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 04:14:21 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- 50 1.02 51 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 0.424 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 0.478 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 0.494- 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 0.477- 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 0.305- 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) 0.202553740 0.529201230 0.305615500 0.254454970 0.398942850 0.256865570 0.124257060 0.457979820 0.206921170 0.657683340 0.636727550 0.507020310 0.561064560 0.578910540 0.508263350 0.607722060 0.773792800 0.506844570 0.256440690 0.492120240 0.263758170 0.155835730 0.537652120 0.224671740 0.347922370 0.541359280 0.339872870 0.437118530 0.476929910 0.340744000 0.362286810 0.424277200 0.464337760 0.618211400 0.572822800 0.459198030 0.655326670 0.723360310 0.462089930 0.648552690 0.420227490 0.455600790 0.583593640 0.318868260 0.385123750 0.578504460 0.364609740 0.580124890 0.269006070 0.525198900 0.165903460 0.296464800 0.512327740 0.334651330 0.180287230 0.563390690 0.130294120 0.120508550 0.598786750 0.251783770 0.615969900 0.581049980 0.349534570 0.638009830 0.498108070 0.483532410 0.651272740 0.712456650 0.351607480 0.702891330 0.764856540 0.477739620 0.382690940 0.478522590 0.381633290 0.333108200 0.462040760 0.549717280 0.459147520 0.556642030 0.346948370 0.603173820 0.368064410 0.473645350 0.613659200 0.383421570 0.667106050 0.618598830 0.256133310 0.347789740 0.190882070 0.500616480 0.364068750 0.210373410 0.580063480 0.329717000 0.243509470 0.545441820 0.135197460 0.249295800 0.375941630 0.322707240 0.286180960 0.379930590 0.230098030 0.227671500 0.381920820 0.212138030 0.097741790 0.464213430 0.156863370 0.108705870 0.440285560 0.269115400 0.146634020 0.418127910 0.183313080 0.161804390 0.586629620 0.087202490 0.092107250 0.586370310 0.277712730 0.364337460 0.561446850 0.249998570 0.346750880 0.600246520 0.400961780 0.461081940 0.424383850 0.393241730 0.439184500 0.459585020 0.243918770 0.330826240 0.375146560 0.423980770 0.401758230 0.390017100 0.503555410 0.301484780 0.478489800 0.538693360 0.349084210 0.492502900 0.593673650 0.481963520 0.571564200 0.300853560 0.464980200 0.578834450 0.406894370 0.653592890 0.638238890 0.580111970 0.691760490 0.618011740 0.494494580 0.628224320 0.623419910 0.327613920 0.561145950 0.569030610 0.580432700 0.538983090 0.541949570 0.476509910 0.546596810 0.628847490 0.497352330 0.606973900 0.824224730 0.477489610 0.609815320 0.779305150 0.579788020 0.575642270 0.749642210 0.491745480 0.659129490 0.749948940 0.313675930 0.703261170 0.799773350 0.522528450 0.660051850 0.415146600 0.358852860 0.687714830 0.399773550 0.510394380 0.541809940 0.286878840 0.417965680 0.575438610 0.361672010 0.305499360 0.541245510 0.413903760 0.586343540 0.561362690 0.295150280 0.591749310 0.620244040 0.432037010 0.681887350 0.640712390 0.354384670 0.680207560 0.643181980 0.267163950 0.303428130 0.628114140 0.218258690 0.388892260 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) 0.20255374 0.52920123 0.30561550 0.25445497 0.39894285 0.25686557 0.12425706 0.45797982 0.20692117 0.65768334 0.63672755 0.50702031 0.56106456 0.57891054 0.50826335 0.60772206 0.77379280 0.50684457 0.25644069 0.49212024 0.26375817 0.15583573 0.53765212 0.22467174 0.34792237 0.54135928 0.33987287 0.43711853 0.47692991 0.34074400 0.36228681 0.42427720 0.46433776 0.61821140 0.57282280 0.45919803 0.65532667 0.72336031 0.46208993 0.64855269 0.42022749 0.45560079 0.58359364 0.31886826 0.38512375 0.57850446 0.36460974 0.58012489 0.26900607 0.52519890 0.16590346 0.29646480 0.51232774 0.33465133 0.18028723 0.56339069 0.13029412 0.12050855 0.59878675 0.25178377 0.61596990 0.58104998 0.34953457 0.63800983 0.49810807 0.48353241 0.65127274 0.71245665 0.35160748 0.70289133 0.76485654 0.47773962 0.38269094 0.47852259 0.38163329 0.33310820 0.46204076 0.54971728 0.45914752 0.55664203 0.34694837 0.60317382 0.36806441 0.47364535 0.61365920 0.38342157 0.66710605 0.61859883 0.25613331 0.34778974 0.19088207 0.50061648 0.36406875 0.21037341 0.58006348 0.32971700 0.24350947 0.54544182 0.13519746 0.24929580 0.37594163 0.32270724 0.28618096 0.37993059 0.23009803 0.22767150 0.38192082 0.21213803 0.09774179 0.46421343 0.15686337 0.10870587 0.44028556 0.26911540 0.14663402 0.41812791 0.18331308 0.16180439 0.58662962 0.08720249 0.09210725 0.58637031 0.27771273 0.36433746 0.56144685 0.24999857 0.34675088 0.60024652 0.40096178 0.46108194 0.42438385 0.39324173 0.43918450 0.45958502 0.24391877 0.33082624 0.37514656 0.42398077 0.40175823 0.39001710 0.50355541 0.30148478 0.47848980 0.53869336 0.34908421 0.49250290 0.59367365 0.48196352 0.57156420 0.30085356 0.46498020 0.57883445 0.40689437 0.65359289 0.63823889 0.58011197 0.69176049 0.61801174 0.49449458 0.62822432 0.62341991 0.32761392 0.56114595 0.56903061 0.58043270 0.53898309 0.54194957 0.47650991 0.54659681 0.62884749 0.49735233 0.60697390 0.82422473 0.47748961 0.60981532 0.77930515 0.57978802 0.57564227 0.74964221 0.49174548 0.65912949 0.74994894 0.31367593 0.70326117 0.79977335 0.52252845 0.66005185 0.41514660 0.35885286 0.68771483 0.39977355 0.51039438 0.54180994 0.28687884 0.41796568 0.57543861 0.36167201 0.30549936 0.54124551 0.41390376 0.58634354 0.56136269 0.29515028 0.59174931 0.62024404 0.43203701 0.68188735 0.64071239 0.35438467 0.68020756 0.64318198 0.26716395 0.30342813 0.62811414 0.21825869 0.38889226 position of ions in cartesian coordinates (Angst): 6.07661220 10.58402460 4.58423250 7.63364910 7.97885700 3.85298355 3.72771180 9.15959640 3.10381755 19.73050020 12.73455100 7.60530465 16.83193680 11.57821080 7.62395025 18.23166180 15.47585600 7.60266855 7.69322070 9.84240480 3.95637255 4.67507190 10.75304240 3.37007610 10.43767110 10.82718560 5.09809305 13.11355590 9.53859820 5.11116000 10.86860430 8.48554400 6.96506640 18.54634200 11.45645600 6.88797045 19.65980010 14.46720620 6.93134895 19.45658070 8.40454980 6.83401185 17.50780920 6.37736520 5.77685625 17.35513380 7.29219480 8.70187335 8.07018210 10.50397800 2.48855190 8.89394400 10.24655480 5.01976995 5.40861690 11.26781380 1.95441180 3.61525650 11.97573500 3.77675655 18.47909700 11.62099960 5.24301855 19.14029490 9.96216140 7.25298615 19.53818220 14.24913300 5.27411220 21.08673990 15.29713080 7.16609430 11.48072820 9.57045180 5.72449935 9.99324600 9.24081520 8.24575920 13.77442560 11.13284060 5.20422555 18.09521460 7.36128820 7.10468025 18.40977600 7.66843140 10.00659075 18.55796490 5.12266620 5.21684610 5.72646210 10.01232960 5.46103125 6.31120230 11.60126960 4.94575500 7.30528410 10.90883640 2.02796190 7.47887400 7.51883260 4.84060860 8.58542880 7.59861180 3.45147045 6.83014500 7.63841640 3.18207045 2.93225370 9.28426860 2.35295055 3.26117610 8.80571120 4.03673100 4.39902060 8.36255820 2.74969620 4.85413170 11.73259240 1.30803735 2.76321750 11.72740620 4.16569095 10.93012380 11.22893700 3.74997855 10.40252640 12.00493040 6.01442670 13.83245820 8.48767700 5.89862595 13.17553500 9.19170040 3.65878155 9.92478720 7.50293120 6.35971155 12.05274690 7.80034200 7.55333115 9.04454340 9.56979600 8.08040040 10.47252630 9.85005800 8.90510475 14.45890560 11.43128400 4.51280340 13.94940600 11.57668900 6.10341555 19.60778670 12.76477780 8.70167955 20.75281470 12.36023480 7.41741870 18.84672960 12.46839820 4.91420880 16.83437850 11.38061220 8.70649050 16.16949270 10.83899140 7.14764865 16.39790430 12.57694980 7.46028495 18.20921700 16.48449460 7.16234415 18.29445960 15.58610300 8.69682030 17.26926810 14.99284420 7.37618220 19.77388470 14.99897880 4.70513895 21.09783510 15.99546700 7.83792675 19.80155550 8.30293200 5.38279290 20.63144490 7.99547100 7.65591570 16.25429820 5.73757680 6.26948520 17.26315830 7.23344020 4.58249040 16.23736530 8.27807520 8.79515310 16.84088070 5.90300560 8.87623965 18.60732120 8.64074020 10.22831025 19.22137170 7.08769340 10.20311340 19.29545940 5.34327900 4.55142195 18.84342420 4.36517380 5.83338390 -------------------------------------------------------------------------------------------------------- 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 2378 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) : 0.1447182E+04 (-0.4419270E+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 = 13798.72151017 -Hartree energ DENC = -19317.51955269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71481090 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02354431 eigenvalues EBANDS = -1103.60858396 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.18168090 eV energy without entropy = 1447.15813660 energy(sigma->0) = 1447.17383280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223072E+04 (-0.1145948E+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 = 13798.72151017 -Hartree energ DENC = -19317.51955269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71481090 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03555823 eigenvalues EBANDS = -2326.69302831 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.10925049 eV energy without entropy = 224.07369225 energy(sigma->0) = 224.09739774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5871905E+03 (-0.5837528E+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 = 13798.72151017 -Hartree energ DENC = -19317.51955269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71481090 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03405625 eigenvalues EBANDS = -2913.88199694 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.08122013 eV energy without entropy = -363.11527638 energy(sigma->0) = -363.09257221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7042754E+02 (-0.7015253E+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 = 13798.72151017 -Hartree energ DENC = -19317.51955269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71481090 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03923592 eigenvalues EBANDS = -2984.31471377 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.50875729 eV energy without entropy = -433.54799321 energy(sigma->0) = -433.52183593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1572423E+01 (-0.1569926E+01) number of electron 184.0000060 magnetization augmentation part 8.2863679 magnetization Broyden mixing: rms(total) = 0.42604E+01 rms(broyden)= 0.42580E+01 rms(prec ) = 0.44206E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.72151017 -Hartree energ DENC = -19317.51955269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71481090 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03940136 eigenvalues EBANDS = -2985.88730257 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.08118065 eV energy without entropy = -435.12058201 energy(sigma->0) = -435.09431444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4597952E+02 (-0.1480735E+02) number of electron 184.0000045 magnetization augmentation part 6.3922605 magnetization Broyden mixing: rms(total) = 0.20798E+01 rms(broyden)= 0.20791E+01 rms(prec ) = 0.21184E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1505 1.1505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.72151017 -Hartree energ DENC = -19746.28772524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.02883309 PAW double counting = 10120.31263233 -9974.82053080 entropy T*S EENTRO = 0.04867679 eigenvalues EBANDS = -2531.34676559 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.10166366 eV energy without entropy = -389.15034045 energy(sigma->0) = -389.11788926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3470490E+01 (-0.1359745E+01) number of electron 184.0000042 magnetization augmentation part 6.0996009 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= 1.2876 1.2876 1.2876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.72151017 -Hartree energ DENC = -19889.07918948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.24598737 PAW double counting = 15010.85805693 -14866.08557238 entropy T*S EENTRO = 0.02755013 eigenvalues EBANDS = -2392.56122239 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.63117407 eV energy without entropy = -385.65872420 energy(sigma->0) = -385.64035744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1478408E+01 (-0.2127045E+00) number of electron 184.0000043 magnetization augmentation part 6.1960183 magnetization Broyden mixing: rms(total) = 0.43346E+00 rms(broyden)= 0.43339E+00 rms(prec ) = 0.45306E+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 = 13798.72151017 -Hartree energ DENC = -19962.17010321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.23285037 PAW double counting = 17224.21615912 -17079.65325456 entropy T*S EENTRO = 0.03965202 eigenvalues EBANDS = -2321.78128531 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15276581 eV energy without entropy = -384.19241782 energy(sigma->0) = -384.16598315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5412571E+00 (-0.1762976E+00) number of electron 184.0000043 magnetization augmentation part 6.1677981 magnetization Broyden mixing: rms(total) = 0.13747E+00 rms(broyden)= 0.13731E+00 rms(prec ) = 0.15589E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3058 2.2898 1.0819 0.9257 0.9257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.72151017 -Hartree energ DENC = -20045.01003622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.44313355 PAW double counting = 18911.80125114 -18767.54758972 entropy T*S EENTRO = 0.02275586 eigenvalues EBANDS = -2242.28423904 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61150867 eV energy without entropy = -383.63426453 energy(sigma->0) = -383.61909396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7268310E-01 (-0.2581392E-01) number of electron 184.0000043 magnetization augmentation part 6.1599218 magnetization Broyden mixing: rms(total) = 0.10290E+00 rms(broyden)= 0.10273E+00 rms(prec ) = 0.11975E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1969 2.3081 1.0890 1.0351 0.7763 0.7763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.72151017 -Hartree energ DENC = -20061.13536525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.86063266 PAW double counting = 18971.09665585 -18826.81243983 entropy T*S EENTRO = 0.03456465 eigenvalues EBANDS = -2226.54608942 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53882557 eV energy without entropy = -383.57339022 energy(sigma->0) = -383.55034712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1905722E-01 (-0.2878159E-01) number of electron 184.0000043 magnetization augmentation part 6.1551450 magnetization Broyden mixing: rms(total) = 0.99276E-01 rms(broyden)= 0.99089E-01 rms(prec ) = 0.11673E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1758 2.2447 1.3288 1.0954 1.0954 0.9082 0.3826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.72151017 -Hartree energ DENC = -20070.52607029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.07534838 PAW double counting = 18994.69737575 -18850.38784392 entropy T*S EENTRO = 0.03910462 eigenvalues EBANDS = -2217.38089866 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51976835 eV energy without entropy = -383.55887297 energy(sigma->0) = -383.53280323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2575893E-01 (-0.2376941E-01) number of electron 184.0000043 magnetization augmentation part 6.1589984 magnetization Broyden mixing: rms(total) = 0.93451E-01 rms(broyden)= 0.93178E-01 rms(prec ) = 0.10695E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1215 2.1054 1.8209 1.0613 1.0613 0.7338 0.7338 0.3338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.72151017 -Hartree energ DENC = -20084.80549692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.29395580 PAW double counting = 18976.27159431 -18831.90530847 entropy T*S EENTRO = 0.04536349 eigenvalues EBANDS = -2203.35733339 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49400942 eV energy without entropy = -383.53937292 energy(sigma->0) = -383.50913059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1727767E-01 (-0.1789932E-01) number of electron 184.0000043 magnetization augmentation part 6.1540293 magnetization Broyden mixing: rms(total) = 0.66386E-01 rms(broyden)= 0.66090E-01 rms(prec ) = 0.79132E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1041 2.1279 2.1279 1.0940 1.0940 0.7582 0.7582 0.4364 0.4364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.72151017 -Hartree energ DENC = -20094.20944073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.47076862 PAW double counting = 18969.50455998 -18825.11710843 entropy T*S EENTRO = 0.04545776 eigenvalues EBANDS = -2194.13418473 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47673175 eV energy without entropy = -383.52218951 energy(sigma->0) = -383.49188434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1188325E-01 (-0.1957582E-02) number of electron 184.0000043 magnetization augmentation part 6.1523766 magnetization Broyden mixing: rms(total) = 0.32263E-01 rms(broyden)= 0.32080E-01 rms(prec ) = 0.43319E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2127 2.6279 2.6279 1.0962 1.0962 0.9035 0.9035 0.8562 0.4013 0.4013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.72151017 -Hartree energ DENC = -20106.36037036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67405010 PAW double counting = 18963.36216400 -18818.94749952 entropy T*S EENTRO = 0.04356776 eigenvalues EBANDS = -2182.19997623 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46484849 eV energy without entropy = -383.50841625 energy(sigma->0) = -383.47937108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2668136E-02 (-0.1375860E-02) number of electron 184.0000043 magnetization augmentation part 6.1501742 magnetization Broyden mixing: rms(total) = 0.18955E-01 rms(broyden)= 0.18911E-01 rms(prec ) = 0.26448E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2158 2.9318 2.6048 1.1399 1.1399 1.0770 0.9194 0.9194 0.5999 0.4131 0.4131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.72151017 -Hartree energ DENC = -20125.41690507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95199387 PAW double counting = 18938.28109330 -18793.82848070 entropy T*S EENTRO = 0.04475025 eigenvalues EBANDS = -2163.45784776 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46218036 eV energy without entropy = -383.50693061 energy(sigma->0) = -383.47709711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5824324E-02 (-0.6026309E-03) number of electron 184.0000043 magnetization augmentation part 6.1486480 magnetization Broyden mixing: rms(total) = 0.19428E-01 rms(broyden)= 0.19413E-01 rms(prec ) = 0.24747E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2368 3.4046 2.5471 1.1854 1.1854 1.0004 1.0004 0.9618 0.7536 0.7536 0.4062 0.4062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.72151017 -Hartree energ DENC = -20132.81793261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03146886 PAW double counting = 18925.69821888 -18781.23997062 entropy T*S EENTRO = 0.04673097 eigenvalues EBANDS = -2156.14973594 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46800468 eV energy without entropy = -383.51473566 energy(sigma->0) = -383.48358167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8171661E-02 (-0.2841007E-03) number of electron 184.0000043 magnetization augmentation part 6.1483428 magnetization Broyden mixing: rms(total) = 0.16024E-01 rms(broyden)= 0.15968E-01 rms(prec ) = 0.19808E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2435 3.6964 2.5123 1.2433 1.2433 1.2179 1.0238 1.0238 0.7609 0.7609 0.6201 0.4099 0.4099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.72151017 -Hartree energ DENC = -20140.34499517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08406895 PAW double counting = 18907.40396925 -18762.93666942 entropy T*S EENTRO = 0.04932081 eigenvalues EBANDS = -2148.69508652 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47617634 eV energy without entropy = -383.52549715 energy(sigma->0) = -383.49261661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.6654642E-02 (-0.2717049E-03) number of electron 184.0000043 magnetization augmentation part 6.1477075 magnetization Broyden mixing: rms(total) = 0.12408E-01 rms(broyden)= 0.12385E-01 rms(prec ) = 0.15424E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2706 3.8016 2.5473 1.4798 1.4798 1.0526 1.0526 0.9932 0.9932 0.8498 0.8498 0.6000 0.4091 0.4091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.72151017 -Hartree energ DENC = -20144.82904602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11556733 PAW double counting = 18903.97153964 -18759.50443515 entropy T*S EENTRO = 0.05091114 eigenvalues EBANDS = -2144.25058369 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48283099 eV energy without entropy = -383.53374213 energy(sigma->0) = -383.49980137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.7968934E-02 (-0.4294063E-03) number of electron 184.0000043 magnetization augmentation part 6.1478165 magnetization Broyden mixing: rms(total) = 0.15756E-01 rms(broyden)= 0.15726E-01 rms(prec ) = 0.17692E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2326 4.0266 2.5125 1.8894 0.9835 0.9835 0.7917 0.7917 1.1196 0.9802 0.9802 0.6892 0.6892 0.4096 0.4096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.72151017 -Hartree energ DENC = -20147.79874239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11932839 PAW double counting = 18905.11283776 -18760.64615263 entropy T*S EENTRO = 0.04947941 eigenvalues EBANDS = -2141.29076623 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49079992 eV energy without entropy = -383.54027933 energy(sigma->0) = -383.50729306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1894587E-02 (-0.1404350E-03) number of electron 184.0000043 magnetization augmentation part 6.1479727 magnetization Broyden mixing: rms(total) = 0.92096E-02 rms(broyden)= 0.91933E-02 rms(prec ) = 0.10656E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2781 4.4879 2.4971 2.3482 0.9989 0.9989 1.1011 1.1011 1.0997 0.8502 0.8502 0.7899 0.7899 0.4087 0.4087 0.4410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.72151017 -Hartree energ DENC = -20149.36692700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13093516 PAW double counting = 18904.72891496 -18760.26171203 entropy T*S EENTRO = 0.05006850 eigenvalues EBANDS = -2139.73718986 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49269451 eV energy without entropy = -383.54276301 energy(sigma->0) = -383.50938401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4560027E-02 (-0.6508026E-04) number of electron 184.0000043 magnetization augmentation part 6.1477322 magnetization Broyden mixing: rms(total) = 0.99236E-02 rms(broyden)= 0.99097E-02 rms(prec ) = 0.11339E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3231 5.0535 2.6365 2.3758 1.3387 1.2037 1.2037 1.0236 1.0236 0.8382 0.8382 0.8468 0.8468 0.4094 0.4094 0.5977 0.5238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.72151017 -Hartree energ DENC = -20151.60464552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14180602 PAW double counting = 18905.70875830 -18761.24161831 entropy T*S EENTRO = 0.05026748 eigenvalues EBANDS = -2137.51503826 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49725453 eV energy without entropy = -383.54752201 energy(sigma->0) = -383.51401036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4632622E-02 (-0.5701592E-04) number of electron 184.0000043 magnetization augmentation part 6.1477751 magnetization Broyden mixing: rms(total) = 0.40924E-02 rms(broyden)= 0.40550E-02 rms(prec ) = 0.49888E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3661 5.8625 2.8303 2.3825 1.3197 1.3197 1.3390 0.8908 0.8908 1.0612 1.0612 0.8702 0.8702 0.4094 0.4094 0.5750 0.5750 0.5571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.72151017 -Hartree energ DENC = -20153.02413143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14086152 PAW double counting = 18906.67237692 -18762.20427808 entropy T*S EENTRO = 0.04992440 eigenvalues EBANDS = -2136.09985625 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50188716 eV energy without entropy = -383.55181156 energy(sigma->0) = -383.51852862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4106567E-02 (-0.2439829E-04) number of electron 184.0000043 magnetization augmentation part 6.1475329 magnetization Broyden mixing: rms(total) = 0.57154E-02 rms(broyden)= 0.57100E-02 rms(prec ) = 0.64330E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3880 6.1914 2.8812 2.4267 1.5710 1.1890 1.1890 1.2611 1.2611 0.8203 0.8203 0.9359 0.9359 0.7798 0.7798 0.4094 0.4094 0.5999 0.5237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.72151017 -Hartree energ DENC = -20154.18424603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14029304 PAW double counting = 18908.09166842 -18763.62316256 entropy T*S EENTRO = 0.04973203 eigenvalues EBANDS = -2134.94349439 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50599372 eV energy without entropy = -383.55572575 energy(sigma->0) = -383.52257107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3062278E-02 (-0.2096309E-04) number of electron 184.0000043 magnetization augmentation part 6.1476501 magnetization Broyden mixing: rms(total) = 0.29013E-02 rms(broyden)= 0.28811E-02 rms(prec ) = 0.33350E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4346 6.9399 3.2896 2.3855 1.9683 1.3022 1.3022 1.2527 0.8130 0.8130 1.0406 1.0406 0.9073 0.9073 0.6619 0.6619 0.4094 0.4094 0.6407 0.5128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.72151017 -Hartree energ DENC = -20154.69083586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13760678 PAW double counting = 18910.31018170 -18765.84096144 entropy T*S EENTRO = 0.04994886 eigenvalues EBANDS = -2134.43821180 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50905600 eV energy without entropy = -383.55900486 energy(sigma->0) = -383.52570562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2052839E-02 (-0.1045336E-04) number of electron 184.0000043 magnetization augmentation part 6.1476204 magnetization Broyden mixing: rms(total) = 0.24201E-02 rms(broyden)= 0.24179E-02 rms(prec ) = 0.27129E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4583 7.4486 3.3804 2.1793 2.1793 1.4672 1.3116 1.3116 1.1289 0.8494 0.8494 0.8866 0.8866 0.9397 0.8020 0.8020 0.4094 0.4094 0.7528 0.6614 0.5100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.72151017 -Hartree energ DENC = -20155.10583675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13498555 PAW double counting = 18911.34419170 -18766.87455992 entropy T*S EENTRO = 0.04991881 eigenvalues EBANDS = -2134.02302399 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51110884 eV energy without entropy = -383.56102764 energy(sigma->0) = -383.52774844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1196497E-02 (-0.6894969E-05) number of electron 184.0000043 magnetization augmentation part 6.1476079 magnetization Broyden mixing: rms(total) = 0.11097E-02 rms(broyden)= 0.11028E-02 rms(prec ) = 0.13096E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4698 7.6168 3.6758 2.2487 2.2487 1.3481 1.3481 1.3282 1.3282 0.8377 0.8377 0.9829 0.9829 0.8142 0.8142 0.8880 0.8020 0.8020 0.4094 0.4094 0.6310 0.5122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.72151017 -Hartree energ DENC = -20155.24001564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13257899 PAW double counting = 18910.57206982 -18766.10197991 entropy T*S EENTRO = 0.05005910 eigenvalues EBANDS = -2133.88823345 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51230534 eV energy without entropy = -383.56236444 energy(sigma->0) = -383.52899170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8299101E-03 (-0.3554199E-05) number of electron 184.0000043 magnetization augmentation part 6.1475425 magnetization Broyden mixing: rms(total) = 0.12950E-02 rms(broyden)= 0.12931E-02 rms(prec ) = 0.14408E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5218 7.8074 4.3661 2.3820 2.3820 2.1372 1.3074 1.3074 0.8524 0.8524 1.2201 0.8049 0.8049 0.9680 0.9680 0.9112 0.8513 0.7905 0.7905 0.4094 0.4094 0.6455 0.5114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.72151017 -Hartree energ DENC = -20155.29091905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13093778 PAW double counting = 18910.87828022 -18766.40852629 entropy T*S EENTRO = 0.05005195 eigenvalues EBANDS = -2133.83617561 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51313525 eV energy without entropy = -383.56318719 energy(sigma->0) = -383.52981923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.6072886E-03 (-0.2797872E-05) number of electron 184.0000043 magnetization augmentation part 6.1474865 magnetization Broyden mixing: rms(total) = 0.66496E-03 rms(broyden)= 0.66229E-03 rms(prec ) = 0.75311E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5555 8.1382 4.8586 2.5514 2.5514 1.8234 1.3359 1.3359 1.3880 1.1050 1.1050 0.8566 0.8566 0.8445 0.8445 1.0041 0.9452 0.7660 0.7660 0.4094 0.4094 0.7118 0.6583 0.5118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.72151017 -Hartree energ DENC = -20155.33368799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13002774 PAW double counting = 18911.12839124 -18766.65883112 entropy T*S EENTRO = 0.05001073 eigenvalues EBANDS = -2133.79286890 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51374253 eV energy without entropy = -383.56375326 energy(sigma->0) = -383.53041278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2186484E-03 (-0.9871655E-06) number of electron 184.0000043 magnetization augmentation part 6.1475104 magnetization Broyden mixing: rms(total) = 0.36348E-03 rms(broyden)= 0.36073E-03 rms(prec ) = 0.41853E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5739 8.1945 5.1961 2.6657 2.6657 1.7917 1.7917 1.2811 1.2811 1.1566 1.1566 0.8581 0.8581 1.1804 0.8423 0.8423 0.7816 0.7816 0.8533 0.8533 0.4094 0.4094 0.7631 0.6490 0.5116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.72151017 -Hartree energ DENC = -20155.36170262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12955153 PAW double counting = 18911.01018048 -18766.54056845 entropy T*S EENTRO = 0.04998599 eigenvalues EBANDS = -2133.76462387 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51396118 eV energy without entropy = -383.56394717 energy(sigma->0) = -383.53062318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1239256E-03 (-0.5906307E-06) number of electron 184.0000043 magnetization augmentation part 6.1475232 magnetization Broyden mixing: rms(total) = 0.32565E-03 rms(broyden)= 0.32471E-03 rms(prec ) = 0.37209E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5892 8.4501 5.3078 2.7825 2.7825 2.0584 2.0584 1.2949 1.2949 1.1196 1.1196 0.8583 0.8583 1.0705 1.0705 0.8371 0.8371 0.8129 0.8129 0.4094 0.4094 0.7644 0.7644 0.7991 0.6446 0.5115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.72151017 -Hartree energ DENC = -20155.38244443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12948387 PAW double counting = 18910.74200972 -18766.27243994 entropy T*S EENTRO = 0.05003060 eigenvalues EBANDS = -2133.74394068 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51408511 eV energy without entropy = -383.56411571 energy(sigma->0) = -383.53076197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7796103E-04 (-0.3137748E-06) number of electron 184.0000043 magnetization augmentation part 6.1475267 magnetization Broyden mixing: rms(total) = 0.17657E-03 rms(broyden)= 0.17641E-03 rms(prec ) = 0.20373E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6069 8.5464 5.8406 3.2453 2.4718 2.0223 2.0223 1.4224 1.4224 1.1308 1.1308 0.8567 0.8567 1.1782 1.0370 0.8167 0.8167 0.8883 0.8883 0.4094 0.4094 0.7981 0.7981 0.8347 0.7768 0.6464 0.5116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.72151017 -Hartree energ DENC = -20155.40861012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12956656 PAW double counting = 18910.55394005 -18766.08443280 entropy T*S EENTRO = 0.05000937 eigenvalues EBANDS = -2133.71785189 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51416307 eV energy without entropy = -383.56417244 energy(sigma->0) = -383.53083286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3329670E-04 (-0.1524915E-06) number of electron 184.0000043 magnetization augmentation part 6.1475239 magnetization Broyden mixing: rms(total) = 0.99443E-04 rms(broyden)= 0.99082E-04 rms(prec ) = 0.11730E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6391 8.6424 6.1668 3.5615 2.4481 2.4481 1.7470 1.7470 1.2162 1.2162 1.2949 1.2485 1.2485 0.8571 0.8571 0.9949 0.9949 0.8185 0.8185 0.4094 0.4094 0.7843 0.7843 0.8424 0.7711 0.7711 0.6455 0.5116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.72151017 -Hartree energ DENC = -20155.41271304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12962074 PAW double counting = 18910.59715187 -18766.12762367 entropy T*S EENTRO = 0.05000309 eigenvalues EBANDS = -2133.71385112 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51419637 eV energy without entropy = -383.56419946 energy(sigma->0) = -383.53086406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3054521E-04 (-0.1283679E-06) number of electron 184.0000043 magnetization augmentation part 6.1475198 magnetization Broyden mixing: rms(total) = 0.79625E-04 rms(broyden)= 0.79571E-04 rms(prec ) = 0.89900E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6615 8.7797 6.4595 3.9344 2.5849 2.3558 2.3558 1.4563 1.4563 1.1719 1.1719 0.8571 0.8571 1.1991 1.1991 1.0873 1.0873 0.8267 0.8267 0.9951 0.4094 0.4094 0.7934 0.7934 0.7776 0.7776 0.7405 0.6457 0.5116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.72151017 -Hartree energ DENC = -20155.42108078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12970577 PAW double counting = 18910.63384188 -18766.16426771 entropy T*S EENTRO = 0.05000781 eigenvalues EBANDS = -2133.70564965 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51422691 eV energy without entropy = -383.56423473 energy(sigma->0) = -383.53089618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9446494E-05 (-0.5840782E-07) number of electron 184.0000043 magnetization augmentation part 6.1475198 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.72151017 -Hartree energ DENC = -20155.42300327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12965461 PAW double counting = 18910.63733739 -18766.16777079 entropy T*S EENTRO = 0.05001179 eigenvalues EBANDS = -2133.70368184 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51423636 eV energy without entropy = -383.56424815 energy(sigma->0) = -383.53090695 -------------------------------------------------------------------------------------------------------- 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 -57.5921 2 -57.4323 3 -57.9718 4 -57.6491 5 -57.5666 6 -58.0270 7 -93.0759 8 -93.5279 9 -93.0614 10 -92.7962 11 -92.7822 12 -93.1767 13 -93.5774 14 -93.1391 15 -92.8344 16 -92.8003 17 -79.3775 18 -79.7203 19 -80.4368 20 -80.2488 21 -79.4972 22 -79.8099 23 -80.5016 24 -80.2965 25 -71.9842 26 -72.2377 27 -72.2570 28 -71.9487 29 -72.1622 30 -72.3435 31 -41.7080 32 -41.6144 33 -43.4203 34 -41.2277 35 -41.1840 36 -41.2873 37 -41.7681 38 -41.8033 39 -41.7395 40 -44.7598 41 -44.6931 42 -39.7616 43 -39.7320 44 -39.6959 45 -39.7686 46 -39.7306 47 -39.8131 48 -42.9287 49 -42.9475 50 -42.9247 51 -42.9657 52 -41.7652 53 -41.6770 54 -43.5352 55 -41.3693 56 -41.3057 57 -41.4442 58 -41.8221 59 -41.8518 60 -41.7991 61 -44.8233 62 -44.7390 63 -39.9211 64 -39.8512 65 -39.8562 66 -39.8374 67 -39.7483 68 -39.8085 69 -42.9197 70 -42.9242 71 -43.0460 72 -43.0644 E-fermi : -5.1941 XC(G=0): -1.0394 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0641 2.00000 2 -25.0112 2.00000 3 -24.5132 2.00000 4 -24.4553 2.00000 5 -24.1522 2.00000 6 -24.0691 2.00000 7 -23.6430 2.00000 8 -23.5377 2.00000 9 -20.5267 2.00000 10 -20.5114 2.00000 11 -20.3431 2.00000 12 -20.3253 2.00000 13 -19.5581 2.00000 14 -19.5417 2.00000 15 -17.2955 2.00000 16 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0.031 -0.007 -3.071 1.328 -0.077 -0.160 0.037 -0.008 -0.017 0.004 0.101 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.039 0.037 -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 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.007 0.004 0.005 -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 5063.72613 3576.39514 5158.58736 591.14024 -452.60754 1365.29914 Hartree 7061.95915 5704.21113 7389.24990 492.59546 -379.56833 1322.55077 E(xc) -723.79515 -724.00980 -723.83041 0.27749 -0.29916 -0.11556 Local -14117.65098-11269.46697-14514.81521 -1075.83108 810.45744 -2689.70612 n-local -65.33574 -63.02347 -64.66264 0.04710 -0.26554 -1.21254 augment 10.97690 10.20562 10.07326 -0.35590 1.47007 -0.06051 Kinetic 2746.00465 2741.76827 2721.25361 -7.67993 20.74466 3.31414 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.3523018 -11.1573377 -11.3813881 0.1933807 -0.0683989 0.0693177 in kB -2.0209334 -1.9862259 -2.0261113 0.0344256 -0.0121763 0.0123399 external PRESSURE = -2.0110902 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 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-.135E-12 0.199E-12 0.334E-12 -.397E+02 0.588E+02 0.318E+02 -.667E-03 0.187E-02 -.357E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07661 10.58402 4.58423 -0.010048 0.000701 -0.008000 7.63365 7.97886 3.85298 -0.000715 -0.002271 -0.001440 3.72771 9.15960 3.10382 -0.000962 0.001683 0.002246 19.73050 12.73455 7.60530 0.001269 0.005630 0.001409 16.83194 11.57821 7.62395 0.001274 -0.000468 0.000965 18.23166 15.47586 7.60267 0.003843 -0.000038 -0.004817 7.69322 9.84240 3.95637 -0.000328 0.003367 0.003128 4.67507 10.75304 3.37008 -0.004535 0.003176 -0.003802 10.43767 10.82719 5.09809 0.002890 0.013847 -0.002666 13.11356 9.53860 5.11116 0.009200 -0.006191 0.001897 10.86860 8.48554 6.96507 0.002828 -0.000940 -0.005426 18.54634 11.45646 6.88797 -0.005865 0.005105 0.003386 19.65980 14.46721 6.93135 -0.001421 -0.007414 -0.001317 19.45658 8.40455 6.83401 -0.006386 0.000044 0.003699 17.50781 6.37737 5.77686 -0.001727 0.001428 0.001456 17.35513 7.29219 8.70187 0.000517 0.000209 -0.007953 8.07018 10.50398 2.48855 0.001131 -0.010375 -0.001677 8.89394 10.24655 5.01977 0.007543 -0.000464 -0.005014 5.40862 11.26781 1.95441 0.001636 0.000449 0.001475 3.61526 11.97574 3.77676 0.012975 -0.003097 -0.000109 18.47910 11.62100 5.24302 -0.001475 0.000439 0.001248 19.14029 9.96216 7.25299 0.000487 0.005606 0.003757 19.53818 14.24913 5.27411 0.001909 0.004823 0.002421 21.08674 15.29713 7.16609 -0.001665 0.008869 0.002619 11.48073 9.57045 5.72450 0.004467 0.008300 -0.006804 9.99325 9.24082 8.24576 -0.006278 -0.004319 -0.002568 13.77443 11.13284 5.20423 -0.004090 -0.011537 0.015662 18.09521 7.36129 7.10468 -0.001319 -0.002050 -0.001917 18.40978 7.66843 10.00659 0.001120 -0.004503 0.005845 18.55796 5.12267 5.21685 -0.000173 0.008770 -0.006861 5.72646 10.01233 5.46103 0.004669 0.002389 0.001531 6.31120 11.60127 4.94576 0.003992 -0.002643 -0.002741 7.30528 10.90884 2.02796 -0.000755 -0.003895 0.000985 7.47887 7.51883 4.84061 -0.002602 0.000395 -0.004208 8.58543 7.59861 3.45147 -0.004806 -0.005384 0.000607 6.83014 7.63842 3.18207 0.000649 -0.005204 0.002055 2.93225 9.28427 2.35295 0.001592 0.002534 0.001410 3.26118 8.80571 4.03673 -0.002395 0.000628 -0.000258 4.39902 8.36256 2.74970 -0.004369 0.000151 0.001132 4.85413 11.73259 1.30804 -0.004597 0.002562 -0.001617 2.76322 11.72741 4.16569 -0.005153 -0.005097 0.003615 10.93012 11.22894 3.74998 -0.001082 -0.004733 0.013481 10.40253 12.00493 6.01443 -0.002955 -0.011773 -0.007818 13.83246 8.48768 5.89863 -0.004188 0.007111 -0.005908 13.17554 9.19170 3.65878 -0.000707 0.004734 0.009317 9.92479 7.50293 6.35971 -0.000600 -0.001984 -0.001848 12.05275 7.80034 7.55333 0.002114 -0.001992 0.003102 9.04454 9.56980 8.08040 0.002016 -0.003829 -0.000645 10.47253 9.85006 8.90510 -0.003554 0.004025 0.001769 14.45891 11.43128 4.51280 0.005154 0.002387 0.003978 13.94941 11.57669 6.10342 0.004707 -0.006465 -0.018088 19.60779 12.76478 8.70168 0.003235 0.004683 0.000001 20.75281 12.36023 7.41742 0.000073 0.002408 -0.000729 18.84673 12.46840 4.91421 0.001106 -0.004386 0.004414 16.83438 11.38061 8.70649 0.001357 0.001083 0.000163 16.16949 10.83899 7.14765 0.004023 -0.000863 0.002723 16.39790 12.57695 7.46028 0.001745 -0.003319 -0.001545 18.20922 16.48449 7.16234 -0.003458 0.006226 -0.002596 18.29446 15.58610 8.69682 0.002828 0.000756 -0.002067 17.26927 14.99284 7.37618 -0.001780 0.001566 -0.001356 19.77388 14.99898 4.70514 0.003908 -0.002506 -0.000271 21.09784 15.99547 7.83793 -0.000934 0.002547 0.002507 19.80156 8.30293 5.38279 0.003599 0.001621 -0.001275 20.63144 7.99547 7.65592 0.004068 -0.001723 0.004628 16.25430 5.73758 6.26949 0.000781 0.005901 0.000976 17.26316 7.23344 4.58249 0.000469 0.004126 0.000827 16.23737 8.27808 8.79515 -0.004130 -0.005810 0.001306 16.84088 5.90301 8.87624 0.003051 -0.008516 0.000043 18.60732 8.64074 10.22831 -0.001117 0.008099 0.000396 19.22137 7.08769 10.20311 -0.000005 0.000264 0.001520 19.29546 5.34328 4.55142 -0.008528 -0.001771 0.001420 18.84342 4.36517 5.83338 -0.003523 -0.003082 -0.001776 ----------------------------------------------------------------------------------- total drift: -0.001930 -0.024140 -0.002018 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5142363581 eV energy without entropy= -383.5642481464 energy(sigma->0) = -383.53090695 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.491 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 0.959 0.333 1.959 8 0.672 0.958 0.317 1.947 9 0.677 0.960 0.266 1.903 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 1.895 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 1.241 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 0.963 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 0.154 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 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): 679.386 User time (sec): 587.725 System time (sec): 91.661 Elapsed time (sec): 679.914 Maximum memory used (kb): 1305124. Average memory used (kb): N/A Minor page faults: 402971 Major page faults: 0 Voluntary context switches: 13240