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 08:23:03 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 0.208 0.528 0.314- 31 1.10 32 1.11 8 1.86 7 1.89 2 0.260 0.398 0.266- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.130 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.653 0.638 0.498- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.557 0.580 0.502- 57 1.10 56 1.10 55 1.10 12 1.86 6 0.603 0.775 0.498- 60 1.10 59 1.10 58 1.10 13 1.88 7 0.262 0.491 0.272- 18 1.65 17 1.66 2 1.87 1 1.89 8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.353 0.541 0.349- 42 1.49 43 1.49 18 1.66 25 1.75 10 0.442 0.475 0.348- 45 1.49 44 1.49 27 1.73 25 1.74 11 0.368 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.613 0.574 0.451- 21 1.65 22 1.65 5 1.86 4 1.88 13 0.650 0.725 0.453- 23 1.67 24 1.67 4 1.86 6 1.88 14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.578 0.320 0.377- 66 1.49 65 1.50 30 1.71 28 1.76 16 0.572 0.365 0.570- 67 1.48 68 1.48 28 1.75 29 1.80 17 0.274 0.523 0.173- 33 0.98 7 1.66 18 0.302 0.512 0.343- 7 1.65 9 1.66 19 0.186 0.563 0.139- 40 0.97 8 1.68 20 0.126 0.598 0.261- 41 0.97 8 1.67 21 0.610 0.583 0.342- 54 0.98 12 1.65 22 0.634 0.499 0.475- 14 1.64 12 1.65 23 0.647 0.713 0.343- 61 0.97 13 1.67 24 0.698 0.766 0.469- 62 0.97 13 1.67 25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76 26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.73 27 0.463 0.556 0.352- 51 1.02 50 1.02 10 1.73 28 0.598 0.369 0.465- 14 1.74 16 1.75 15 1.76 29 0.610 0.385 0.660- 70 0.96 69 0.98 16 1.80 30 0.612 0.258 0.338- 71 1.02 72 1.04 15 1.71 31 0.196 0.500 0.373- 1 1.10 32 0.216 0.579 0.338- 1 1.11 33 0.249 0.544 0.143- 17 0.98 34 0.254 0.374 0.332- 2 1.10 35 0.291 0.379 0.239- 2 1.10 36 0.233 0.381 0.221- 2 1.10 37 0.103 0.464 0.165- 3 1.10 38 0.114 0.440 0.277- 3 1.10 39 0.152 0.417 0.192- 3 1.10 40 0.167 0.586 0.096- 19 0.97 41 0.098 0.585 0.286- 20 0.97 42 0.370 0.561 0.259- 9 1.49 43 0.352 0.599 0.410- 9 1.49 44 0.466 0.424 0.401- 10 1.49 45 0.444 0.457 0.251- 10 1.49 46 0.336 0.374 0.432- 11 1.49 47 0.407 0.389 0.512- 11 1.49 48 0.307 0.477 0.547- 26 1.02 49 0.354 0.492 0.602- 26 1.02 50 0.487 0.570 0.308- 27 1.02 51 0.468 0.578 0.412- 27 1.02 52 0.649 0.639 0.571- 4 1.10 53 0.687 0.620 0.486- 4 1.10 54 0.623 0.624 0.319- 21 0.98 55 0.557 0.571 0.575- 5 1.10 56 0.536 0.541 0.471- 5 1.10 57 0.542 0.629 0.490- 5 1.10 58 0.602 0.825 0.469- 6 1.10 59 0.605 0.781 0.571- 6 1.10 60 0.570 0.751 0.483- 6 1.10 61 0.654 0.751 0.305- 23 0.97 62 0.698 0.801 0.514- 24 0.97 63 0.655 0.416 0.351- 14 1.50 64 0.683 0.401 0.502- 14 1.49 65 0.536 0.288 0.410- 15 1.50 66 0.570 0.363 0.297- 15 1.49 67 0.536 0.414 0.579- 16 1.48 68 0.556 0.296 0.584- 16 1.48 69 0.614 0.432 0.673- 29 0.98 70 0.635 0.356 0.672- 29 0.96 71 0.638 0.268 0.294- 30 1.02 72 0.622 0.218 0.380- 30 1.04 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) 0.207978590 0.528182600 0.313885190 0.259583510 0.397579310 0.265927650 0.129537860 0.457121830 0.215326160 0.653103630 0.638192280 0.498381750 0.557007670 0.579959930 0.502492350 0.602520580 0.774882960 0.498016490 0.261860580 0.490827020 0.272311460 0.161296860 0.536637670 0.233211300 0.353333310 0.540667620 0.348804130 0.441901510 0.475457220 0.347616270 0.367582590 0.423274410 0.472974780 0.613469410 0.574362450 0.451448250 0.650273210 0.724530080 0.453231010 0.643333680 0.421402800 0.447460340 0.578494470 0.319742180 0.376726810 0.572356000 0.365120990 0.569982050 0.274005260 0.522593250 0.173242070 0.301699940 0.511544300 0.342560200 0.185639780 0.562663360 0.138829480 0.126073970 0.597665290 0.261080760 0.609547060 0.582621860 0.342238820 0.633538840 0.499442340 0.475034630 0.646768920 0.713269290 0.343041600 0.697867650 0.766484810 0.469437050 0.387861080 0.477642480 0.390214030 0.338151340 0.460676560 0.558374910 0.462741000 0.555951380 0.351865360 0.597943030 0.369152860 0.465254390 0.609914130 0.385121240 0.659650820 0.612434320 0.257626280 0.338283990 0.196289910 0.499808380 0.372576710 0.215871350 0.579096900 0.337774050 0.248874880 0.544256730 0.143489910 0.254301920 0.374445750 0.331590540 0.291262640 0.378585540 0.239058950 0.232802890 0.381011070 0.220904380 0.103069430 0.463591790 0.165217410 0.113841590 0.439658730 0.277479580 0.151698200 0.416971260 0.191826460 0.167001230 0.585813360 0.095966780 0.097600290 0.585007700 0.286394230 0.369801860 0.560935660 0.259347940 0.351973430 0.599280380 0.410150930 0.466314060 0.423803930 0.400554520 0.443934300 0.457031310 0.251257030 0.336134200 0.373999870 0.432422320 0.407100030 0.388865460 0.511945920 0.306670630 0.477285630 0.546903750 0.354150010 0.491811080 0.602156890 0.487140760 0.569553680 0.308404640 0.467533140 0.578189260 0.412071160 0.648632870 0.639373960 0.571361100 0.687232020 0.619835660 0.485886670 0.622642960 0.624114320 0.319049130 0.556931510 0.571144970 0.575042460 0.535917490 0.541499360 0.471148250 0.541794900 0.629132270 0.489920660 0.601668990 0.825427750 0.468729360 0.604635660 0.780531800 0.570998650 0.570400750 0.750774800 0.483216760 0.653943240 0.750974640 0.304693080 0.697971070 0.801237350 0.514111980 0.654672450 0.416252320 0.350529210 0.682565620 0.400982330 0.502262340 0.536406040 0.288389820 0.409908730 0.570042200 0.363043430 0.297350240 0.535634100 0.414350510 0.578923890 0.556272690 0.295704660 0.583733140 0.614419450 0.432399290 0.673137520 0.634764230 0.356020860 0.671620080 0.637523130 0.268236010 0.294130090 0.622420050 0.218476590 0.379656520 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) 0.20797859 0.52818260 0.31388519 0.25958351 0.39757931 0.26592765 0.12953786 0.45712183 0.21532616 0.65310363 0.63819228 0.49838175 0.55700767 0.57995993 0.50249235 0.60252058 0.77488296 0.49801649 0.26186058 0.49082702 0.27231146 0.16129686 0.53663767 0.23321130 0.35333331 0.54066762 0.34880413 0.44190151 0.47545722 0.34761627 0.36758259 0.42327441 0.47297478 0.61346941 0.57436245 0.45144825 0.65027321 0.72453008 0.45323101 0.64333368 0.42140280 0.44746034 0.57849447 0.31974218 0.37672681 0.57235600 0.36512099 0.56998205 0.27400526 0.52259325 0.17324207 0.30169994 0.51154430 0.34256020 0.18563978 0.56266336 0.13882948 0.12607397 0.59766529 0.26108076 0.60954706 0.58262186 0.34223882 0.63353884 0.49944234 0.47503463 0.64676892 0.71326929 0.34304160 0.69786765 0.76648481 0.46943705 0.38786108 0.47764248 0.39021403 0.33815134 0.46067656 0.55837491 0.46274100 0.55595138 0.35186536 0.59794303 0.36915286 0.46525439 0.60991413 0.38512124 0.65965082 0.61243432 0.25762628 0.33828399 0.19628991 0.49980838 0.37257671 0.21587135 0.57909690 0.33777405 0.24887488 0.54425673 0.14348991 0.25430192 0.37444575 0.33159054 0.29126264 0.37858554 0.23905895 0.23280289 0.38101107 0.22090438 0.10306943 0.46359179 0.16521741 0.11384159 0.43965873 0.27747958 0.15169820 0.41697126 0.19182646 0.16700123 0.58581336 0.09596678 0.09760029 0.58500770 0.28639423 0.36980186 0.56093566 0.25934794 0.35197343 0.59928038 0.41015093 0.46631406 0.42380393 0.40055452 0.44393430 0.45703131 0.25125703 0.33613420 0.37399987 0.43242232 0.40710003 0.38886546 0.51194592 0.30667063 0.47728563 0.54690375 0.35415001 0.49181108 0.60215689 0.48714076 0.56955368 0.30840464 0.46753314 0.57818926 0.41207116 0.64863287 0.63937396 0.57136110 0.68723202 0.61983566 0.48588667 0.62264296 0.62411432 0.31904913 0.55693151 0.57114497 0.57504246 0.53591749 0.54149936 0.47114825 0.54179490 0.62913227 0.48992066 0.60166899 0.82542775 0.46872936 0.60463566 0.78053180 0.57099865 0.57040075 0.75077480 0.48321676 0.65394324 0.75097464 0.30469308 0.69797107 0.80123735 0.51411198 0.65467245 0.41625232 0.35052921 0.68256562 0.40098233 0.50226234 0.53640604 0.28838982 0.40990873 0.57004220 0.36304343 0.29735024 0.53563410 0.41435051 0.57892389 0.55627269 0.29570466 0.58373314 0.61441945 0.43239929 0.67313752 0.63476423 0.35602086 0.67162008 0.63752313 0.26823601 0.29413009 0.62242005 0.21847659 0.37965652 position of ions in cartesian coordinates (Angst): 6.23935770 10.56365200 4.70827785 7.78750530 7.95158620 3.98891475 3.88613580 9.14243660 3.22989240 19.59310890 12.76384560 7.47572625 16.71023010 11.59919860 7.53738525 18.07561740 15.49765920 7.47024735 7.85581740 9.81654040 4.08467190 4.83890580 10.73275340 3.49816950 10.59999930 10.81335240 5.23206195 13.25704530 9.50914440 5.21424405 11.02747770 8.46548820 7.09462170 18.40408230 11.48724900 6.77172375 19.50819630 14.49060160 6.79846515 19.30001040 8.42805600 6.71190510 17.35483410 6.39484360 5.65090215 17.17068000 7.30241980 8.54973075 8.22015780 10.45186500 2.59863105 9.05099820 10.23088600 5.13840300 5.56919340 11.25326720 2.08244220 3.78221910 11.95330580 3.91621140 18.28641180 11.65243720 5.13358230 19.00616520 9.98884680 7.12551945 19.40306760 14.26538580 5.14562400 20.93602950 15.32969620 7.04155575 11.63583240 9.55284960 5.85321045 10.14454020 9.21353120 8.37562365 13.88223000 11.11902760 5.27798040 17.93829090 7.38305720 6.97881585 18.29742390 7.70242480 9.89476230 18.37302960 5.15252560 5.07425985 5.88869730 9.99616760 5.58865065 6.47614050 11.58193800 5.06661075 7.46624640 10.88513460 2.15234865 7.62905760 7.48891500 4.97385810 8.73787920 7.57171080 3.58588425 6.98408670 7.62022140 3.31356570 3.09208290 9.27183580 2.47826115 3.41524770 8.79317460 4.16219370 4.55094600 8.33942520 2.87739690 5.01003690 11.71626720 1.43950170 2.92800870 11.70015400 4.29591345 11.09405580 11.21871320 3.89021910 10.55920290 11.98560760 6.15226395 13.98942180 8.47607860 6.00831780 13.31802900 9.14062620 3.76885545 10.08402600 7.47999740 6.48633480 12.21300090 7.77730920 7.67918880 9.20011890 9.54571260 8.20355625 10.62450030 9.83622160 9.03235335 14.61422280 11.39107360 4.62606960 14.02599420 11.56378520 6.18106740 19.45898610 12.78747920 8.57041650 20.61696060 12.39671320 7.28830005 18.67928880 12.48228640 4.78573695 16.70794530 11.42289940 8.62563690 16.07752470 10.82998720 7.06722375 16.25384700 12.58264540 7.34880990 18.05006970 16.50855500 7.03094040 18.13906980 15.61063600 8.56497975 17.11202250 15.01549600 7.24825140 19.61829720 15.01949280 4.57039620 20.93913210 16.02474700 7.71167970 19.64017350 8.32504640 5.25793815 20.47696860 8.01964660 7.53393510 16.09218120 5.76779640 6.14863095 17.10126600 7.26086860 4.46025360 16.06902300 8.28701020 8.68385835 16.68818070 5.91409320 8.75599710 18.43258350 8.64798580 10.09706280 19.04292690 7.12041720 10.07430120 19.12569390 5.36472020 4.41195135 18.67260150 4.36953180 5.69484780 -------------------------------------------------------------------------------------------------------- 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 563023. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7991. 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 2396 Maximum index for augmentation-charges 1420 (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) : 0.1449906E+04 (-0.4419900E+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 = 14179.96135532 -Hartree energ DENC = -19696.65472790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.86175170 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00036039 eigenvalues EBANDS = -1103.11246761 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.90550330 eV energy without entropy = 1449.90586369 energy(sigma->0) = 1449.90562343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1225063E+04 (-0.1149127E+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 = 14179.96135532 -Hartree energ DENC = -19696.65472790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.86175170 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05155181 eigenvalues EBANDS = -2328.22711582 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.84276729 eV energy without entropy = 224.79121548 energy(sigma->0) = 224.82558335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5873375E+03 (-0.5840710E+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 = 14179.96135532 -Hartree energ DENC = -19696.65472790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.86175170 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02838351 eigenvalues EBANDS = -2915.54145153 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.49473672 eV energy without entropy = -362.52312023 energy(sigma->0) = -362.50419789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7089481E+02 (-0.7066546E+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 = 14179.96135532 -Hartree energ DENC = -19696.65472790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.86175170 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04091817 eigenvalues EBANDS = -2986.44879978 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.38955031 eV energy without entropy = -433.43046848 energy(sigma->0) = -433.40318970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1592823E+01 (-0.1590175E+01) number of electron 184.0000033 magnetization augmentation part 8.2982066 magnetization Broyden mixing: rms(total) = 0.42658E+01 rms(broyden)= 0.42633E+01 rms(prec ) = 0.44261E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14179.96135532 -Hartree energ DENC = -19696.65472790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.86175170 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04100594 eigenvalues EBANDS = -2988.04171068 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.98237345 eV energy without entropy = -435.02337938 energy(sigma->0) = -434.99604209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4611705E+02 (-0.1483189E+02) number of electron 184.0000030 magnetization augmentation part 6.4004618 magnetization Broyden mixing: rms(total) = 0.20896E+01 rms(broyden)= 0.20888E+01 rms(prec ) = 0.21279E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1478 1.1478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14179.96135532 -Hartree energ DENC = -20125.51591692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.22345658 PAW double counting = 10115.98811440 -9970.50496297 entropy T*S EENTRO = 0.05449204 eigenvalues EBANDS = -2533.31356300 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.86531897 eV energy without entropy = -388.91981101 energy(sigma->0) = -388.88348298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3456689E+01 (-0.1297954E+01) number of electron 184.0000030 magnetization augmentation part 6.1075248 magnetization Broyden mixing: rms(total) = 0.10428E+01 rms(broyden)= 0.10426E+01 rms(prec ) = 0.10681E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2752 1.2752 1.2752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14179.96135532 -Hartree energ DENC = -20267.84522469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.41651432 PAW double counting = 15013.38250627 -14868.62313503 entropy T*S EENTRO = 0.03145948 eigenvalues EBANDS = -2394.97381082 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.40862956 eV energy without entropy = -385.44008904 energy(sigma->0) = -385.41911605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1464119E+01 (-0.2257376E+00) number of electron 184.0000029 magnetization augmentation part 6.1999171 magnetization Broyden mixing: rms(total) = 0.44072E+00 rms(broyden)= 0.44067E+00 rms(prec ) = 0.45964E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4620 2.2512 1.0673 1.0673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14179.96135532 -Hartree energ DENC = -20340.07400527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.35567676 PAW double counting = 17173.18556563 -17028.63855804 entropy T*S EENTRO = 0.04266607 eigenvalues EBANDS = -2325.01891678 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.94451071 eV energy without entropy = -383.98717679 energy(sigma->0) = -383.95873274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5866295E+00 (-0.6974442E-01) number of electron 184.0000029 magnetization augmentation part 6.1748523 magnetization Broyden mixing: rms(total) = 0.11225E+00 rms(broyden)= 0.11215E+00 rms(prec ) = 0.13239E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3518 2.2914 1.1627 0.9766 0.9766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14179.96135532 -Hartree energ DENC = -20422.96654796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.54499305 PAW double counting = 18860.66890366 -18716.42867179 entropy T*S EENTRO = 0.04747967 eigenvalues EBANDS = -2245.42709873 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35788118 eV energy without entropy = -383.40536085 energy(sigma->0) = -383.37370774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5009025E-01 (-0.3403933E-01) number of electron 184.0000028 magnetization augmentation part 6.1666710 magnetization Broyden mixing: rms(total) = 0.10562E+00 rms(broyden)= 0.10540E+00 rms(prec ) = 0.12246E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1866 2.3148 1.1400 0.9365 0.7708 0.7708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14179.96135532 -Hartree energ DENC = -20444.15683563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.12172477 PAW double counting = 18952.69257751 -18808.42215253 entropy T*S EENTRO = 0.05250678 eigenvalues EBANDS = -2224.79867275 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30779093 eV energy without entropy = -383.36029772 energy(sigma->0) = -383.32529320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2719691E-01 (-0.1330132E-01) number of electron 184.0000029 magnetization augmentation part 6.1620349 magnetization Broyden mixing: rms(total) = 0.76265E-01 rms(broyden)= 0.76030E-01 rms(prec ) = 0.92769E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1478 2.2546 1.4239 1.0279 1.0279 0.5762 0.5762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14179.96135532 -Hartree energ DENC = -20451.21925803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.28917122 PAW double counting = 18977.90876467 -18833.61997207 entropy T*S EENTRO = 0.04999830 eigenvalues EBANDS = -2217.89235904 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28059403 eV energy without entropy = -383.33059233 energy(sigma->0) = -383.29726013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1956795E-01 (-0.7472988E-02) number of electron 184.0000028 magnetization augmentation part 6.1626065 magnetization Broyden mixing: rms(total) = 0.54203E-01 rms(broyden)= 0.54110E-01 rms(prec ) = 0.68884E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1593 2.0733 2.0733 1.0719 1.0719 0.7293 0.7293 0.3661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14179.96135532 -Hartree energ DENC = -20464.14068638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.49074003 PAW double counting = 18966.74124499 -18822.40294164 entropy T*S EENTRO = 0.05068206 eigenvalues EBANDS = -2205.20312606 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26102608 eV energy without entropy = -383.31170814 energy(sigma->0) = -383.27792010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1220419E-01 (-0.1699889E-02) number of electron 184.0000028 magnetization augmentation part 6.1597497 magnetization Broyden mixing: rms(total) = 0.72102E-01 rms(broyden)= 0.71934E-01 rms(prec ) = 0.84559E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1913 2.4278 2.4278 1.1227 1.1227 0.8947 0.6385 0.4480 0.4480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14179.96135532 -Hartree energ DENC = -20478.45186832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.72421871 PAW double counting = 18951.76247335 -18807.38246916 entropy T*S EENTRO = 0.05370822 eigenvalues EBANDS = -2191.15794561 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24882189 eV energy without entropy = -383.30253011 energy(sigma->0) = -383.26672463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.8082959E-02 (-0.1577451E-01) number of electron 184.0000028 magnetization augmentation part 6.1588083 magnetization Broyden mixing: rms(total) = 0.77189E-01 rms(broyden)= 0.76829E-01 rms(prec ) = 0.87587E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0993 2.4777 2.4777 1.1247 1.1247 0.9070 0.5757 0.5757 0.3936 0.2374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14179.96135532 -Hartree energ DENC = -20494.17394369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.97242067 PAW double counting = 18943.16565457 -18798.74877948 entropy T*S EENTRO = 0.05248294 eigenvalues EBANDS = -2175.71163486 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24073893 eV energy without entropy = -383.29322187 energy(sigma->0) = -383.25823324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2403768E-02 (-0.5180793E-02) number of electron 184.0000029 magnetization augmentation part 6.1601212 magnetization Broyden mixing: rms(total) = 0.48571E-01 rms(broyden)= 0.48337E-01 rms(prec ) = 0.56129E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1233 2.8475 2.6538 1.0605 1.0605 0.9389 0.9389 0.6686 0.4343 0.3153 0.3153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14179.96135532 -Hartree energ DENC = -20496.82671883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00426412 PAW double counting = 18939.38542426 -18794.96349291 entropy T*S EENTRO = 0.05075841 eigenvalues EBANDS = -2173.09163112 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23833516 eV energy without entropy = -383.28909357 energy(sigma->0) = -383.25525463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1769333E-02 (-0.8303590E-03) number of electron 184.0000029 magnetization augmentation part 6.1570094 magnetization Broyden mixing: rms(total) = 0.34646E-01 rms(broyden)= 0.34537E-01 rms(prec ) = 0.40191E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1087 3.1459 2.5341 1.0778 1.0734 1.0734 0.8498 0.8498 0.4972 0.4972 0.2983 0.2983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14179.96135532 -Hartree energ DENC = -20509.20062950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17522192 PAW double counting = 18921.66027486 -18777.22443640 entropy T*S EENTRO = 0.04941080 eigenvalues EBANDS = -2160.90300709 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24010449 eV energy without entropy = -383.28951530 energy(sigma->0) = -383.25657476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3404374E-02 (-0.7080149E-03) number of electron 184.0000029 magnetization augmentation part 6.1555731 magnetization Broyden mixing: rms(total) = 0.18040E-01 rms(broyden)= 0.17963E-01 rms(prec ) = 0.23279E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1313 3.4476 2.4867 1.2239 1.2239 0.8540 0.8540 1.0361 0.8389 0.5109 0.5109 0.2943 0.2943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14179.96135532 -Hartree energ DENC = -20513.71291193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22327785 PAW double counting = 18915.32371312 -18770.88524494 entropy T*S EENTRO = 0.04989753 eigenvalues EBANDS = -2156.44530141 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24350887 eV energy without entropy = -383.29340640 energy(sigma->0) = -383.26014138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9374890E-02 (-0.3044299E-03) number of electron 184.0000028 magnetization augmentation part 6.1552749 magnetization Broyden mixing: rms(total) = 0.16600E-01 rms(broyden)= 0.16508E-01 rms(prec ) = 0.20363E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2350 4.2245 2.4732 2.0021 1.1389 1.1389 0.9682 0.9682 0.7634 0.7634 0.5113 0.5113 0.2956 0.2956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14179.96135532 -Hartree energ DENC = -20520.55710852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27047308 PAW double counting = 18903.04775740 -18758.60526979 entropy T*S EENTRO = 0.04910829 eigenvalues EBANDS = -2149.66090514 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25288376 eV energy without entropy = -383.30199205 energy(sigma->0) = -383.26925319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1155127E-01 (-0.3039010E-03) number of electron 184.0000028 magnetization augmentation part 6.1552147 magnetization Broyden mixing: rms(total) = 0.13004E-01 rms(broyden)= 0.12940E-01 rms(prec ) = 0.15166E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2878 4.7986 2.5419 2.3931 1.2834 1.0559 1.0559 0.8037 0.8037 0.8471 0.8471 0.5040 0.5040 0.2957 0.2957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14179.96135532 -Hartree energ DENC = -20528.74687329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31784782 PAW double counting = 18888.75235181 -18744.30750802 entropy T*S EENTRO = 0.04972498 eigenvalues EBANDS = -2141.53303924 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26443503 eV energy without entropy = -383.31416001 energy(sigma->0) = -383.28101002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7624425E-02 (-0.1284387E-03) number of electron 184.0000028 magnetization augmentation part 6.1553993 magnetization Broyden mixing: rms(total) = 0.82785E-02 rms(broyden)= 0.82741E-02 rms(prec ) = 0.96527E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3370 5.5567 2.6313 2.4675 1.3016 1.1143 1.1143 0.9770 0.9770 0.7829 0.7829 0.7462 0.5063 0.5063 0.2957 0.2957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14179.96135532 -Hartree energ DENC = -20531.87425440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32548802 PAW double counting = 18887.78699685 -18743.34232277 entropy T*S EENTRO = 0.04957009 eigenvalues EBANDS = -2138.42059815 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27205945 eV energy without entropy = -383.32162954 energy(sigma->0) = -383.28858282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5976941E-02 (-0.4979687E-04) number of electron 184.0000028 magnetization augmentation part 6.1547260 magnetization Broyden mixing: rms(total) = 0.52209E-02 rms(broyden)= 0.52119E-02 rms(prec ) = 0.60660E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3680 5.9973 2.8408 2.4146 1.4658 1.2538 1.2538 0.9370 0.9370 0.8277 0.8277 0.7638 0.7638 0.5068 0.5068 0.2957 0.2957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14179.96135532 -Hartree energ DENC = -20533.52331984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32548346 PAW double counting = 18890.76934036 -18746.32430496 entropy T*S EENTRO = 0.04939660 eigenvalues EBANDS = -2136.77769293 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27803639 eV energy without entropy = -383.32743299 energy(sigma->0) = -383.29450193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4497151E-02 (-0.2423724E-04) number of electron 184.0000028 magnetization augmentation part 6.1549229 magnetization Broyden mixing: rms(total) = 0.50734E-02 rms(broyden)= 0.50540E-02 rms(prec ) = 0.58023E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4083 6.6229 2.9991 2.3835 1.6119 1.2855 1.0528 1.0528 1.0755 0.8874 0.8796 0.8796 0.8031 0.8031 0.5060 0.5060 0.2957 0.2957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14179.96135532 -Hartree energ DENC = -20534.26736842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31762182 PAW double counting = 18894.02447301 -18749.57797274 entropy T*S EENTRO = 0.04921787 eigenvalues EBANDS = -2136.03156600 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28253354 eV energy without entropy = -383.33175142 energy(sigma->0) = -383.29893950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3659005E-02 (-0.2064174E-04) number of electron 184.0000028 magnetization augmentation part 6.1550457 magnetization Broyden mixing: rms(total) = 0.25855E-02 rms(broyden)= 0.25797E-02 rms(prec ) = 0.30165E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4614 7.0053 3.2683 2.3235 1.8693 1.8693 1.1128 1.1128 1.1209 0.8681 0.8681 0.8481 0.8481 0.7932 0.7932 0.5062 0.5062 0.2957 0.2957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14179.96135532 -Hartree energ DENC = -20534.79412482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31264163 PAW double counting = 18896.57764651 -18752.13042378 entropy T*S EENTRO = 0.04933344 eigenvalues EBANDS = -2135.50432643 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28619255 eV energy without entropy = -383.33552599 energy(sigma->0) = -383.30263703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2869490E-02 (-0.1559474E-04) number of electron 184.0000028 magnetization augmentation part 6.1550380 magnetization Broyden mixing: rms(total) = 0.28494E-02 rms(broyden)= 0.28346E-02 rms(prec ) = 0.31380E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4593 7.2201 3.5746 2.3063 2.0232 1.6867 1.2143 1.0872 1.0872 0.9220 0.9220 0.7967 0.7967 0.8846 0.8447 0.7557 0.5063 0.5063 0.2957 0.2957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14179.96135532 -Hartree energ DENC = -20535.06040783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30758463 PAW double counting = 18899.28049148 -18754.83309190 entropy T*S EENTRO = 0.04927427 eigenvalues EBANDS = -2135.23597361 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28906204 eV energy without entropy = -383.33833631 energy(sigma->0) = -383.30548680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8285487E-03 (-0.4082680E-05) number of electron 184.0000028 magnetization augmentation part 6.1549645 magnetization Broyden mixing: rms(total) = 0.20124E-02 rms(broyden)= 0.20117E-02 rms(prec ) = 0.22262E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4687 7.4468 3.7132 2.3292 2.3292 1.2391 1.2391 1.3201 1.3201 0.8861 0.8861 0.8028 0.8028 0.8802 0.8802 0.8476 0.8476 0.5062 0.5062 0.2957 0.2957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14179.96135532 -Hartree energ DENC = -20535.15563985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30603223 PAW double counting = 18899.79732023 -18755.35022016 entropy T*S EENTRO = 0.04927515 eigenvalues EBANDS = -2135.13971910 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28989059 eV energy without entropy = -383.33916574 energy(sigma->0) = -383.30631564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.7107163E-03 (-0.2639469E-05) number of electron 184.0000028 magnetization augmentation part 6.1548949 magnetization Broyden mixing: rms(total) = 0.21382E-02 rms(broyden)= 0.21374E-02 rms(prec ) = 0.23467E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5308 7.8855 4.3430 2.5696 2.5696 1.5279 1.5279 1.0978 1.0978 1.1046 1.0023 1.0023 0.8678 0.8678 0.8018 0.8018 0.7565 0.7179 0.5063 0.5063 0.2957 0.2957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14179.96135532 -Hartree energ DENC = -20535.23990656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30522952 PAW double counting = 18898.95065421 -18754.50361072 entropy T*S EENTRO = 0.04930004 eigenvalues EBANDS = -2135.05532870 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29060130 eV energy without entropy = -383.33990134 energy(sigma->0) = -383.30703465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.6402374E-03 (-0.2488200E-05) number of electron 184.0000028 magnetization augmentation part 6.1548568 magnetization Broyden mixing: rms(total) = 0.10563E-02 rms(broyden)= 0.10546E-02 rms(prec ) = 0.11670E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5527 8.0689 4.8175 2.5608 2.5608 1.5582 1.5582 1.2454 1.2454 1.0495 1.0495 1.1033 0.8037 0.8037 0.8594 0.8594 0.9211 0.7449 0.7449 0.5063 0.5063 0.2957 0.2957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14179.96135532 -Hartree energ DENC = -20535.31508730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30458079 PAW double counting = 18898.88439337 -18754.43733571 entropy T*S EENTRO = 0.04930226 eigenvalues EBANDS = -2134.98015587 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29124154 eV energy without entropy = -383.34054380 energy(sigma->0) = -383.30767563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.2641795E-03 (-0.1440433E-05) number of electron 184.0000028 magnetization augmentation part 6.1548319 magnetization Broyden mixing: rms(total) = 0.52107E-03 rms(broyden)= 0.51395E-03 rms(prec ) = 0.58477E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5700 8.3755 5.0376 2.6736 2.6736 1.6548 1.6548 1.1252 1.1252 1.2565 1.2565 1.2487 0.8107 0.8107 0.8462 0.8462 0.2957 0.2957 0.5063 0.5063 0.8552 0.8552 0.7001 0.7001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14179.96135532 -Hartree energ DENC = -20535.34263473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30450725 PAW double counting = 18898.52878577 -18754.08186559 entropy T*S EENTRO = 0.04931004 eigenvalues EBANDS = -2134.95266937 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29150572 eV energy without entropy = -383.34081576 energy(sigma->0) = -383.30794240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1466276E-03 (-0.4787463E-06) number of electron 184.0000028 magnetization augmentation part 6.1548496 magnetization Broyden mixing: rms(total) = 0.41637E-03 rms(broyden)= 0.41557E-03 rms(prec ) = 0.45826E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5803 8.4317 5.1785 2.6794 2.6794 2.0685 2.0685 1.1914 1.1914 1.1966 1.1966 0.2957 0.2957 1.0404 0.5063 0.5063 0.8073 0.8073 0.8470 0.8470 0.8779 0.8779 0.8047 0.8047 0.7262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14179.96135532 -Hartree energ DENC = -20535.35930698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30417320 PAW double counting = 18898.06698832 -18753.61998906 entropy T*S EENTRO = 0.04930946 eigenvalues EBANDS = -2134.93588820 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29165235 eV energy without entropy = -383.34096181 energy(sigma->0) = -383.30808884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8267709E-04 (-0.2906185E-06) number of electron 184.0000028 magnetization augmentation part 6.1548542 magnetization Broyden mixing: rms(total) = 0.64475E-03 rms(broyden)= 0.64360E-03 rms(prec ) = 0.70382E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6048 8.5303 5.6244 3.1067 2.6017 1.7720 1.7720 1.7662 1.1325 1.1325 1.1442 1.1442 1.0924 1.0924 0.8712 0.8712 0.8090 0.8090 0.8955 0.8955 0.2957 0.2957 0.5063 0.5063 0.7259 0.7259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14179.96135532 -Hartree energ DENC = -20535.36537189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30409147 PAW double counting = 18898.04050017 -18753.59350422 entropy T*S EENTRO = 0.04930511 eigenvalues EBANDS = -2134.92981658 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29173503 eV energy without entropy = -383.34104013 energy(sigma->0) = -383.30817006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.6123020E-04 (-0.2191734E-06) number of electron 184.0000028 magnetization augmentation part 6.1548497 magnetization Broyden mixing: rms(total) = 0.24426E-03 rms(broyden)= 0.24299E-03 rms(prec ) = 0.26578E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6214 8.6539 5.8636 3.2553 2.3581 2.3581 1.7856 1.7856 1.1857 1.1857 1.2635 1.2635 1.1286 1.0132 1.0132 0.8089 0.8089 0.8539 0.8539 0.2957 0.2957 0.5063 0.5063 0.8323 0.8323 0.7237 0.7237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14179.96135532 -Hartree energ DENC = -20535.37689439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30439583 PAW double counting = 18897.94920052 -18753.50226833 entropy T*S EENTRO = 0.04930811 eigenvalues EBANDS = -2134.91859891 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29179626 eV energy without entropy = -383.34110437 energy(sigma->0) = -383.30823229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2732276E-04 (-0.1226842E-06) number of electron 184.0000028 magnetization augmentation part 6.1548394 magnetization Broyden mixing: rms(total) = 0.16838E-03 rms(broyden)= 0.16825E-03 rms(prec ) = 0.18666E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6451 8.6854 6.1986 3.6811 2.6159 2.6159 1.6854 1.4225 1.4225 1.1812 1.1812 1.3552 1.3552 1.0280 1.0280 0.8095 0.8095 0.8651 0.8651 0.2957 0.2957 0.5063 0.5063 0.8696 0.8696 0.8142 0.7270 0.7270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14179.96135532 -Hartree energ DENC = -20535.38485736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30450399 PAW double counting = 18898.00732170 -18753.56040530 entropy T*S EENTRO = 0.04930311 eigenvalues EBANDS = -2134.91075062 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29182358 eV energy without entropy = -383.34112669 energy(sigma->0) = -383.30825795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1787726E-04 (-0.8164706E-07) number of electron 184.0000028 magnetization augmentation part 6.1548485 magnetization Broyden mixing: rms(total) = 0.17691E-03 rms(broyden)= 0.17683E-03 rms(prec ) = 0.19585E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6436 8.7177 6.3619 3.8710 2.5764 2.5764 1.6671 1.6671 1.2623 1.2623 1.2664 1.2664 1.4548 0.2957 0.2957 1.1012 1.1012 0.5063 0.5063 0.8100 0.8100 0.8540 0.8540 0.9197 0.9197 0.8070 0.8070 0.7423 0.7423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14179.96135532 -Hartree energ DENC = -20535.38786947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30438525 PAW double counting = 18897.95852305 -18753.51157498 entropy T*S EENTRO = 0.04930278 eigenvalues EBANDS = -2134.90766900 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29184146 eV energy without entropy = -383.34114424 energy(sigma->0) = -383.30827572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6392554E-05 (-0.3131761E-07) number of electron 184.0000028 magnetization augmentation part 6.1548485 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14179.96135532 -Hartree energ DENC = -20535.38852903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30433791 PAW double counting = 18897.95175031 -18753.50479033 entropy T*S EENTRO = 0.04930474 eigenvalues EBANDS = -2134.90698236 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29184785 eV energy without entropy = -383.34115259 energy(sigma->0) = -383.30828276 -------------------------------------------------------------------------------------------------------- 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 -57.5533 2 -57.3918 3 -57.9470 4 -57.6622 5 -57.5980 6 -58.0504 7 -93.0343 8 -93.4892 9 -93.0646 10 -92.7915 11 -92.7917 12 -93.1965 13 -93.5928 14 -93.1457 15 -92.8037 16 -92.9829 17 -79.3308 18 -79.7084 19 -80.4004 20 -80.2198 21 -79.5751 22 -79.8109 23 -80.5385 24 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-65.06520 -0.69028 -0.38898 -2.68859 augment 11.00673 10.14506 10.11331 -0.22389 1.45685 0.04614 Kinetic 2747.56590 2741.69896 2722.90268 -5.19150 20.38349 6.25466 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.0007816 -8.7398406 -12.5421673 -1.5316522 0.4651660 -0.4881690 in kB -1.7803362 -1.5558638 -2.2327529 -0.2726643 0.0828087 -0.0869037 external PRESSURE = -1.8563176 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 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0.000E+00 -.227E-12 0.149E-12 -.409E+02 0.591E+02 0.361E+02 0.944E-03 -.247E-02 0.410E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.23936 10.56365 4.70828 0.035583 -0.007645 0.040820 7.78751 7.95159 3.98891 -0.000625 0.051981 -0.009879 3.88614 9.14244 3.22989 -0.010561 0.002055 -0.007145 19.59311 12.76385 7.47573 -0.034376 -0.042900 -0.007090 16.71023 11.59920 7.53739 -0.089312 -0.059121 0.063817 18.07562 15.49766 7.47025 0.021109 0.040665 -0.014385 7.85582 9.81654 4.08467 -0.165064 -0.041737 -0.190568 4.83891 10.73275 3.49817 -0.003745 -0.003270 -0.040049 10.60000 10.81335 5.23206 -0.190679 -0.049120 -0.037389 13.25705 9.50914 5.21424 -0.026431 0.035542 -0.008464 11.02748 8.46549 7.09462 -0.049747 -0.045388 -0.042304 18.40408 11.48725 6.77172 0.137986 -0.140624 0.166449 19.50820 14.49060 6.79847 0.171294 0.165409 0.151972 19.30001 8.42806 6.71191 0.085084 -0.039823 -0.007862 17.35483 6.39484 5.65090 -0.375337 0.344985 -0.025695 17.17068 7.30242 8.54973 1.159360 0.327170 1.132145 8.22016 10.45186 2.59863 0.114934 -0.075996 0.139547 9.05100 10.23089 5.13840 0.281396 0.110902 0.125433 5.56919 11.25327 2.08244 0.001775 -0.005391 0.027469 3.78222 11.95331 3.91621 0.006289 0.014652 -0.012186 18.28641 11.65244 5.13358 0.031605 0.081666 -0.145778 19.00617 9.98885 7.12552 -0.085322 0.155127 -0.010383 19.40307 14.26539 5.14562 -0.019682 0.077517 -0.169707 20.93603 15.32970 7.04156 -0.134695 -0.196625 -0.155588 11.63583 9.55285 5.85321 0.004693 -0.064909 0.036088 10.14454 9.21353 8.37562 0.237305 0.150682 0.177256 13.88223 11.11903 5.27798 -0.007133 -0.058862 0.008458 17.93829 7.38306 6.97882 -0.018810 0.023430 0.029029 18.29742 7.70242 9.89476 -3.636890 -0.624664 -2.180856 18.37303 5.15253 5.07426 0.867424 -1.089335 0.259534 5.88870 9.99617 5.58865 0.016035 0.014167 -0.018116 6.47614 11.58194 5.06661 -0.002494 -0.010085 -0.004652 7.46625 10.88513 2.15235 -0.103117 0.030905 -0.050876 7.62906 7.48891 4.97386 -0.003691 -0.003112 0.011187 8.73788 7.57171 3.58588 0.014011 -0.032064 -0.004538 6.98409 7.62022 3.31357 -0.001243 -0.015375 0.005087 3.09208 9.27184 2.47826 0.002201 0.002983 -0.000553 3.41525 8.79317 4.16219 -0.004766 -0.003393 0.006283 4.55095 8.33943 2.87740 0.003149 0.006190 0.000483 5.01004 11.71627 1.43950 -0.015373 0.016493 -0.021443 2.92801 11.70015 4.29591 -0.033093 -0.004526 0.012907 11.09406 11.21871 3.89022 0.005642 0.016778 -0.042884 10.55920 11.98561 6.15226 -0.012159 0.003890 0.016183 13.98942 8.47608 6.00832 0.031269 -0.026768 0.020951 13.31803 9.14063 3.76886 -0.022354 -0.018133 -0.016588 10.08403 7.48000 6.48633 0.031447 0.024672 0.016717 12.21300 7.77731 7.67919 -0.008377 0.019052 0.004549 9.20012 9.54571 8.20356 -0.084948 0.016855 -0.022325 10.62450 9.83622 9.03235 -0.126487 -0.164354 -0.169490 14.61422 11.39107 4.62607 0.040585 0.030574 -0.037700 14.02599 11.56379 6.18107 0.018139 0.048802 0.029388 19.45899 12.78748 8.57042 0.041133 0.025605 0.014020 20.61696 12.39671 7.28830 0.018547 -0.006436 0.009920 18.67929 12.48229 4.78574 -0.034707 -0.059578 0.039829 16.70795 11.42290 8.62564 0.047330 0.005594 -0.083970 16.07752 10.82999 7.06722 -0.055073 0.033991 0.048603 16.25385 12.58265 7.34881 -0.027179 0.005868 -0.006274 18.05007 16.50856 7.03094 0.002929 -0.045908 0.006864 18.13907 15.61064 8.56498 0.016522 -0.012509 -0.026732 17.11202 15.01550 7.24825 -0.005691 -0.007450 -0.012569 19.61830 15.01949 4.57040 -0.019015 -0.086334 0.072856 20.93913 16.02475 7.71168 -0.003551 0.137444 0.132955 19.64017 8.32505 5.25794 -0.007008 -0.012422 0.024221 20.47697 8.01965 7.53394 -0.025084 -0.020248 -0.021571 16.09218 5.76780 6.14863 0.052742 0.020248 0.010617 17.10127 7.26087 4.46025 0.006249 -0.017063 0.053951 16.06902 8.28701 8.68386 -0.109373 0.069169 -0.003363 16.68818 5.91409 8.75600 -0.062738 -0.084482 0.001479 18.43258 8.64799 10.09706 0.482858 1.790219 0.515280 19.04293 7.12042 10.07430 2.217862 -1.451358 0.592591 19.12569 5.36472 4.41195 -0.253992 -0.007337 0.168655 18.67260 4.36953 5.69485 -0.334566 0.733062 -0.564621 ----------------------------------------------------------------------------------- total drift: 0.020568 -0.057833 0.007410 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.2918478482 eV energy without entropy= -383.3411525925 energy(sigma->0) = -383.30828276 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.495 0.013 2.180 5 0.672 1.506 0.017 2.196 6 0.671 1.502 0.017 2.191 7 0.667 0.961 0.335 1.962 8 0.673 0.959 0.318 1.950 9 0.677 0.960 0.264 1.902 10 0.679 0.985 0.238 1.903 11 0.679 0.980 0.234 1.893 12 0.666 0.962 0.336 1.965 13 0.672 0.958 0.317 1.947 14 0.673 0.965 0.275 1.914 15 0.679 0.987 0.243 1.909 16 0.679 0.960 0.218 1.857 17 1.243 2.951 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.244 2.950 0.010 4.204 22 1.234 2.976 0.005 4.215 23 1.242 2.953 0.010 4.204 24 1.245 2.943 0.010 4.199 25 0.974 2.196 0.006 3.175 26 0.964 2.230 0.014 3.208 27 0.966 2.233 0.014 3.213 28 0.974 2.199 0.006 3.179 29 0.963 2.266 0.016 3.245 30 0.964 2.224 0.013 3.201 31 0.159 0.002 0.000 0.161 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 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 0.152 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.159 0.004 0.000 0.163 50 0.160 0.004 0.000 0.165 51 0.161 0.004 0.000 0.166 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 0.161 0.002 0.000 0.163 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.164 61 0.153 0.006 0.000 0.159 62 0.156 0.006 0.000 0.162 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.172 0.005 0.000 0.177 70 0.177 0.005 0.000 0.182 71 0.159 0.004 0.000 0.163 72 0.155 0.004 0.000 0.159 -------------------------------------------------- tot 33.12 55.78 3.02 91.93 total amount of memory used by VASP MPI-rank0 563023. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7991. 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): 707.237 User time (sec): 617.304 System time (sec): 89.933 Elapsed time (sec): 708.540 Maximum memory used (kb): 1309484. Average memory used (kb): N/A Minor page faults: 377478 Major page faults: 0 Voluntary context switches: 14112