46428866 0.61818178 0.57282816 0.45912527 0.65533157 0.72328359 0.46213392 0.64852300 0.42020183 0.45552476 0.58359132 0.31878409 0.38512821 0.57850822 0.36466950 0.58003136 0.26903178 0.52532731 0.16606118 0.29645530 0.51239568 0.33474405 0.18032613 0.56344085 0.13035705 0.12049305 0.59880034 0.25163951 0.61595839 0.58106423 0.34944818 0.63793886 0.49807347 0.48344873 0.65112152 0.71250264 0.35165473 0.70287736 0.76469970 0.47781427 0.38267859 0.47852727 0.38152720 0.33313146 0.46206793 0.54970308 0.45906672 0.55661612 0.34692325 0.60316080 0.36800209 0.47363588 0.61368916 0.38342106 0.66708628 0.61864295 0.25610964 0.34780506 0.19089910 0.50056919 0.36410354 0.21036302 0.58002864 0.32980737 0.24350869 0.54543265 0.13526724 0.24932541 0.37602234 0.32262567 0.28619232 0.37996676 0.23007569 0.22770708 0.38192246 0.21215987 0.09775199 0.46417037 0.15686319 0.10873476 0.44022720 0.26911773 0.14667852 0.41816341 0.18330936 0.16182504 0.58659839 0.08720768 0.09208771 0.58645209 0.27767592 0.36428547 0.56137043 0.25008037 0.34677132 0.60020235 0.40090898 0.46107566 0.42452079 0.39323388 0.43918916 0.45961588 0.24394966 0.33079315 0.37514124 0.42406150 0.40173784 0.39003138 0.50361255 0.30151921 0.47857846 0.53880671 0.34911736 0.49249459 0.59371644 0.48192414 0.57160233 0.30092108 0.46493570 0.57883080 0.40676234 0.65356903 0.63818344 0.58009698 0.69174863 0.61790007 0.49457173 0.62822032 0.62344403 0.32761168 0.56121338 0.56899366 0.58034026 0.53900040 0.54199856 0.47640596 0.54664091 0.62887084 0.49733123 0.60698399 0.82418204 0.47748393 0.60979732 0.77926644 0.57985546 0.57567830 0.74958935 0.49170305 0.65907338 0.74993736 0.31371236 0.70328968 0.79969590 0.52244914 0.66004715 0.41511476 0.35874885 0.68770936 0.39977629 0.51033370 0.54184191 0.28680201 0.41794900 0.57544846 0.36163562 0.30550705 0.54128246 0.41404828 0.58630859 0.56130695 0.29520623 0.59179839 0.62028411 0.43204501 0.68197506 0.64073259 0.35434920 0.68017959 0.64324650 0.26715445 0.30352192 0.62817839 0.21829151 0.38902729 position of ions in cartesian coordinates (Angst): 6.07446660 10.58430560 4.58482275 7.63443090 7.98084580 3.85228125 3.72807930 9.15949480 3.10384605 19.73026350 12.73284500 7.60509120 16.83216330 11.57852100 7.62312210 18.23243490 15.47518260 7.60346265 7.69216740 9.84410420 3.95786835 4.67429850 10.75331220 3.36932670 10.43744820 10.82884320 5.09780835 13.11315030 9.53817700 5.11061340 10.86871740 8.48558180 6.96432990 18.54545340 11.45656320 6.88687905 19.65994710 14.46567180 6.93200880 19.45569000 8.40403660 6.83287140 17.50773960 6.37568180 5.77692315 17.35524660 7.29339000 8.70047040 8.07095340 10.50654620 2.49091770 8.89365900 10.24791360 5.02116075 5.40978390 11.26881700 1.95535575 3.61479150 11.97600680 3.77459265 18.47875170 11.62128460 5.24172270 19.13816580 9.96146940 7.25173095 19.53364560 14.25005280 5.27482095 21.08632080 15.29399400 7.16721405 11.48035770 9.57054540 5.72290800 9.99394380 9.24135860 8.24554620 13.77200160 11.13232240 5.20384875 18.09482400 7.36004180 7.10453820 18.41067480 7.66842120 10.00629420 18.55928850 5.12219280 5.21707590 5.72697300 10.01138380 5.46155310 6.31089060 11.60057280 4.94711055 7.30526070 10.90865300 2.02900860 7.47976230 7.52044680 4.83938505 8.58576960 7.59933520 3.45113535 6.83121240 7.63844920 3.18239805 2.93255970 9.28340740 2.35294785 3.26204280 8.80454400 4.03676595 4.40035560 8.36326820 2.74964040 4.85475120 11.73196780 1.30811520 2.76263130 11.72904180 4.16513880 10.92856410 11.22740860 3.75120555 10.40313960 12.00404700 6.01363470 13.83226980 8.49041580 5.89850820 13.17567480 9.19231760 3.65924490 9.92379450 7.50282480 6.36092250 12.05213520 7.80062760 7.55418825 9.04557630 9.57156920 8.08210065 10.47352080 9.84989180 8.90574660 14.45772420 11.43204660 4.51381620 13.94807100 11.57661600 6.10143510 19.60707090 12.76366880 8.70145470 20.75245890 12.35800140 7.41857595 18.84660960 12.46888060 4.91417520 16.83640140 11.37987320 8.70510390 16.17001200 10.83997120 7.14608940 16.39922730 12.57741680 7.45996845 18.20951970 16.48364080 7.16225895 18.29391960 15.58532880 8.69783190 17.27034900 14.99178700 7.37554575 19.77220140 14.99874720 4.70568540 21.09869040 15.99391800 7.83673710 19.80141450 8.30229520 5.38123275 20.63128080 7.99552580 7.65500550 16.25525730 5.73604020 6.26923500 17.26345380 7.23271240 4.58260575 16.23847380 8.28096560 8.79462885 16.83920850 5.90412460 8.87697585 18.60852330 8.64090020 10.22962590 19.22197770 7.08698400 10.20269385 19.29739500 5.34308900 4.55282880 18.84535170 4.36583020 5.83540935 -------------------------------------------------------------------------------------------------------- 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 563000. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. 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 2377 Maximum index for augmentation-charges 1419 (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) : 0.1447296E+04 (-0.4419428E+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 = 13801.78024362 -Hartree energ DENC = -19320.33450863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.73009619 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02416540 eigenvalues EBANDS = -1103.75429255 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.29565621 eV energy without entropy = 1447.27149081 energy(sigma->0) = 1447.28760108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223106E+04 (-0.1145934E+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 = 13801.78024362 -Hartree energ DENC = -19320.33450863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.73009619 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03581315 eigenvalues EBANDS = -2326.87189467 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.18970183 eV energy without entropy = 224.15388869 energy(sigma->0) = 224.17776412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872831E+03 (-0.5838475E+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 = 13801.78024362 -Hartree energ DENC = -19320.33450863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.73009619 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03472841 eigenvalues EBANDS = -2914.15387111 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.09335934 eV energy without entropy = -363.12808775 energy(sigma->0) = -363.10493548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7043476E+02 (-0.7015856E+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 = 13801.78024362 -Hartree energ DENC = -19320.33450863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.73009619 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03913286 eigenvalues EBANDS = -2984.59303930 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.52812308 eV energy without entropy = -433.56725594 energy(sigma->0) = -433.54116737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1572258E+01 (-0.1569762E+01) number of electron 184.0000059 magnetization augmentation part 8.2866698 magnetization Broyden mixing: rms(total) = 0.42614E+01 rms(broyden)= 0.42589E+01 rms(prec ) = 0.44216E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.78024362 -Hartree energ DENC = -19320.33450863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.73009619 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03939226 eigenvalues EBANDS = -2986.16555634 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.10038072 eV energy without entropy = -435.13977298 energy(sigma->0) = -435.11351147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4599649E+02 (-0.1480848E+02) number of electron 184.0000044 magnetization augmentation part 6.3927085 magnetization Broyden mixing: rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01 rms(prec ) = 0.21185E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1509 1.1509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.78024362 -Hartree energ DENC = -19749.23511031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.04757796 PAW double counting = 10122.43772415 -9976.94750519 entropy T*S EENTRO = 0.04760841 eigenvalues EBANDS = -2531.47613755 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.10389332 eV energy without entropy = -389.15150172 energy(sigma->0) = -389.11976278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3477029E+01 (-0.1342813E+01) number of electron 184.0000041 magnetization augmentation part 6.0999876 magnetization Broyden mixing: rms(total) = 0.10400E+01 rms(broyden)= 0.10397E+01 rms(prec ) = 0.10652E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2888 1.2888 1.2888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.78024362 -Hartree energ DENC = -19892.09055836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.27132184 PAW double counting = 15017.71031402 -14872.94135316 entropy T*S EENTRO = 0.02919326 eigenvalues EBANDS = -2392.62773136 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62686454 eV energy without entropy = -385.65605780 energy(sigma->0) = -385.63659563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1477746E+01 (-0.2069051E+00) number of electron 184.0000042 magnetization augmentation part 6.1969139 magnetization Broyden mixing: rms(total) = 0.43109E+00 rms(broyden)= 0.43102E+00 rms(prec ) = 0.45061E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4759 2.2764 1.0757 1.0757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.78024362 -Hartree energ DENC = -19965.27531101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.26432755 PAW double counting = 17236.02159725 -17091.46267320 entropy T*S EENTRO = 0.04163369 eigenvalues EBANDS = -2321.76064179 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.14911829 eV energy without entropy = -384.19075198 energy(sigma->0) = -384.16299618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5467667E+00 (-0.1554153E+00) number of electron 184.0000042 magnetization augmentation part 6.1674960 magnetization Broyden mixing: rms(total) = 0.13584E+00 rms(broyden)= 0.13567E+00 rms(prec ) = 0.15496E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3103 2.2888 1.0913 0.9306 0.9306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.78024362 -Hartree energ DENC = -20048.29213262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.47886752 PAW double counting = 18921.75160461 -18777.50250386 entropy T*S EENTRO = 0.02700904 eigenvalues EBANDS = -2242.08714554 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60235163 eV energy without entropy = -383.62936067 energy(sigma->0) = -383.61135464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5602090E-01 (-0.4474194E-01) number of electron 184.0000042 magnetization augmentation part 6.1599511 magnetization Broyden mixing: rms(total) = 0.99249E-01 rms(broyden)= 0.99080E-01 rms(prec ) = 0.11579E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1986 2.3082 1.1185 1.0003 0.7830 0.7830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.78024362 -Hartree energ DENC = -20064.49401765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.89023281 PAW double counting = 18976.21979242 -18831.93809238 entropy T*S EENTRO = 0.02725781 eigenvalues EBANDS = -2226.27345295 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54633072 eV energy without entropy = -383.57358853 energy(sigma->0) = -383.55541666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3831572E-01 (-0.9988219E-02) number of electron 184.0000042 magnetization augmentation part 6.1558345 magnetization Broyden mixing: rms(total) = 0.77402E-01 rms(broyden)= 0.77315E-01 rms(prec ) = 0.94148E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2084 2.2440 1.3560 1.1216 1.1216 0.9054 0.5018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.78024362 -Hartree energ DENC = -20074.11813586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.10865986 PAW double counting = 19001.80730525 -18857.49971948 entropy T*S EENTRO = 0.04183618 eigenvalues EBANDS = -2216.86991016 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50801500 eV energy without entropy = -383.54985118 energy(sigma->0) = -383.52196039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1351324E-01 (-0.1093566E-01) number of electron 184.0000042 magnetization augmentation part 6.1584103 magnetization Broyden mixing: rms(total) = 0.97969E-01 rms(broyden)= 0.97723E-01 rms(prec ) = 0.11114E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1481 2.0045 2.0045 1.0664 1.0664 0.7525 0.7525 0.3898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.78024362 -Hartree energ DENC = -20090.52166655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.36802469 PAW double counting = 18985.76353235 -18841.39394697 entropy T*S EENTRO = 0.04463501 eigenvalues EBANDS = -2200.77702952 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49450176 eV energy without entropy = -383.53913677 energy(sigma->0) = -383.50938010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1831191E-01 (-0.1845465E-01) number of electron 184.0000042 magnetization augmentation part 6.1542765 magnetization Broyden mixing: rms(total) = 0.69106E-01 rms(broyden)= 0.68786E-01 rms(prec ) = 0.81904E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1195 2.1488 2.1488 1.0660 1.0660 0.8549 0.8549 0.4083 0.4083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.78024362 -Hartree energ DENC = -20099.40916243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.52821482 PAW double counting = 18975.20506519 -18830.81387082 entropy T*S EENTRO = 0.04641668 eigenvalues EBANDS = -2192.05480252 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47618986 eV energy without entropy = -383.52260654 energy(sigma->0) = -383.49166208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1211993E-01 (-0.6051697E-02) number of electron 184.0000042 magnetization augmentation part 6.1519542 magnetization Broyden mixing: rms(total) = 0.30911E-01 rms(broyden)= 0.30682E-01 rms(prec ) = 0.41941E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2224 2.6344 2.6344 1.1093 1.1093 0.9230 0.9035 0.9035 0.3921 0.3921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.78024362 -Hartree energ DENC = -20110.03467927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70815323 PAW double counting = 18969.25447605 -18824.84090782 entropy T*S EENTRO = 0.04432927 eigenvalues EBANDS = -2181.61739060 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46406993 eV energy without entropy = -383.50839920 energy(sigma->0) = -383.47884635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2176427E-02 (-0.1308938E-02) number of electron 184.0000042 magnetization augmentation part 6.1503217 magnetization Broyden mixing: rms(total) = 0.25397E-01 rms(broyden)= 0.25352E-01 rms(prec ) = 0.32160E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2185 2.9207 2.6019 1.1396 1.1396 1.0996 0.9211 0.9211 0.6404 0.4004 0.4004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.78024362 -Hartree energ DENC = -20128.46219754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.97564786 PAW double counting = 18945.56516014 -18801.11452948 entropy T*S EENTRO = 0.04639638 eigenvalues EBANDS = -2163.49432007 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46189350 eV energy without entropy = -383.50828989 energy(sigma->0) = -383.47735896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5253841E-02 (-0.6840462E-03) number of electron 184.0000042 magnetization augmentation part 6.1491458 magnetization Broyden mixing: rms(total) = 0.25000E-01 rms(broyden)= 0.24969E-01 rms(prec ) = 0.30257E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2082 3.2479 2.5529 1.1784 1.1784 0.9544 0.9544 1.0367 0.6999 0.6749 0.4059 0.4059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.78024362 -Hartree energ DENC = -20135.64236203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05343434 PAW double counting = 18934.40908066 -18789.95388658 entropy T*S EENTRO = 0.04894590 eigenvalues EBANDS = -2156.40430885 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46714734 eV energy without entropy = -383.51609324 energy(sigma->0) = -383.48346264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6009928E-02 (-0.3583833E-03) number of electron 184.0000042 magnetization augmentation part 6.1485610 magnetization Broyden mixing: rms(total) = 0.20473E-01 rms(broyden)= 0.20402E-01 rms(prec ) = 0.24593E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2391 3.4719 2.5635 1.3166 1.2243 1.2243 1.0011 1.0011 0.8579 0.8579 0.5363 0.4070 0.4070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.78024362 -Hartree energ DENC = -20141.53960705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09627496 PAW double counting = 18921.23836706 -18776.77752352 entropy T*S EENTRO = 0.05080987 eigenvalues EBANDS = -2150.56342780 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47315727 eV energy without entropy = -383.52396714 energy(sigma->0) = -383.49009389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.1033222E-01 (-0.7340469E-03) number of electron 184.0000042 magnetization augmentation part 6.1476235 magnetization Broyden mixing: rms(total) = 0.23356E-01 rms(broyden)= 0.23288E-01 rms(prec ) = 0.25830E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1971 3.7016 2.5184 1.3900 1.3900 1.0026 1.0026 1.0170 0.7534 0.7534 0.6104 0.6104 0.4065 0.4065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.78024362 -Hartree energ DENC = -20147.64912770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13386687 PAW double counting = 18914.11034118 -18769.64925982 entropy T*S EENTRO = 0.04964916 eigenvalues EBANDS = -2144.50090840 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48348950 eV energy without entropy = -383.53313866 energy(sigma->0) = -383.50003922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1739466E-02 (-0.1830198E-03) number of electron 184.0000042 magnetization augmentation part 6.1482697 magnetization Broyden mixing: rms(total) = 0.15015E-01 rms(broyden)= 0.15006E-01 rms(prec ) = 0.16995E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2103 3.7787 2.5213 1.5269 1.5269 0.9838 0.9838 1.0670 1.0670 0.8572 0.8572 0.4104 0.4104 0.4770 0.4770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.78024362 -Hartree energ DENC = -20149.44755833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14552496 PAW double counting = 18912.91790733 -18768.45489170 entropy T*S EENTRO = 0.05009804 eigenvalues EBANDS = -2142.71825847 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48522896 eV energy without entropy = -383.53532700 energy(sigma->0) = -383.50192831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.4844225E-02 (-0.7944782E-04) number of electron 184.0000042 magnetization augmentation part 6.1481581 magnetization Broyden mixing: rms(total) = 0.10765E-01 rms(broyden)= 0.10759E-01 rms(prec ) = 0.12686E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3073 4.7473 2.4641 2.3521 1.1734 1.1734 1.2747 1.0328 1.0328 0.8622 0.8622 0.7607 0.4080 0.4080 0.5284 0.5284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.78024362 -Hartree energ DENC = -20151.45162107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15416414 PAW double counting = 18915.57121815 -18771.10890832 entropy T*S EENTRO = 0.05018274 eigenvalues EBANDS = -2140.72705803 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49007319 eV energy without entropy = -383.54025592 energy(sigma->0) = -383.50680076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7710077E-02 (-0.1012375E-03) number of electron 184.0000042 magnetization augmentation part 6.1477733 magnetization Broyden mixing: rms(total) = 0.95274E-02 rms(broyden)= 0.95036E-02 rms(prec ) = 0.10852E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3257 5.2790 2.5870 2.2500 1.2926 1.2926 1.1504 1.1018 1.1018 0.9578 0.9578 0.6735 0.6735 0.4075 0.4075 0.5390 0.5390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.78024362 -Hartree energ DENC = -20155.18648171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16830130 PAW double counting = 18916.13164819 -18771.66795685 entropy T*S EENTRO = 0.04951593 eigenvalues EBANDS = -2137.01475933 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49778326 eV energy without entropy = -383.54729919 energy(sigma->0) = -383.51428857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4173152E-02 (-0.6016894E-04) number of electron 184.0000042 magnetization augmentation part 6.1479400 magnetization Broyden mixing: rms(total) = 0.60694E-02 rms(broyden)= 0.60543E-02 rms(prec ) = 0.69143E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3899 6.1595 2.8139 2.4417 1.2590 1.2590 1.1882 1.1882 1.1698 1.0455 1.0455 0.8132 0.8132 0.5662 0.4075 0.4075 0.5250 0.5250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.78024362 -Hartree energ DENC = -20156.48670372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16833490 PAW double counting = 18916.20288353 -18771.73744448 entropy T*S EENTRO = 0.05017194 eigenvalues EBANDS = -2135.72114780 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50195642 eV energy without entropy = -383.55212835 energy(sigma->0) = -383.51868040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4405452E-02 (-0.2577159E-04) number of electron 184.0000042 magnetization augmentation part 6.1479729 magnetization Broyden mixing: rms(total) = 0.38365E-02 rms(broyden)= 0.38093E-02 rms(prec ) = 0.43837E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4120 6.5424 2.9867 2.3284 1.6389 1.5332 1.2237 1.2237 1.0535 1.0535 0.9474 0.9474 0.7206 0.6712 0.6712 0.4076 0.4076 0.5292 0.5292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.78024362 -Hartree energ DENC = -20157.62102508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16621763 PAW double counting = 18918.36348485 -18773.89740734 entropy T*S EENTRO = 0.05000224 eigenvalues EBANDS = -2134.58958338 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50636187 eV energy without entropy = -383.55636410 energy(sigma->0) = -383.52302928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2881747E-02 (-0.2075240E-04) number of electron 184.0000042 magnetization augmentation part 6.1480864 magnetization Broyden mixing: rms(total) = 0.44688E-02 rms(broyden)= 0.44645E-02 rms(prec ) = 0.49847E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4621 7.1403 3.2970 2.3134 1.7958 1.7958 1.1808 1.1808 1.1461 1.0743 1.0743 0.9057 0.9057 0.7525 0.7525 0.5948 0.4076 0.4076 0.5272 0.5272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.78024362 -Hartree energ DENC = -20157.99313314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16150281 PAW double counting = 18919.05776436 -18774.59104616 entropy T*S EENTRO = 0.05016642 eigenvalues EBANDS = -2134.21644712 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50924361 eV energy without entropy = -383.55941003 energy(sigma->0) = -383.52596575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1852520E-02 (-0.1021812E-04) number of electron 184.0000042 magnetization augmentation part 6.1479712 magnetization Broyden mixing: rms(total) = 0.15780E-02 rms(broyden)= 0.15673E-02 rms(prec ) = 0.18006E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4961 7.4390 3.6557 2.3116 2.0114 2.0114 1.1595 1.1595 1.1340 1.1340 0.9562 0.9562 0.9990 0.8984 0.8075 0.8075 0.6153 0.4076 0.4076 0.5258 0.5258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.78024362 -Hartree energ DENC = -20158.28818997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15858370 PAW double counting = 18919.28031897 -18774.81391324 entropy T*S EENTRO = 0.05004403 eigenvalues EBANDS = -2133.91988884 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51109613 eV energy without entropy = -383.56114017 energy(sigma->0) = -383.52777748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1245962E-02 (-0.7407185E-05) number of electron 184.0000042 magnetization augmentation part 6.1478245 magnetization Broyden mixing: rms(total) = 0.12064E-02 rms(broyden)= 0.11990E-02 rms(prec ) = 0.13517E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5287 7.8041 4.0137 2.1355 2.1355 1.7817 1.7817 1.1261 1.1261 1.2360 1.2360 0.9719 0.9719 0.9579 0.8023 0.8023 0.7290 0.6238 0.4076 0.4076 0.5255 0.5255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.78024362 -Hartree energ DENC = -20158.39648530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15682125 PAW double counting = 18919.77867258 -18775.31254179 entropy T*S EENTRO = 0.04999239 eigenvalues EBANDS = -2133.81075044 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51234210 eV energy without entropy = -383.56233449 energy(sigma->0) = -383.52900623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.5877815E-03 (-0.2139324E-05) number of electron 184.0000042 magnetization augmentation part 6.1478181 magnetization Broyden mixing: rms(total) = 0.10542E-02 rms(broyden)= 0.10518E-02 rms(prec ) = 0.11840E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5611 8.0300 4.3480 2.5525 2.5525 1.8641 1.8641 1.1461 1.1461 1.1176 1.1176 0.9506 0.9506 0.9768 0.8483 0.8483 0.7775 0.7775 0.6082 0.4076 0.4076 0.5260 0.5260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.78024362 -Hartree energ DENC = -20158.47845308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15563005 PAW double counting = 18919.95778014 -18775.49160923 entropy T*S EENTRO = 0.04992486 eigenvalues EBANDS = -2133.72815183 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51292988 eV energy without entropy = -383.56285474 energy(sigma->0) = -383.52957150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3092414E-03 (-0.1147568E-05) number of electron 184.0000042 magnetization augmentation part 6.1478429 magnetization Broyden mixing: rms(total) = 0.51316E-03 rms(broyden)= 0.51205E-03 rms(prec ) = 0.57983E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6124 8.1849 4.9134 2.6853 2.6853 1.9306 1.9306 1.3044 1.3044 1.1391 1.1391 1.0843 1.0843 0.9745 0.9745 0.7997 0.7997 0.8698 0.8009 0.6135 0.4076 0.4076 0.5259 0.5259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.78024362 -Hartree energ DENC = -20158.49000851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15488496 PAW double counting = 18919.98216506 -18775.51587639 entropy T*S EENTRO = 0.04997170 eigenvalues EBANDS = -2133.71632515 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51323912 eV energy without entropy = -383.56321082 energy(sigma->0) = -383.52989635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2345323E-03 (-0.9545426E-06) number of electron 184.0000042 magnetization augmentation part 6.1478214 magnetization Broyden mixing: rms(total) = 0.45000E-03 rms(broyden)= 0.44885E-03 rms(prec ) = 0.50179E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6203 8.3776 5.4643 2.7360 2.6658 1.9106 1.9106 1.3668 1.3668 1.1519 1.1519 1.0084 1.0084 1.0099 1.0099 0.9399 0.9399 0.8183 0.8183 0.7516 0.4076 0.4076 0.5259 0.5259 0.6128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.78024362 -Hartree energ DENC = -20158.51637273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15477423 PAW double counting = 18919.86063761 -18775.39448509 entropy T*S EENTRO = 0.04998101 eigenvalues EBANDS = -2133.68995789 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51347365 eV energy without entropy = -383.56345466 energy(sigma->0) = -383.53013399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6542724E-04 (-0.2580215E-06) number of electron 184.0000042 magnetization augmentation part 6.1478194 magnetization Broyden mixing: rms(total) = 0.27137E-03 rms(broyden)= 0.27099E-03 rms(prec ) = 0.30065E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5972 8.4026 5.5151 2.6905 2.6905 2.0273 2.0273 1.3398 1.3398 1.1408 1.1408 1.0389 1.0389 0.9408 0.9408 1.0528 0.9740 0.7906 0.7906 0.7839 0.7839 0.6125 0.4076 0.4076 0.5259 0.5259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.78024362 -Hartree energ DENC = -20158.52598584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15475431 PAW double counting = 18919.85083615 -18775.38472015 entropy T*S EENTRO = 0.04998639 eigenvalues EBANDS = -2133.68035915 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51353908 eV energy without entropy = -383.56352547 energy(sigma->0) = -383.53020121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2940851E-04 (-0.1055215E-06) number of electron 184.0000042 magnetization augmentation part 6.1478258 magnetization Broyden mixing: rms(total) = 0.17087E-03 rms(broyden)= 0.17019E-03 rms(prec ) = 0.19573E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6679 8.6529 6.0106 3.2888 2.5471 2.2245 1.9304 1.9304 1.2593 1.2593 1.1633 1.1633 1.1930 1.1930 0.9641 0.9641 0.9130 0.9130 0.9144 0.8081 0.8081 0.7847 0.6127 0.5259 0.5259 0.4076 0.4076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.78024362 -Hartree energ DENC = -20158.53268453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15472198 PAW double counting = 18919.79292171 -18775.32679535 entropy T*S EENTRO = 0.04998067 eigenvalues EBANDS = -2133.67366218 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51356849 eV energy without entropy = -383.56354915 energy(sigma->0) = -383.53022871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.5466095E-04 (-0.2354450E-06) number of electron 184.0000042 magnetization augmentation part 6.1478428 magnetization Broyden mixing: rms(total) = 0.17574E-03 rms(broyden)= 0.17531E-03 rms(prec ) = 0.18908E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6390 8.6979 6.0400 3.3031 2.4034 2.4034 2.0708 2.0708 1.2466 1.2466 1.1449 1.1449 1.1565 1.1565 0.9529 0.9529 0.9434 0.8811 0.8811 0.8134 0.8134 0.4076 0.4076 0.5259 0.5259 0.7648 0.6126 0.6849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.78024362 -Hartree energ DENC = -20158.54655816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15479754 PAW double counting = 18919.61704072 -18775.15090698 entropy T*S EENTRO = 0.04997323 eigenvalues EBANDS = -2133.65991872 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51362315 eV energy without entropy = -383.56359638 energy(sigma->0) = -383.53028089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6705672E-05 (-0.6349236E-07) number of electron 184.0000042 magnetization augmentation part 6.1478428 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.78024362 -Hartree energ DENC = -20158.54886189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15484147 PAW double counting = 18919.64280061 -18775.17668000 entropy T*S EENTRO = 0.04997821 eigenvalues EBANDS = -2133.65765747 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51362985 eV energy without entropy = -383.56360806 energy(sigma->0) = -383.53028926 -------------------------------------------------------------------------------------------------------- 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 -57.5922 2 -57.4290 3 -57.9739 4 -57.6493 5 -57.5645 6 -58.0236 7 -93.0745 8 -93.5284 9 -93.0561 10 -92.7888 11 -92.7823 12 -93.1745 13 -93.5756 14 -93.1402 15 -92.8329 16 -92.7997 17 -79.3744 18 -79.7158 19 -80.4413 20 -80.2508 21 -79.4960 22 -79.8077 23 -80.5012 24 -80.3008 25 -71.9807 26 -72.2363 27 -72.2516 28 -71.9491 29 -72.1605 30 -72.3394 31 -41.7105 32 -41.6169 33 -43.4166 34 -41.2274 35 -41.1820 36 -41.2871 37 -41.7703 38 -41.8047 39 -41.7414 40 -44.7623 41 -44.6904 42 -39.7724 43 -39.7445 44 -39.7029 45 -39.7712 46 -39.7300 47 -39.8141 48 -42.9287 49 -42.9424 50 -42.9175 51 -42.9719 52 -41.7662 53 -41.6792 54 -43.5356 55 -41.3727 56 -41.3085 57 -41.4472 58 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-5.9006 2.00001 89 -5.4013 2.05883 90 -5.3985 2.05656 91 -5.3498 1.97517 92 -5.3288 1.90943 93 -0.8340 -0.00000 94 -0.7700 -0.00000 95 -0.3720 -0.00000 96 -0.3461 -0.00000 97 -0.2073 -0.00000 98 -0.1093 -0.00000 99 -0.0656 -0.00000 100 -0.0437 -0.00000 101 0.1396 0.00000 102 0.2359 0.00000 103 0.2845 0.00000 104 0.3343 0.00000 105 0.3721 0.00000 106 0.4056 0.00000 107 0.5090 0.00000 108 0.5213 0.00000 109 0.5415 0.00000 110 0.5971 0.00000 111 0.6349 0.00000 112 0.6598 0.00000 113 0.6681 0.00000 114 0.6966 0.00000 115 0.7469 0.00000 116 0.7553 0.00000 117 0.8000 0.00000 118 0.8153 0.00000 119 0.8292 0.00000 120 0.8416 0.00000 121 0.9031 0.00000 122 0.9157 0.00000 123 0.9218 0.00000 124 1.0290 0.00000 125 1.0477 0.00000 126 1.0754 0.00000 127 1.0985 0.00000 128 1.1117 0.00000 129 1.1387 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.537 18.000 0.002 0.004 -0.001 -0.005 -0.014 0.005 0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005 0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435 -0.004 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.009 -0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003 0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642 total augmentation occupancy for first ion, spin component: 1 7.251 -3.072 0.101 0.203 -0.037 0.015 0.032 -0.006 -3.072 1.329 -0.076 -0.160 0.036 -0.008 -0.018 0.004 0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.006 0.203 -0.160 -0.000 1.587 0.001 -0.003 0.131 -0.002 -0.037 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5065.79261 3577.74578 5158.22896 590.58225 -452.80292 1366.51874 Hartree 7063.43764 5705.64570 7389.47027 491.75505 -379.90309 1323.69729 E(xc) -723.82264 -724.03930 -723.86459 0.27812 -0.29839 -0.11071 Local -14121.12287-11272.33298-14514.71017 -1074.28319 811.06157 -2692.01865 n-local -65.32375 -63.03377 -64.61807 0.05416 -0.26935 -1.26972 augment 10.96868 10.21048 10.07000 -0.36530 1.46700 -0.05965 Kinetic 2746.04694 2741.97859 2721.45319 -7.77921 20.71110 3.22353 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.2606345 -11.0627454 -11.2076720 0.2418847 -0.0340817 -0.0191679 in kB -2.0046148 -1.9693867 -1.9951864 0.0430602 -0.0060672 -0.0034123 external PRESSURE = -1.9897293 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.935E+02 -.310E+02 -.107E+03 -.923E+02 0.296E+02 0.103E+03 -.112E+01 0.135E+01 0.328E+01 0.121E-03 0.488E-05 0.132E-03 0.521E+02 0.182E+03 0.274E+02 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0.989E-04 -.272E+02 -.581E+02 -.545E+02 0.286E+02 0.649E+02 0.562E+02 -.133E+01 -.686E+01 -.166E+01 -.873E-04 -.282E-03 -.213E-04 -.749E+02 0.569E+02 -.445E+02 0.805E+02 -.611E+02 0.459E+02 -.567E+01 0.414E+01 -.147E+01 -.279E-03 0.232E-03 -.319E-04 -.695E+02 0.113E+02 0.646E+02 0.746E+02 -.978E+01 -.694E+02 -.515E+01 -.153E+01 0.478E+01 0.435E-03 0.168E-03 -.360E-03 -.344E+02 0.828E+02 -.331E+02 0.363E+02 -.881E+02 0.374E+02 -.194E+01 0.539E+01 -.431E+01 0.162E-03 -.395E-03 0.373E-03 ----------------------------------------------------------------------------------------------- 0.395E+02 -.586E+02 -.319E+02 -.369E-12 -.213E-12 0.249E-12 -.395E+02 0.586E+02 0.318E+02 0.108E-02 0.387E-02 -.674E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07447 10.58431 4.58482 0.014906 -0.006061 -0.009222 7.63443 7.98085 3.85228 -0.001196 -0.012811 0.002962 3.72808 9.15949 3.10385 -0.002896 -0.005850 -0.001370 19.73026 12.73285 7.60509 0.001827 0.012999 0.005676 16.83216 11.57852 7.62312 0.005436 -0.000278 -0.005025 18.23243 15.47518 7.60346 -0.004517 -0.002846 -0.002127 7.69217 9.84410 3.95787 0.022484 0.000633 -0.004759 4.67430 10.75331 3.36933 0.002962 -0.002447 0.016793 10.43745 10.82884 5.09781 -0.006626 -0.041803 0.014254 13.11315 9.53818 5.11061 -0.008217 0.011212 0.001657 10.86872 8.48558 6.96433 -0.005419 0.013126 -0.002779 18.54545 11.45656 6.88688 0.007276 -0.012987 -0.002619 19.65995 14.46567 6.93201 -0.030087 -0.003798 -0.004130 19.45569 8.40404 6.83287 0.001643 0.001187 0.002314 17.50774 6.37568 5.77692 0.016240 0.015624 -0.014848 17.35525 7.29339 8.70047 -0.007946 -0.006466 0.035291 8.07095 10.50655 2.49092 -0.008113 -0.002873 -0.008047 8.89366 10.24791 5.02116 -0.008937 -0.001249 -0.007899 5.40978 11.26882 1.95536 -0.004554 0.000978 -0.009976 3.61479 11.97601 3.77459 -0.015729 0.001748 0.009508 18.47875 11.62128 5.24172 -0.003083 -0.006151 0.012152 19.13817 9.96147 7.25173 0.001664 0.004405 0.000017 19.53365 14.25005 5.27482 0.011120 -0.002640 0.001498 21.08632 15.29399 7.16721 0.026479 0.005990 -0.011575 11.48036 9.57055 5.72291 -0.010532 -0.002295 0.009952 9.99394 9.24136 8.24555 0.007297 0.004185 0.008727 13.77200 11.13232 5.20385 0.020702 0.008673 -0.029007 18.09482 7.36004 7.10454 0.011885 0.005487 -0.018493 18.41067 7.66842 10.00629 -0.003654 0.011518 -0.004307 18.55929 5.12219 5.21708 -0.006057 -0.010219 0.013846 5.72697 10.01138 5.46155 -0.006206 0.000774 0.005238 6.31089 11.60057 4.94711 -0.001380 0.006521 -0.001017 7.30526 10.90865 2.02901 0.005144 -0.002588 0.001110 7.47976 7.52045 4.83939 -0.003512 -0.004481 0.009578 8.58577 7.59934 3.45114 0.000041 0.002738 -0.000794 6.83121 7.63845 3.18240 -0.006878 -0.000563 -0.005663 2.93256 9.28341 2.35295 0.000221 0.000760 0.001298 3.26204 8.80454 4.03677 -0.000323 0.005238 -0.003631 4.40036 8.36327 2.74964 -0.005439 -0.000469 0.000334 4.85475 11.73197 1.30812 0.000322 0.001294 -0.000965 2.76263 11.72904 4.16514 0.014031 -0.001204 -0.004819 10.92856 11.22741 3.75121 0.012179 0.012793 -0.026008 10.40314 12.00405 6.01363 -0.001960 0.019865 0.013883 13.83227 8.49042 5.89851 0.008129 -0.018823 0.008123 13.17567 9.19232 3.65924 0.000879 -0.003975 -0.009827 9.92379 7.50282 6.36092 0.001971 -0.002163 -0.005011 12.05214 7.80063 7.55419 0.004829 -0.002415 -0.000844 9.04558 9.57157 8.08210 -0.007578 -0.005495 -0.008605 10.47352 9.84989 8.90575 -0.002874 -0.005340 -0.006436 14.45772 11.43205 4.51382 -0.005908 -0.008372 -0.000399 13.94807 11.57662 6.10144 0.002157 0.006766 0.030564 19.60707 12.76367 8.70145 0.000796 0.002916 -0.001291 20.75246 12.35800 7.41858 0.003778 0.001567 -0.004820 18.84661 12.46888 4.91418 0.002707 0.003696 -0.001665 16.83640 11.37987 8.70510 -0.004637 0.000140 0.010027 16.17001 10.83997 7.14609 -0.004396 -0.006686 0.002329 16.39923 12.57742 7.45997 -0.006075 0.005182 0.000640 18.20952 16.48364 7.16226 0.000257 0.000986 0.002229 18.29392 15.58533 8.69783 0.001914 0.002298 -0.007622 17.27035 14.99179 7.37555 0.000992 0.003987 0.002684 19.77220 14.99875 4.70569 0.004217 0.000936 -0.001425 21.09869 15.99392 7.83674 -0.002578 0.015879 0.014997 19.80141 8.30230 5.38123 -0.001068 0.001515 0.008353 20.63128 7.99553 7.65501 -0.003299 0.000574 -0.000433 16.25526 5.73604 6.26924 -0.012974 -0.002430 0.005786 17.26345 7.23271 4.58261 -0.000615 -0.001506 0.005927 16.23847 8.28097 8.79463 0.001509 -0.010606 0.000433 16.83921 5.90412 8.87698 0.006550 0.005516 -0.003951 18.60852 8.64090 10.22963 -0.005701 -0.015258 -0.006784 19.22198 7.08698 10.20269 -0.004390 0.003473 -0.000441 19.29740 5.34309 4.55283 -0.001829 0.002151 -0.005698 18.84535 4.36583 5.83541 -0.007358 0.007816 -0.013847 ----------------------------------------------------------------------------------- total drift: -0.000315 -0.011488 -0.004967 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5136298542 eV energy without entropy= -383.5636080618 energy(sigma->0) = -383.53028926 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.672 1.493 0.013 2.178 5 0.672 1.505 0.017 2.194 6 0.671 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.318 1.948 9 0.678 0.962 0.266 1.905 10 0.679 0.984 0.239 1.901 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.960 13 0.672 0.959 0.318 1.950 14 0.673 0.966 0.274 1.913 15 0.679 0.981 0.236 1.896 16 0.679 0.979 0.237 1.895 17 1.244 2.949 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 2.945 0.010 4.200 25 0.974 2.194 0.006 3.173 26 0.964 2.234 0.014 3.211 27 0.964 2.235 0.014 3.213 28 0.975 2.195 0.006 3.176 29 0.961 2.240 0.014 3.215 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 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 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 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 0.152 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 91.90 total amount of memory used by VASP MPI-rank0 563000. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. 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): 743.221 User time (sec): 651.310 System time (sec): 91.911 Elapsed time (sec): 743.788 Maximum memory used (kb): 1305424. Average memory used (kb): N/A Minor page faults: 381056 Major page faults: 0 Voluntary context switches: 13006