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 08:35:01 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 58 1.10 59 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 1.65 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- 22 1.65 21 1.65 5 1.86 4 1.88 13 0.650 0.725 0.453- 24 1.67 23 1.67 4 1.86 6 1.88 14 0.643 0.421 0.448- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.72 28 1.74 16 0.573 0.365 0.571- 67 1.49 68 1.49 29 1.76 28 1.77 17 0.274 0.523 0.173- 33 0.98 7 1.66 18 0.302 0.512 0.343- 7 1.65 9 1.65 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 0.500 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- 50 1.02 51 1.02 10 1.73 28 0.598 0.369 0.465- 14 1.74 15 1.74 16 1.77 29 0.609 0.385 0.659- 70 0.99 69 0.99 16 1.76 30 0.613 0.257 0.338- 71 1.02 72 1.03 15 1.72 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 0.309- 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 0.542 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 0.350- 14 1.50 64 0.683 0.401 0.502- 14 1.49 65 0.536 0.288 0.410- 15 1.49 66 0.570 0.363 0.297- 15 1.49 67 0.536 0.414 0.579- 16 1.49 68 0.556 0.296 0.584- 16 1.49 69 0.615 0.433 0.673- 29 0.99 70 0.635 0.356 0.672- 29 0.99 71 0.638 0.268 0.294- 30 1.02 72 0.622 0.219 0.380- 30 1.03 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) 0.207971670 0.528195890 0.313889490 0.259592240 0.397631030 0.265904530 0.129535830 0.457114720 0.215331890 0.653060430 0.638182200 0.498377540 0.556987500 0.579987870 0.502469580 0.602523620 0.774889020 0.498043940 0.261794990 0.490841370 0.272283300 0.161279750 0.536628330 0.233173080 0.353281290 0.540676640 0.348804370 0.441905230 0.475414090 0.347619190 0.367592320 0.423216710 0.472960140 0.613488690 0.574261130 0.451459800 0.650279140 0.724501370 0.453269820 0.643382080 0.421440590 0.447652910 0.578421980 0.319997810 0.376961910 0.572697070 0.365307550 0.570995790 0.273995640 0.522612470 0.173332330 0.301805170 0.511572370 0.342619640 0.185658970 0.562656980 0.138824500 0.126069600 0.597647650 0.261074930 0.609559100 0.582604800 0.342119940 0.633502000 0.499502460 0.474981630 0.646768020 0.713289850 0.342998840 0.697841980 0.766409150 0.469377320 0.387862120 0.477661060 0.390214460 0.338186240 0.460729160 0.558430430 0.462733600 0.555858980 0.351904310 0.597902390 0.368975510 0.464729780 0.609268910 0.384908320 0.658861710 0.612618490 0.257331910 0.338354880 0.196286100 0.499790240 0.372558760 0.215873000 0.579099100 0.337776950 0.248870460 0.544283590 0.143466570 0.254315600 0.374460470 0.331534200 0.291261600 0.378585300 0.239062290 0.232809130 0.381010650 0.220906680 0.103064390 0.463590150 0.165216030 0.113842890 0.439645320 0.277494260 0.151708790 0.416982290 0.191829900 0.167000100 0.585802660 0.095976270 0.097596510 0.585027750 0.286386500 0.369786290 0.560906820 0.259375440 0.351980550 0.599265770 0.410102730 0.466308710 0.423830980 0.400578430 0.443957410 0.457104140 0.251324440 0.336143970 0.374029300 0.432425100 0.407092040 0.388876470 0.511934870 0.306659240 0.477312490 0.546926090 0.354129280 0.491771630 0.602107250 0.487140070 0.569615940 0.308519020 0.467618600 0.578197360 0.412089420 0.648620860 0.639357880 0.571370740 0.687193990 0.619810320 0.485889280 0.622660430 0.624137310 0.319033520 0.556881230 0.571105800 0.574987710 0.535928120 0.541550080 0.471068790 0.541790850 0.629152240 0.489892100 0.601665580 0.825409660 0.468730660 0.604623090 0.780524280 0.571034280 0.570404640 0.750782120 0.483223730 0.653935490 0.750960910 0.304707560 0.697973110 0.801248700 0.514140670 0.654668730 0.416243600 0.350462540 0.682549780 0.400983740 0.502203370 0.536421860 0.288368150 0.409856160 0.570045480 0.363006450 0.297344580 0.535607020 0.414404420 0.578861590 0.556245830 0.295654170 0.583677390 0.614514910 0.432689610 0.673219620 0.635049980 0.355789400 0.671755060 0.637500700 0.268237100 0.294189810 0.622385480 0.218651470 0.379545710 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) 0.20797167 0.52819589 0.31388949 0.25959224 0.39763103 0.26590453 0.12953583 0.45711472 0.21533189 0.65306043 0.63818220 0.49837754 0.55698750 0.57998787 0.50246958 0.60252362 0.77488902 0.49804394 0.26179499 0.49084137 0.27228330 0.16127975 0.53662833 0.23317308 0.35328129 0.54067664 0.34880437 0.44190523 0.47541409 0.34761919 0.36759232 0.42321671 0.47296014 0.61348869 0.57426113 0.45145980 0.65027914 0.72450137 0.45326982 0.64338208 0.42144059 0.44765291 0.57842198 0.31999781 0.37696191 0.57269707 0.36530755 0.57099579 0.27399564 0.52261247 0.17333233 0.30180517 0.51157237 0.34261964 0.18565897 0.56265698 0.13882450 0.12606960 0.59764765 0.26107493 0.60955910 0.58260480 0.34211994 0.63350200 0.49950246 0.47498163 0.64676802 0.71328985 0.34299884 0.69784198 0.76640915 0.46937732 0.38786212 0.47766106 0.39021446 0.33818624 0.46072916 0.55843043 0.46273360 0.55585898 0.35190431 0.59790239 0.36897551 0.46472978 0.60926891 0.38490832 0.65886171 0.61261849 0.25733191 0.33835488 0.19628610 0.49979024 0.37255876 0.21587300 0.57909910 0.33777695 0.24887046 0.54428359 0.14346657 0.25431560 0.37446047 0.33153420 0.29126160 0.37858530 0.23906229 0.23280913 0.38101065 0.22090668 0.10306439 0.46359015 0.16521603 0.11384289 0.43964532 0.27749426 0.15170879 0.41698229 0.19182990 0.16700010 0.58580266 0.09597627 0.09759651 0.58502775 0.28638650 0.36978629 0.56090682 0.25937544 0.35198055 0.59926577 0.41010273 0.46630871 0.42383098 0.40057843 0.44395741 0.45710414 0.25132444 0.33614397 0.37402930 0.43242510 0.40709204 0.38887647 0.51193487 0.30665924 0.47731249 0.54692609 0.35412928 0.49177163 0.60210725 0.48714007 0.56961594 0.30851902 0.46761860 0.57819736 0.41208942 0.64862086 0.63935788 0.57137074 0.68719399 0.61981032 0.48588928 0.62266043 0.62413731 0.31903352 0.55688123 0.57110580 0.57498771 0.53592812 0.54155008 0.47106879 0.54179085 0.62915224 0.48989210 0.60166558 0.82540966 0.46873066 0.60462309 0.78052428 0.57103428 0.57040464 0.75078212 0.48322373 0.65393549 0.75096091 0.30470756 0.69797311 0.80124870 0.51414067 0.65466873 0.41624360 0.35046254 0.68254978 0.40098374 0.50220337 0.53642186 0.28836815 0.40985616 0.57004548 0.36300645 0.29734458 0.53560702 0.41440442 0.57886159 0.55624583 0.29565417 0.58367739 0.61451491 0.43268961 0.67321962 0.63504998 0.35578940 0.67175506 0.63750070 0.26823710 0.29418981 0.62238548 0.21865147 0.37954571 position of ions in cartesian coordinates (Angst): 6.23915010 10.56391780 4.70834235 7.78776720 7.95262060 3.98856795 3.88607490 9.14229440 3.22997835 19.59181290 12.76364400 7.47566310 16.70962500 11.59975740 7.53704370 18.07570860 15.49778040 7.47065910 7.85384970 9.81682740 4.08424950 4.83839250 10.73256660 3.49759620 10.59843870 10.81353280 5.23206555 13.25715690 9.50828180 5.21428785 11.02776960 8.46433420 7.09440210 18.40466070 11.48522260 6.77189700 19.50837420 14.49002740 6.79904730 19.30146240 8.42881180 6.71479365 17.35265940 6.39995620 5.65442865 17.18091210 7.30615100 8.56493685 8.21986920 10.45224940 2.59998495 9.05415510 10.23144740 5.13929460 5.56976910 11.25313960 2.08236750 3.78208800 11.95295300 3.91612395 18.28677300 11.65209600 5.13179910 19.00506000 9.99004920 7.12472445 19.40304060 14.26579700 5.14498260 20.93525940 15.32818300 7.04065980 11.63586360 9.55322120 5.85321690 10.14558720 9.21458320 8.37645645 13.88200800 11.11717960 5.27856465 17.93707170 7.37951020 6.97094670 18.27806730 7.69816640 9.88292565 18.37855470 5.14663820 5.07532320 5.88858300 9.99580480 5.58838140 6.47619000 11.58198200 5.06665425 7.46611380 10.88567180 2.15199855 7.62946800 7.48920940 4.97301300 8.73784800 7.57170600 3.58593435 6.98427390 7.62021300 3.31360020 3.09193170 9.27180300 2.47824045 3.41528670 8.79290640 4.16241390 4.55126370 8.33964580 2.87744850 5.01000300 11.71605320 1.43964405 2.92789530 11.70055500 4.29579750 11.09358870 11.21813640 3.89063160 10.55941650 11.98531540 6.15154095 13.98926130 8.47661960 6.00867645 13.31872230 9.14208280 3.76986660 10.08431910 7.48058600 6.48637650 12.21276120 7.77752940 7.67902305 9.19977720 9.54624980 8.20389135 10.62387840 9.83543260 9.03160875 14.61420210 11.39231880 4.62778530 14.02855800 11.56394720 6.18134130 19.45862580 12.78715760 8.57056110 20.61581970 12.39620640 7.28833920 18.67981290 12.48274620 4.78550280 16.70643690 11.42211600 8.62481565 16.07784360 10.83100160 7.06603185 16.25372550 12.58304480 7.34838150 18.04996740 16.50819320 7.03095990 18.13869270 15.61048560 8.56551420 17.11213920 15.01564240 7.24835595 19.61806470 15.01921820 4.57061340 20.93919330 16.02497400 7.71211005 19.64006190 8.32487200 5.25693810 20.47649340 8.01967480 7.53305055 16.09265580 5.76736300 6.14784240 17.10136440 7.26012900 4.46016870 16.06821060 8.28808840 8.68292385 16.68737490 5.91308340 8.75516085 18.43544730 8.65379220 10.09829430 19.05149940 7.11578800 10.07632590 19.12502100 5.36474200 4.41284715 18.67156440 4.37302940 5.69318565 -------------------------------------------------------------------------------------------------------- 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 563020. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7988. 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 2395 Maximum index for augmentation-charges 1423 (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) : 0.1449279E+04 (-0.4419794E+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 = 14181.58503241 -Hartree energ DENC = -19698.99098054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85115573 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00120132 eigenvalues EBANDS = -1103.01537532 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.27858314 eV energy without entropy = 1449.27978446 energy(sigma->0) = 1449.27898358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224644E+04 (-0.1148699E+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 = 14181.58503241 -Hartree energ DENC = -19698.99098054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85115573 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04579202 eigenvalues EBANDS = -2327.70647912 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.63447267 eV energy without entropy = 224.58868066 energy(sigma->0) = 224.61920867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5871706E+03 (-0.5837941E+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 = 14181.58503241 -Hartree energ DENC = -19698.99098054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85115573 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02722685 eigenvalues EBANDS = -2914.85851805 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.53613142 eV energy without entropy = -362.56335827 energy(sigma->0) = -362.54520704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7089585E+02 (-0.7066519E+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 = 14181.58503241 -Hartree energ DENC = -19698.99098054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85115573 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04026362 eigenvalues EBANDS = -2985.76740005 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.43197666 eV energy without entropy = -433.47224028 energy(sigma->0) = -433.44539786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1592719E+01 (-0.1590069E+01) number of electron 184.0000031 magnetization augmentation part 8.2916910 magnetization Broyden mixing: rms(total) = 0.42631E+01 rms(broyden)= 0.42607E+01 rms(prec ) = 0.44233E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.58503241 -Hartree energ DENC = -19698.99098054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85115573 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04045595 eigenvalues EBANDS = -2987.36031102 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.02469529 eV energy without entropy = -435.06515124 energy(sigma->0) = -435.03818060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4602011E+02 (-0.1481315E+02) number of electron 184.0000030 magnetization augmentation part 6.3941652 magnetization Broyden mixing: rms(total) = 0.20811E+01 rms(broyden)= 0.20804E+01 rms(prec ) = 0.21197E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1498 1.1498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.58503241 -Hartree energ DENC = -20127.65942333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.18426150 PAW double counting = 10119.82089549 -9974.33336174 entropy T*S EENTRO = 0.05592294 eigenvalues EBANDS = -2532.89961877 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.00458590 eV energy without entropy = -389.06050884 energy(sigma->0) = -389.02322688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3458392E+01 (-0.1371624E+01) number of electron 184.0000028 magnetization augmentation part 6.1035515 magnetization Broyden mixing: rms(total) = 0.10430E+01 rms(broyden)= 0.10427E+01 rms(prec ) = 0.10685E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2838 1.2838 1.2838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.58503241 -Hartree energ DENC = -20270.40719536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.38367903 PAW double counting = 15005.41924092 -14860.65403202 entropy T*S EENTRO = 0.03947508 eigenvalues EBANDS = -2394.15409934 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.54619369 eV energy without entropy = -385.58566877 energy(sigma->0) = -385.55935205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1451658E+01 (-0.2744549E+00) number of electron 184.0000028 magnetization augmentation part 6.1974797 magnetization Broyden mixing: rms(total) = 0.44286E+00 rms(broyden)= 0.44278E+00 rms(prec ) = 0.46222E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4498 2.2219 1.0638 1.0638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.58503241 -Hartree energ DENC = -20343.36605859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.36251380 PAW double counting = 17211.27426794 -17066.72120011 entropy T*S EENTRO = 0.03775769 eigenvalues EBANDS = -2323.50855397 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.09453523 eV energy without entropy = -384.13229292 energy(sigma->0) = -384.10712112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5665353E+00 (-0.9591097E-01) number of electron 184.0000029 magnetization augmentation part 6.1740919 magnetization Broyden mixing: rms(total) = 0.14218E+00 rms(broyden)= 0.14203E+00 rms(prec ) = 0.16255E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3186 2.2659 1.1317 0.9384 0.9384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.58503241 -Hartree energ DENC = -20423.55686659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.39532278 PAW double counting = 18852.31125914 -18708.05438324 entropy T*S EENTRO = 0.03798434 eigenvalues EBANDS = -2246.48805433 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52799990 eV energy without entropy = -383.56598424 energy(sigma->0) = -383.54066135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6138540E-01 (-0.7166162E-01) number of electron 184.0000028 magnetization augmentation part 6.1648235 magnetization Broyden mixing: rms(total) = 0.86372E-01 rms(broyden)= 0.86224E-01 rms(prec ) = 0.10271E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2184 2.2893 1.1918 0.8675 0.8716 0.8716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.58503241 -Hartree energ DENC = -20443.38845975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.96363843 PAW double counting = 18959.03541096 -18814.75659674 entropy T*S EENTRO = 0.03207334 eigenvalues EBANDS = -2227.17941874 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46661450 eV energy without entropy = -383.49868784 energy(sigma->0) = -383.47730561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3600253E-01 (-0.4287733E-02) number of electron 184.0000028 magnetization augmentation part 6.1602002 magnetization Broyden mixing: rms(total) = 0.77655E-01 rms(broyden)= 0.77598E-01 rms(prec ) = 0.93983E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2415 2.2798 1.2309 0.9159 0.9159 1.0533 1.0533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.58503241 -Hartree energ DENC = -20455.62888195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25580683 PAW double counting = 18992.91163351 -18848.60414771 entropy T*S EENTRO = 0.04966154 eigenvalues EBANDS = -2215.24142220 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43061196 eV energy without entropy = -383.48027351 energy(sigma->0) = -383.44716581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.1440803E-02 (-0.8563316E-02) number of electron 184.0000028 magnetization augmentation part 6.1557435 magnetization Broyden mixing: rms(total) = 0.11102E+00 rms(broyden)= 0.11079E+00 rms(prec ) = 0.12548E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1957 1.9999 1.9999 1.1389 1.1389 0.8646 0.6137 0.6137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.58503241 -Hartree energ DENC = -20467.42431555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.47410482 PAW double counting = 18985.95132725 -18841.60999583 entropy T*S EENTRO = 0.04623129 eigenvalues EBANDS = -2203.69614275 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43205277 eV energy without entropy = -383.47828406 energy(sigma->0) = -383.44746320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3327345E-01 (-0.1726915E-01) number of electron 184.0000028 magnetization augmentation part 6.1567313 magnetization Broyden mixing: rms(total) = 0.11362E+00 rms(broyden)= 0.11333E+00 rms(prec ) = 0.12733E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0887 2.0975 2.0975 1.0790 1.0790 0.7646 0.7646 0.4138 0.4138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.58503241 -Hartree energ DENC = -20481.65331380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67963136 PAW double counting = 18957.68036674 -18813.28710756 entropy T*S EENTRO = 0.05246351 eigenvalues EBANDS = -2189.69755757 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39877932 eV energy without entropy = -383.45124282 energy(sigma->0) = -383.41626715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1321624E-01 (-0.9879899E-02) number of electron 184.0000028 magnetization augmentation part 6.1562113 magnetization Broyden mixing: rms(total) = 0.46601E-01 rms(broyden)= 0.46276E-01 rms(prec ) = 0.57429E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1479 2.5173 2.5173 1.0733 1.0733 0.8130 0.8130 0.6173 0.6173 0.2890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.58503241 -Hartree energ DENC = -20484.75832322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.73603910 PAW double counting = 18956.66507539 -18812.26722603 entropy T*S EENTRO = 0.04998670 eigenvalues EBANDS = -2186.63785302 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38556308 eV energy without entropy = -383.43554978 energy(sigma->0) = -383.40222531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2426595E-02 (-0.3102736E-02) number of electron 184.0000027 magnetization augmentation part 6.1535495 magnetization Broyden mixing: rms(total) = 0.49406E-01 rms(broyden)= 0.49146E-01 rms(prec ) = 0.58311E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1197 2.6041 2.6041 1.1269 1.1269 1.0381 0.7118 0.7118 0.5113 0.5113 0.2505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.58503241 -Hartree energ DENC = -20500.50223251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.98130866 PAW double counting = 18937.76124563 -18793.32991849 entropy T*S EENTRO = 0.05230049 eigenvalues EBANDS = -2171.17257826 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38313648 eV energy without entropy = -383.43543698 energy(sigma->0) = -383.40056998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1319764E-02 (-0.1218630E-02) number of electron 184.0000028 magnetization augmentation part 6.1537950 magnetization Broyden mixing: rms(total) = 0.35034E-01 rms(broyden)= 0.34886E-01 rms(prec ) = 0.41335E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1032 2.9252 2.5430 1.1415 1.1415 0.9247 0.9247 0.5946 0.5946 0.6714 0.4301 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.58503241 -Hartree energ DENC = -20507.42032157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07764939 PAW double counting = 18936.68614614 -18792.24808815 entropy T*S EENTRO = 0.05022635 eigenvalues EBANDS = -2164.35680642 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38445625 eV energy without entropy = -383.43468260 energy(sigma->0) = -383.40119836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3616223E-02 (-0.4799262E-03) number of electron 184.0000028 magnetization augmentation part 6.1519557 magnetization Broyden mixing: rms(total) = 0.24273E-01 rms(broyden)= 0.24187E-01 rms(prec ) = 0.29904E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0845 3.1452 2.5037 1.2146 1.2146 0.8615 0.8615 0.8260 0.5725 0.5725 0.5007 0.5007 0.2401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.58503241 -Hartree energ DENC = -20513.83544995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15060484 PAW double counting = 18928.69147773 -18784.24668181 entropy T*S EENTRO = 0.04867624 eigenvalues EBANDS = -2158.02343752 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38807247 eV energy without entropy = -383.43674871 energy(sigma->0) = -383.40429788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6045083E-02 (-0.2138077E-03) number of electron 184.0000028 magnetization augmentation part 6.1518123 magnetization Broyden mixing: rms(total) = 0.13599E-01 rms(broyden)= 0.13579E-01 rms(prec ) = 0.18470E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1719 3.6267 2.4659 1.5082 1.5082 1.0009 1.0009 0.8986 0.8986 0.5633 0.5633 0.4801 0.4801 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.58503241 -Hartree energ DENC = -20519.10263609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19232193 PAW double counting = 18920.03539959 -18775.58634796 entropy T*S EENTRO = 0.04892393 eigenvalues EBANDS = -2152.80851696 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39411755 eV energy without entropy = -383.44304148 energy(sigma->0) = -383.41042553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1285436E-01 (-0.3697751E-03) number of electron 184.0000028 magnetization augmentation part 6.1518365 magnetization Broyden mixing: rms(total) = 0.14436E-01 rms(broyden)= 0.14362E-01 rms(prec ) = 0.16956E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3092 5.0634 2.5802 2.1257 1.4762 1.0945 1.0945 0.9640 0.7984 0.7984 0.5550 0.5550 0.4917 0.4917 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.58503241 -Hartree energ DENC = -20528.10789924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25030629 PAW double counting = 18909.22851102 -18764.77517301 entropy T*S EENTRO = 0.04998748 eigenvalues EBANDS = -2143.87944245 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40697191 eV energy without entropy = -383.45695939 energy(sigma->0) = -383.42363441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8973709E-02 (-0.2143119E-03) number of electron 184.0000028 magnetization augmentation part 6.1518860 magnetization Broyden mixing: rms(total) = 0.14668E-01 rms(broyden)= 0.14655E-01 rms(prec ) = 0.16753E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3422 5.6799 2.5843 2.3019 1.4117 1.1224 1.1224 0.9027 0.9027 0.8813 0.8813 0.5613 0.5613 0.4896 0.4896 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.58503241 -Hartree energ DENC = -20534.14081657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27662795 PAW double counting = 18900.77609639 -18756.31977306 entropy T*S EENTRO = 0.05019325 eigenvalues EBANDS = -2137.88501160 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41594562 eV energy without entropy = -383.46613887 energy(sigma->0) = -383.43267670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5676537E-02 (-0.1395311E-03) number of electron 184.0000028 magnetization augmentation part 6.1514525 magnetization Broyden mixing: rms(total) = 0.60048E-02 rms(broyden)= 0.59162E-02 rms(prec ) = 0.68971E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3311 5.8734 2.6026 2.4757 1.2474 1.2474 1.0830 0.8751 0.8751 0.9288 0.9288 0.7968 0.5621 0.5621 0.4990 0.4990 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.58503241 -Hartree energ DENC = -20535.69225869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27914204 PAW double counting = 18903.48008121 -18759.02416895 entropy T*S EENTRO = 0.04925807 eigenvalues EBANDS = -2136.34041384 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42162216 eV energy without entropy = -383.47088023 energy(sigma->0) = -383.43804151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3376999E-02 (-0.2281897E-04) number of electron 184.0000028 magnetization augmentation part 6.1513040 magnetization Broyden mixing: rms(total) = 0.45850E-02 rms(broyden)= 0.45827E-02 rms(prec ) = 0.52706E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3746 6.2975 2.8087 2.4096 1.4869 1.4869 1.1320 0.9499 0.9499 0.9689 0.9689 0.7799 0.7799 0.5621 0.5621 0.4922 0.4922 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.58503241 -Hartree energ DENC = -20536.17587894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27711903 PAW double counting = 18907.74036845 -18763.28536911 entropy T*S EENTRO = 0.04944588 eigenvalues EBANDS = -2135.85742247 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42499916 eV energy without entropy = -383.47444503 energy(sigma->0) = -383.44148112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4220164E-02 (-0.2217348E-04) number of electron 184.0000028 magnetization augmentation part 6.1513303 magnetization Broyden mixing: rms(total) = 0.30552E-02 rms(broyden)= 0.30539E-02 rms(prec ) = 0.35900E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4548 6.8923 3.4420 2.3329 1.9971 1.5159 1.1531 1.0611 1.0611 0.8737 0.8737 0.9552 0.8375 0.8375 0.5618 0.5618 0.4943 0.4943 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.58503241 -Hartree energ DENC = -20536.79546113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27040856 PAW double counting = 18911.00579993 -18766.55032414 entropy T*S EENTRO = 0.04939059 eigenvalues EBANDS = -2135.23577113 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42921932 eV energy without entropy = -383.47860991 energy(sigma->0) = -383.44568285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4151131E-02 (-0.2833081E-04) number of electron 184.0000028 magnetization augmentation part 6.1512915 magnetization Broyden mixing: rms(total) = 0.15656E-02 rms(broyden)= 0.15564E-02 rms(prec ) = 0.18373E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4880 7.4778 3.7020 2.2219 2.2219 1.6156 1.2519 0.9388 0.9388 1.0312 1.0312 0.5618 0.5618 0.9275 0.9275 0.8170 0.8170 0.4942 0.4942 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.58503241 -Hartree energ DENC = -20537.25570798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26221162 PAW double counting = 18914.86248302 -18770.40692498 entropy T*S EENTRO = 0.04942048 eigenvalues EBANDS = -2134.77159061 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43337045 eV energy without entropy = -383.48279093 energy(sigma->0) = -383.44984395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9409816E-03 (-0.3784689E-05) number of electron 184.0000028 magnetization augmentation part 6.1512740 magnetization Broyden mixing: rms(total) = 0.12438E-02 rms(broyden)= 0.12396E-02 rms(prec ) = 0.14382E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5064 7.7297 3.9635 2.3428 2.3428 1.3942 1.3942 1.1576 1.1576 0.9026 0.9026 0.5618 0.5618 0.9717 0.9717 0.8697 0.8697 0.8063 0.4941 0.4941 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.58503241 -Hartree energ DENC = -20537.43149978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26104864 PAW double counting = 18914.35592945 -18769.90008837 entropy T*S EENTRO = 0.04938982 eigenvalues EBANDS = -2134.59582920 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43431143 eV energy without entropy = -383.48370125 energy(sigma->0) = -383.45077471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.6916312E-03 (-0.3160253E-05) number of electron 184.0000028 magnetization augmentation part 6.1512069 magnetization Broyden mixing: rms(total) = 0.13599E-02 rms(broyden)= 0.13561E-02 rms(prec ) = 0.15412E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5591 7.8107 4.4457 2.4927 2.4927 1.7128 1.7128 1.0557 1.0557 0.9529 0.9529 1.1485 1.0625 1.0625 0.5618 0.5618 0.8074 0.8074 0.8152 0.4941 0.4941 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.58503241 -Hartree energ DENC = -20537.47593148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25945778 PAW double counting = 18913.51547052 -18769.05960935 entropy T*S EENTRO = 0.04932580 eigenvalues EBANDS = -2134.55045435 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43500306 eV energy without entropy = -383.48432886 energy(sigma->0) = -383.45144500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.6296859E-03 (-0.2293872E-05) number of electron 184.0000028 magnetization augmentation part 6.1512177 magnetization Broyden mixing: rms(total) = 0.90437E-03 rms(broyden)= 0.90379E-03 rms(prec ) = 0.10048E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5953 8.2528 4.9187 2.6402 2.6402 1.7896 1.7896 1.0921 1.0921 0.5618 0.5618 0.9162 0.9162 1.0482 1.0482 1.1124 0.9539 0.9539 0.7905 0.7905 0.4941 0.4941 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.58503241 -Hartree energ DENC = -20537.52294590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25878885 PAW double counting = 18912.92584270 -18768.47003474 entropy T*S EENTRO = 0.04935780 eigenvalues EBANDS = -2134.50337946 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43563275 eV energy without entropy = -383.48499055 energy(sigma->0) = -383.45208535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2397546E-03 (-0.6975885E-06) number of electron 184.0000028 magnetization augmentation part 6.1512141 magnetization Broyden mixing: rms(total) = 0.61088E-03 rms(broyden)= 0.61055E-03 rms(prec ) = 0.68967E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6282 8.4134 5.3235 2.8859 2.5436 1.9625 1.3596 1.3596 1.2899 1.2899 1.3280 0.9282 0.9282 0.5618 0.5618 0.9938 0.9938 0.9793 0.9793 0.7687 0.7687 0.4941 0.4941 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.58503241 -Hartree energ DENC = -20537.55343199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25842723 PAW double counting = 18912.48362950 -18768.02777674 entropy T*S EENTRO = 0.04935535 eigenvalues EBANDS = -2134.47281386 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43587250 eV energy without entropy = -383.48522786 energy(sigma->0) = -383.45232429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1401637E-03 (-0.6562150E-06) number of electron 184.0000028 magnetization augmentation part 6.1512244 magnetization Broyden mixing: rms(total) = 0.32076E-03 rms(broyden)= 0.31864E-03 rms(prec ) = 0.36915E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6342 8.5522 5.5722 3.0251 2.4334 1.9468 1.9468 1.3642 1.3642 1.2766 0.9481 0.9481 0.5618 0.5618 0.9822 0.9822 1.0351 1.0351 1.0068 0.8631 0.7937 0.7937 0.4941 0.4941 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.58503241 -Hartree energ DENC = -20537.57122745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25854281 PAW double counting = 18912.53631088 -18768.08046193 entropy T*S EENTRO = 0.04936796 eigenvalues EBANDS = -2134.45528295 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43601267 eV energy without entropy = -383.48538063 energy(sigma->0) = -383.45246866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4434759E-04 (-0.2272421E-06) number of electron 184.0000028 magnetization augmentation part 6.1512325 magnetization Broyden mixing: rms(total) = 0.17650E-03 rms(broyden)= 0.17547E-03 rms(prec ) = 0.19860E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6320 8.5622 5.7038 3.0227 2.4949 2.0108 2.0108 1.4235 1.4235 1.1160 1.1160 1.1568 1.1568 0.9378 0.9378 0.5618 0.5618 1.0106 1.0106 0.8932 0.8932 0.7832 0.7832 0.4941 0.4941 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.58503241 -Hartree energ DENC = -20537.58149134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25861623 PAW double counting = 18912.58741602 -18768.13159668 entropy T*S EENTRO = 0.04937988 eigenvalues EBANDS = -2134.44511914 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43605702 eV energy without entropy = -383.48543690 energy(sigma->0) = -383.45251698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2698522E-04 (-0.1095220E-06) number of electron 184.0000028 magnetization augmentation part 6.1512304 magnetization Broyden mixing: rms(total) = 0.23134E-03 rms(broyden)= 0.23104E-03 rms(prec ) = 0.25525E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6704 8.6855 6.1206 3.3972 2.5359 2.1317 2.1317 1.5023 1.5023 1.3408 1.3408 1.0965 1.0965 0.9439 0.9439 0.5618 0.5618 1.0284 1.0284 0.9350 0.9350 0.8131 0.7850 0.7850 0.4941 0.4941 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.58503241 -Hartree energ DENC = -20537.58584441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25862372 PAW double counting = 18912.60990214 -18768.15410234 entropy T*S EENTRO = 0.04938615 eigenvalues EBANDS = -2134.44078726 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43608400 eV energy without entropy = -383.48547015 energy(sigma->0) = -383.45254605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.3455644E-04 (-0.1193466E-06) number of electron 184.0000028 magnetization augmentation part 6.1512344 magnetization Broyden mixing: rms(total) = 0.29277E-03 rms(broyden)= 0.29251E-03 rms(prec ) = 0.32839E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6717 8.6849 6.3199 3.6400 2.4702 2.4702 1.8206 1.8206 1.3817 1.3817 1.3949 1.1316 1.1316 0.9342 0.9342 0.5618 0.5618 1.0607 1.0607 0.9447 0.9447 0.8453 0.8453 0.7825 0.7825 0.4941 0.4941 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.58503241 -Hartree energ DENC = -20537.59317600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25862273 PAW double counting = 18912.63008976 -18768.17430005 entropy T*S EENTRO = 0.04939582 eigenvalues EBANDS = -2134.43348883 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43611856 eV energy without entropy = -383.48551438 energy(sigma->0) = -383.45258383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8604813E-05 (-0.4239688E-07) number of electron 184.0000028 magnetization augmentation part 6.1512344 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14181.58503241 -Hartree energ DENC = -20537.59545989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25865877 PAW double counting = 18912.69206761 -18768.23627197 entropy T*S EENTRO = 0.04938834 eigenvalues EBANDS = -2134.43124802 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43612716 eV energy without entropy = -383.48551550 energy(sigma->0) = -383.45258994 -------------------------------------------------------------------------------------------------------- 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 -57.5683 2 -57.4034 3 -57.9597 4 -57.6598 5 -57.5873 6 -58.0437 7 -93.0511 8 -93.5032 9 -93.0489 10 -92.7828 11 -92.7915 12 -93.1928 13 -93.5874 14 -93.1534 15 -92.7827 16 -92.9219 17 -79.3452 18 -79.7087 19 -80.4143 20 -80.2323 21 -79.5590 22 -79.8353 23 -80.5264 24 -80.2634 25 -71.9854 26 -72.2367 27 -72.2394 28 -71.9707 29 -72.1789 30 -72.3209 31 -41.6851 32 -41.5953 33 -43.4166 34 -41.2075 35 -41.1647 36 -41.2619 37 -41.7569 38 -41.7933 39 -41.7242 40 -44.7436 41 -44.6873 42 -39.7575 43 -39.7592 44 -39.7231 45 -39.7793 46 -39.7160 47 -39.8275 48 -42.9330 49 -42.9051 50 -42.9037 51 -42.9520 52 -41.7928 53 -41.7009 54 -43.5783 55 -41.3958 56 -41.3489 57 -41.4938 58 -41.8183 59 -41.8543 60 -41.8088 61 -44.8319 62 -44.7245 63 -39.8706 64 -39.8640 65 -39.8118 66 -39.7511 67 -39.8829 68 -39.9129 69 -43.1927 70 -43.2606 71 -42.9846 72 -42.8995 E-fermi : -5.2021 XC(G=0): -1.0347 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0685 2.00000 2 -24.9949 2.00000 3 -24.4963 2.00000 4 -24.4438 2.00000 5 -24.1928 2.00000 6 -24.0456 2.00000 7 -23.6853 2.00000 8 -23.5199 2.00000 9 -20.5386 2.00000 10 -20.5261 2.00000 11 -20.3697 2.00000 12 -20.3247 2.00000 13 -19.5976 2.00000 14 -19.5416 2.00000 15 -17.3128 2.00000 16 -17.2180 2.00000 17 -16.8292 2.00000 18 -16.6900 2.00000 19 -16.4256 2.00000 20 -16.2635 2.00000 21 -13.7345 2.00000 22 -13.5818 2.00000 23 -13.3895 2.00000 24 -13.2294 2.00000 25 -12.8114 2.00000 26 -12.7776 2.00000 27 -12.5512 2.00000 28 -12.4961 2.00000 29 -12.2923 2.00000 30 -12.1321 2.00000 31 -11.7337 2.00000 32 -11.6188 2.00000 33 -11.6082 2.00000 34 -11.3466 2.00000 35 -11.3367 2.00000 36 -11.2869 2.00000 37 -10.5617 2.00000 38 -10.5257 2.00000 39 -10.2644 2.00000 40 -10.1712 2.00000 41 -10.0225 2.00000 42 -9.9154 2.00000 43 -9.8573 2.00000 44 -9.7743 2.00000 45 -9.6689 2.00000 46 -9.6430 2.00000 47 -9.5451 2.00000 48 -9.5048 2.00000 49 -9.4495 2.00000 50 -9.3725 2.00000 51 -9.3048 2.00000 52 -9.1961 2.00000 53 -9.1408 2.00000 54 -9.0941 2.00000 55 -9.0719 2.00000 56 -8.9426 2.00000 57 -8.8083 2.00000 58 -8.7099 2.00000 59 -8.6495 2.00000 60 -8.6319 2.00000 61 -8.4846 2.00000 62 -8.4503 2.00000 63 -8.2435 2.00000 64 -8.1936 2.00000 65 -8.1138 2.00000 66 -8.0612 2.00000 67 -7.9531 2.00000 68 -7.9088 2.00000 69 -7.8730 2.00000 70 -7.7820 2.00000 71 -7.5732 2.00000 72 -7.4760 2.00000 73 -7.4491 2.00000 74 -7.3438 2.00000 75 -7.2280 2.00000 76 -7.1045 2.00000 77 -7.0780 2.00000 78 -7.0121 2.00000 79 -6.8964 2.00000 80 -6.8405 2.00000 81 -6.7942 2.00000 82 -6.7262 2.00000 83 -6.7055 2.00000 84 -6.5528 2.00000 85 -6.1178 2.00000 86 -6.0676 2.00000 87 -5.9381 2.00000 88 -5.8949 2.00001 89 -5.4157 2.06162 90 -5.3882 2.03265 91 -5.3697 1.99831 92 -5.3387 1.90741 93 -0.8376 -0.00000 94 -0.7548 -0.00000 95 -0.3813 -0.00000 96 -0.3348 -0.00000 97 -0.2030 -0.00000 98 -0.1145 -0.00000 99 -0.0440 -0.00000 100 -0.0273 -0.00000 101 0.1504 0.00000 102 0.2440 0.00000 103 0.2799 0.00000 104 0.3337 0.00000 105 0.3764 0.00000 106 0.4048 0.00000 107 0.5075 0.00000 108 0.5238 0.00000 109 0.5463 0.00000 110 0.6085 0.00000 111 0.6282 0.00000 112 0.6579 0.00000 113 0.6742 0.00000 114 0.7021 0.00000 115 0.7503 0.00000 116 0.7710 0.00000 117 0.8031 0.00000 118 0.8157 0.00000 119 0.8334 0.00000 120 0.8491 0.00000 121 0.9032 0.00000 122 0.9243 0.00000 123 0.9283 0.00000 124 1.0500 0.00000 125 1.0554 0.00000 126 1.0821 0.00000 127 1.0869 0.00000 128 1.1148 0.00000 129 1.1603 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.535 17.998 0.002 0.004 -0.001 -0.006 -0.013 0.005 0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005 0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002 -0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433 -0.004 -0.006 8.444 -0.003 0.005 -18.659 0.005 -0.010 -0.010 -0.013 -0.003 8.440 -0.002 0.005 -18.650 0.003 0.004 0.005 0.005 -0.002 8.433 -0.010 0.003 -18.637 total augmentation occupancy for first ion, spin component: 1 7.254 -3.074 0.103 0.199 -0.041 0.015 0.031 -0.007 -3.074 1.330 -0.078 -0.158 0.038 -0.008 -0.017 0.004 0.103 -0.078 1.590 0.000 -0.006 0.137 -0.003 0.005 0.199 -0.158 0.000 1.587 0.002 -0.003 0.131 -0.002 -0.041 0.038 -0.006 0.002 1.601 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 5002.84223 3847.96242 5330.76765 620.60432 -446.61380 1347.30050 Hartree 6992.20395 5969.65408 7575.73565 529.85634 -378.55788 1306.69422 E(xc) -723.88870 -724.14984 -723.96949 0.26481 -0.29670 -0.10429 Local -13986.22898-11804.48366-14875.53227 -1145.05529 804.40064 -2657.12724 n-local -66.05995 -62.86436 -64.87227 -0.39624 -0.09561 -1.76630 augment 10.99389 10.15037 10.11000 -0.26787 1.44297 -0.01858 Kinetic 2747.02409 2741.26576 2722.87409 -5.69119 20.06079 5.17920 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.3507217 -9.7024942 -12.1238915 -0.6851115 0.3404142 0.1575224 in kB -1.8426324 -1.7272351 -2.1582916 -0.1219634 0.0606004 0.0280421 external PRESSURE = -1.9093864 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.956E+02 -.313E+02 -.107E+03 -.944E+02 0.299E+02 0.103E+03 -.115E+01 0.138E+01 0.332E+01 0.362E-03 -.987E-04 0.208E-03 0.556E+02 0.183E+03 0.258E+02 -.553E+02 -.180E+03 -.255E+02 -.312E+00 -.300E+01 -.331E+00 0.386E-03 0.168E-03 0.258E-03 0.152E+03 0.112E+03 0.251E+02 -.151E+03 -.109E+03 -.249E+02 -.172E+01 -.257E+01 -.246E+00 0.205E-03 0.446E-04 0.578E-04 -.129E+03 -.291E+02 -.104E+03 0.126E+03 0.293E+02 0.101E+03 0.256E+01 -.246E+00 0.257E+01 -.162E-03 0.359E-03 -.115E-03 0.788E+02 -.571E+02 -.946E+02 -.759E+02 0.566E+02 0.936E+02 -.295E+01 0.403E+00 0.111E+01 -.885E-03 0.493E-03 -.317E-03 0.542E+02 -.149E+03 -.620E+02 -.520E+02 0.147E+03 0.608E+02 -.221E+01 0.168E+01 0.126E+01 -.266E-03 -.195E-04 0.565E-04 0.809E+02 0.540E+02 -.189E+01 -.832E+02 -.559E+02 0.393E+00 0.223E+01 0.186E+01 0.139E+01 0.534E-03 -.151E-04 0.347E-03 0.115E+03 0.232E+02 -.207E+02 -.115E+03 -.260E+02 0.224E+02 0.118E+00 0.282E+01 -.174E+01 0.161E-03 -.446E-04 0.107E-03 -.246E+02 -.160E+03 0.246E+02 0.263E+02 0.163E+03 -.260E+02 -.182E+01 -.246E+01 0.129E+01 0.733E-03 -.695E-03 0.653E-03 -.536E+02 0.972E+02 0.761E+02 0.553E+02 -.979E+02 -.768E+02 -.164E+01 0.799E+00 0.780E+00 -.991E-03 0.837E-03 0.306E-03 0.135E+02 0.162E+03 -.760E+02 -.138E+02 -.164E+03 0.772E+02 0.200E+00 0.223E+01 -.131E+01 -.482E-03 0.127E-02 0.353E-03 -.337E+02 -.490E+02 -.474E+02 0.318E+02 0.519E+02 0.480E+02 0.192E+01 -.291E+01 -.527E+00 -.412E-03 0.622E-03 -.374E-03 -.389E+02 -.896E+02 -.558E+02 0.370E+02 0.890E+02 0.584E+02 0.206E+01 0.715E+00 -.249E+01 -.156E-03 0.128E-03 -.538E-04 -.204E+03 0.103E+03 0.489E+02 0.207E+03 -.105E+03 -.505E+02 -.223E+01 0.199E+01 0.147E+01 0.873E-03 0.753E-03 -.105E-02 0.552E+02 0.989E+02 0.868E+02 -.569E+02 -.992E+02 -.885E+02 0.144E+01 0.336E+00 0.144E+01 -.930E-03 -.310E-03 -.990E-03 0.765E+02 0.109E+03 -.102E+03 -.781E+02 -.109E+03 0.104E+03 0.236E+01 0.541E+00 -.111E+01 -.216E-02 -.366E-03 -.963E-03 -.881E+02 -.579E+02 0.263E+03 0.124E+03 0.533E+02 -.274E+03 -.354E+02 0.458E+01 0.111E+02 0.533E-03 -.145E-03 0.368E-03 0.709E+02 -.572E+02 -.101E+03 -.775E+02 0.544E+02 0.119E+03 0.670E+01 0.278E+01 -.173E+02 0.140E-02 -.384E-03 0.925E-03 0.622E+02 -.112E+03 0.243E+03 -.283E+02 0.104E+03 -.241E+03 -.339E+02 0.876E+01 -.147E+01 0.332E-03 -.194E-03 0.272E-04 0.231E+03 -.229E+03 -.540E+02 -.214E+03 0.262E+03 0.462E+02 -.161E+02 -.334E+02 0.780E+01 0.318E-03 -.915E-04 0.232E-03 -.212E+02 0.205E+02 0.289E+03 0.423E+01 -.486E+02 -.307E+03 0.170E+02 0.281E+02 0.179E+02 -.608E-03 0.499E-03 -.556E-03 -.205E+03 0.461E+02 -.817E+02 0.211E+03 -.440E+02 0.961E+02 -.602E+01 -.209E+01 -.144E+02 0.740E-04 0.161E-02 -.101E-02 -.879E+02 -.115E+03 0.251E+03 0.788E+02 0.819E+02 -.256E+03 0.911E+01 0.332E+02 0.556E+01 -.266E-03 -.870E-05 -.300E-03 -.306E+03 -.172E+03 -.281E+02 0.332E+03 0.158E+03 0.461E+01 -.264E+02 0.138E+02 0.235E+02 -.635E-04 0.106E-04 -.548E-04 -.998E+01 0.493E+02 -.883E+01 0.992E+01 -.508E+02 0.951E+01 0.643E-01 0.142E+01 -.638E+00 -.382E-04 0.433E-03 0.815E-03 0.945E+02 0.420E+02 -.202E+03 -.933E+02 -.576E+02 0.206E+03 -.104E+01 0.156E+02 -.351E+01 0.137E-03 -.295E-03 -.407E-03 0.864E+00 -.123E+03 0.699E+02 -.154E+02 0.124E+03 -.758E+02 0.146E+02 -.883E+00 0.591E+01 -.176E-02 -.147E-03 -.214E-03 -.368E+02 0.125E+03 -.105E+01 0.361E+02 -.126E+03 0.149E+01 0.738E+00 0.693E+00 -.404E-01 -.703E-03 0.150E-03 -.153E-02 -.642E+02 0.784E+02 -.205E+03 0.501E+02 -.839E+02 0.210E+03 0.121E+02 0.500E+01 -.539E+01 0.594E-03 0.474E-03 -.264E-03 -.705E+02 0.183E+03 0.100E+03 0.567E+02 -.185E+03 -.106E+03 0.142E+02 0.107E+01 0.614E+01 -.254E-03 -.283E-03 -.481E-03 0.435E+02 0.275E+02 -.720E+02 -.451E+02 -.301E+02 0.762E+02 0.163E+01 0.267E+01 -.421E+01 0.872E-04 -.121E-04 0.713E-04 0.833E+01 -.739E+02 -.425E+02 -.719E+01 0.787E+02 0.442E+02 -.114E+01 -.485E+01 -.176E+01 0.899E-04 -.278E-04 0.634E-04 0.443E+02 -.490E+02 0.765E+02 -.505E+02 0.526E+02 -.804E+02 0.611E+01 -.363E+01 0.388E+01 0.712E-04 -.242E-04 0.209E-04 0.262E+02 0.632E+02 -.496E+02 -.270E+02 -.655E+02 0.544E+02 0.737E+00 0.232E+01 -.482E+01 0.108E-03 0.479E-04 0.826E-04 -.367E+02 0.600E+02 0.336E+02 0.414E+02 -.620E+02 -.356E+02 -.466E+01 0.190E+01 0.198E+01 0.100E-03 0.460E-04 0.671E-04 0.491E+02 0.580E+02 0.412E+02 -.529E+02 -.597E+02 -.445E+02 0.386E+01 0.167E+01 0.329E+01 0.643E-04 0.999E-05 0.182E-04 0.713E+02 0.140E+02 0.469E+02 -.752E+02 -.134E+02 -.506E+02 0.387E+01 -.576E+00 0.367E+01 0.800E-04 0.137E-05 0.312E-04 0.564E+02 0.403E+02 -.475E+02 -.587E+02 -.421E+02 0.520E+02 0.229E+01 0.176E+01 -.450E+01 0.668E-04 0.275E-04 -.538E-06 0.286E+01 0.679E+02 0.276E+02 0.361E+00 -.718E+02 -.293E+02 -.322E+01 0.396E+01 0.174E+01 0.314E-04 0.421E-04 0.203E-04 0.644E+02 -.604E+02 0.928E+02 -.690E+02 0.645E+02 -.984E+02 0.462E+01 -.402E+01 0.562E+01 0.503E-04 -.262E-04 -.141E-04 0.113E+03 0.761E+00 -.442E+02 -.120E+03 -.269E+01 0.475E+02 0.741E+01 0.192E+01 -.329E+01 0.921E-04 -.694E-06 0.226E-04 -.124E+02 -.348E+02 0.485E+02 0.134E+02 0.357E+02 -.514E+02 -.104E+01 -.884E+00 0.287E+01 0.105E-03 -.124E-03 0.217E-03 0.787E+01 -.626E+02 -.274E+02 -.795E+01 0.650E+02 0.293E+02 0.702E-01 -.245E+01 -.191E+01 0.102E-03 -.266E-03 0.281E-04 -.143E+02 0.407E+02 -.858E+01 0.159E+02 -.429E+02 0.102E+02 -.151E+01 0.212E+01 -.162E+01 -.397E-03 0.247E-03 -.959E-04 -.725E+01 0.234E+02 0.560E+02 0.735E+01 -.242E+02 -.590E+02 -.121E+00 0.767E+00 0.299E+01 -.158E-03 0.170E-03 0.236E-03 0.256E+02 0.598E+02 -.152E+01 -.275E+02 -.618E+02 0.283E+00 0.194E+01 0.204E+01 0.125E+01 0.103E-03 0.311E-03 0.146E-03 -.173E+02 0.437E+02 -.313E+02 0.197E+02 -.452E+02 0.326E+02 -.247E+01 0.147E+01 -.123E+01 -.312E-03 0.299E-03 -.124E-03 0.857E+02 -.192E+02 -.256E+02 -.924E+02 0.215E+02 0.244E+02 0.674E+01 -.226E+01 0.118E+01 0.687E-03 -.218E-03 0.371E-04 -.185E+02 -.438E+02 -.778E+02 0.217E+02 0.479E+02 0.824E+02 -.331E+01 -.423E+01 -.463E+01 -.309E-03 -.403E-03 -.548E-03 -.451E+02 -.369E+02 0.664E+02 0.502E+02 0.389E+02 -.712E+02 -.512E+01 -.200E+01 0.467E+01 -.502E-03 -.133E-03 0.242E-03 -.754E+00 -.550E+02 -.597E+02 0.170E+01 0.582E+02 0.660E+02 -.954E+00 -.322E+01 -.634E+01 -.307E-03 -.243E-03 -.396E-03 -.202E+02 -.102E+02 -.857E+02 0.196E+02 0.103E+02 0.910E+02 0.600E+00 -.677E-01 -.523E+01 -.458E-04 0.104E-03 0.257E-04 -.937E+02 0.160E+02 -.757E+01 0.986E+02 -.177E+02 0.673E+01 -.492E+01 0.179E+01 0.852E+00 0.129E-04 0.724E-04 -.420E-04 -.373E+02 -.614E+02 0.758E+02 0.404E+02 0.681E+02 -.787E+02 -.313E+01 -.670E+01 0.301E+01 -.714E-04 0.513E-04 -.800E-04 0.145E+02 -.502E+01 -.814E+02 -.146E+02 0.414E+01 0.866E+02 0.714E-01 0.882E+00 -.528E+01 -.210E-03 0.159E-03 -.524E-05 0.420E+02 0.262E+02 0.485E+01 -.452E+02 -.300E+02 -.711E+01 0.310E+01 0.379E+01 0.231E+01 -.349E-03 0.107E-03 -.156E-03 0.416E+02 -.644E+02 -.944E+01 -.439E+02 0.692E+02 0.853E+01 0.225E+01 -.476E+01 0.902E+00 -.208E-03 0.468E-04 -.666E-04 0.113E+02 -.817E+02 0.140E+02 -.114E+02 0.866E+02 -.161E+02 0.182E+00 -.492E+01 0.212E+01 -.550E-04 -.104E-03 0.434E-04 0.426E+01 -.354E+02 -.733E+02 -.401E+01 0.360E+02 0.786E+02 -.233E+00 -.569E+00 -.531E+01 -.644E-04 -.831E-05 -.244E-04 0.621E+02 -.146E+02 -.469E+00 -.669E+02 0.123E+02 -.620E+00 0.475E+01 0.232E+01 0.108E+01 -.300E-04 0.108E-04 0.139E-04 -.332E+02 -.890E+02 0.870E+02 0.351E+02 0.952E+02 -.920E+02 -.183E+01 -.628E+01 0.506E+01 -.363E-04 -.274E-04 -.501E-04 -.364E+02 -.902E+02 -.715E+02 0.367E+02 0.963E+02 0.773E+02 -.284E+00 -.606E+01 -.574E+01 -.179E-04 -.584E-04 -.275E-04 -.462E+02 0.150E+02 0.512E+02 0.469E+02 -.152E+02 -.541E+02 -.696E+00 0.160E+00 0.296E+01 0.109E-03 0.115E-03 -.210E-03 -.711E+02 0.258E+02 -.191E+02 0.735E+02 -.266E+02 0.209E+02 -.245E+01 0.844E+00 -.171E+01 0.312E-03 0.567E-04 -.160E-03 0.375E+02 0.435E+02 -.303E+00 -.401E+02 -.448E+02 0.127E+01 0.262E+01 0.131E+01 -.963E+00 -.317E-03 -.641E-04 -.996E-04 0.711E+01 0.107E+01 0.521E+02 -.765E+01 0.683E+00 -.545E+02 0.547E+00 -.177E+01 0.247E+01 -.195E-03 0.101E-03 -.199E-03 0.373E+02 -.267E+01 -.279E+02 -.397E+02 0.473E+01 0.282E+02 0.234E+01 -.203E+01 -.255E+00 -.590E-03 0.212E-03 -.149E-03 0.180E+02 0.569E+02 -.252E+02 -.191E+02 -.598E+02 0.256E+02 0.105E+01 0.289E+01 -.423E+00 -.374E-03 -.303E-03 -.945E-04 -.260E+02 -.601E+02 -.551E+02 0.274E+02 0.686E+02 0.572E+02 -.114E+01 -.751E+01 -.176E+01 0.154E-03 0.111E-02 0.279E-03 -.764E+02 0.597E+02 -.453E+02 0.836E+02 -.651E+02 0.473E+02 -.613E+01 0.473E+01 -.162E+01 0.867E-03 -.605E-03 0.245E-03 -.701E+02 0.119E+02 0.643E+02 0.751E+02 -.104E+02 -.689E+02 -.512E+01 -.148E+01 0.468E+01 0.555E-04 -.323E-06 -.131E-03 -.346E+02 0.826E+02 -.317E+02 0.363E+02 -.873E+02 0.354E+02 -.187E+01 0.518E+01 -.404E+01 -.583E-05 -.132E-03 -.200E-04 ----------------------------------------------------------------------------------------------- 0.401E+02 -.586E+02 -.341E+02 -.270E-12 0.568E-13 -.320E-12 -.400E+02 0.585E+02 0.341E+02 -.471E-02 0.532E-02 -.474E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.23915 10.56392 4.70834 0.022532 -0.011282 0.042533 7.78777 7.95262 3.98857 -0.007723 0.031901 -0.011155 3.88607 9.14229 3.22998 -0.014990 0.000076 -0.009619 19.59181 12.76364 7.47566 -0.014135 -0.058685 -0.001117 16.70962 11.59976 7.53704 -0.062484 -0.068239 0.053337 18.07571 15.49778 7.47066 0.022148 0.027124 -0.012700 7.85385 9.81683 4.08425 -0.057836 -0.020193 -0.107377 4.83839 10.73257 3.49760 0.008093 -0.000467 -0.029241 10.59844 10.81353 5.23207 -0.083031 -0.035967 -0.033055 13.25716 9.50828 5.21429 -0.042593 0.041549 0.012217 11.02777 8.46433 7.09440 -0.051201 0.009261 -0.027767 18.40466 11.48522 6.77190 0.071923 -0.026227 0.098349 19.50837 14.49003 6.79905 0.128399 0.162201 0.112090 19.30146 8.42881 6.71479 -0.008701 -0.097886 -0.162428 17.35266 6.39996 5.65443 -0.275360 0.052800 -0.249735 17.18091 7.30615 8.56494 0.713429 0.131157 0.523141 8.21987 10.45225 2.59998 0.091139 -0.050044 0.099522 9.05416 10.23145 5.13929 0.081564 0.043968 0.047919 5.56977 11.25314 2.08237 -0.009404 -0.002652 0.024636 3.78209 11.95295 3.91612 0.014993 0.019820 -0.017919 18.28677 11.65210 5.13180 0.040418 0.076080 -0.092097 19.00506 9.99005 7.12472 -0.048302 0.057954 0.023184 19.40304 14.26580 5.14498 -0.032478 0.034428 -0.112098 20.93526 15.32818 7.04066 -0.099092 -0.097733 -0.067845 11.63586 9.55322 5.85322 -0.001674 -0.078500 0.041760 10.14559 9.21458 8.37646 0.140469 0.078019 0.070377 13.88201 11.11718 5.27856 0.038226 0.009989 0.044238 17.93707 7.37951 6.97095 0.043425 0.203449 0.399951 18.27807 7.69817 9.88293 -1.961480 -0.484779 -1.230571 18.37855 5.14664 5.07532 0.458016 -0.590271 0.207494 5.88858 9.99580 5.58838 0.015237 0.017289 -0.017780 6.47619 11.58198 5.06665 -0.003845 -0.006604 -0.002975 7.46611 10.88567 2.15200 -0.077465 0.017294 -0.035056 7.62947 7.48921 4.97301 -0.005878 -0.002506 0.018795 8.73785 7.57171 3.58593 0.016001 -0.024711 -0.007288 6.98427 7.62021 3.31360 0.000533 -0.012246 0.005145 3.09193 9.27180 2.47824 0.005250 0.000545 0.002761 3.41529 8.79291 4.16241 -0.003104 -0.001488 0.002723 4.55126 8.33965 2.87745 0.001834 0.004566 -0.000330 5.01000 11.71605 1.43964 -0.009424 0.014109 -0.019547 2.92790 11.70056 4.29580 -0.042572 -0.007818 0.016714 11.09359 11.21814 3.89063 0.009633 0.020758 -0.048902 10.55942 11.98532 6.15154 -0.010733 0.017970 0.026533 13.98926 8.47662 6.00868 0.037077 -0.039278 0.026021 13.31872 9.14208 3.76987 -0.023973 -0.029305 -0.040197 10.08432 7.48059 6.48638 0.017984 0.010702 0.010785 12.21276 7.77753 7.67902 0.002833 0.008240 0.009430 9.19978 9.54625 8.20389 -0.035863 0.000569 -0.013033 10.62388 9.83543 9.03161 -0.068461 -0.092443 -0.094245 14.61420 11.39232 4.62779 0.028405 0.014929 -0.048593 14.02856 11.56395 6.18134 -0.004868 0.019978 0.004045 19.45863 12.78716 8.57056 0.037848 0.025649 0.011523 20.61582 12.39621 7.28834 0.016617 -0.002161 0.010576 18.67981 12.48275 4.78550 -0.037990 -0.064906 0.044141 16.70644 11.42212 8.62482 0.046824 0.006775 -0.075849 16.07784 10.83100 7.06603 -0.067243 0.022854 0.043310 16.25373 12.58304 7.34838 -0.027036 0.014608 -0.007379 18.04997 16.50819 7.03096 0.004940 -0.037228 0.005760 18.13869 15.61049 8.56551 0.016592 -0.010465 -0.029198 17.11214 15.01564 7.24836 -0.004957 -0.008651 -0.011952 19.61806 15.01922 4.57061 -0.007052 -0.045134 0.043603 20.93919 16.02497 7.71211 -0.004375 0.056544 0.055729 19.64006 8.32487 5.25694 0.001276 0.002639 0.077537 20.47649 8.01967 7.53305 0.008937 -0.028392 0.021014 16.09266 5.76736 6.14784 0.034677 0.011393 0.007956 17.10136 7.26013 4.46017 0.003171 -0.017072 0.034183 16.06821 8.28809 8.68292 -0.040953 0.028961 -0.017923 16.68737 5.91308 8.75516 -0.016844 -0.002976 -0.005720 18.43545 8.65379 10.09829 0.294192 1.024028 0.306192 19.05150 7.11579 10.07633 1.122711 -0.693591 0.308495 19.12502 5.36474 4.41285 -0.140828 -0.009699 0.094622 18.67156 4.37303 5.69319 -0.193396 0.439418 -0.347643 ----------------------------------------------------------------------------------- total drift: 0.026322 -0.063309 0.007064 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4361271627 eV energy without entropy= -383.4855154980 energy(sigma->0) = -383.45258994 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.195 3 0.672 1.504 0.017 2.193 4 0.672 1.496 0.013 2.181 5 0.672 1.506 0.017 2.196 6 0.671 1.502 0.017 2.191 7 0.667 0.960 0.334 1.960 8 0.673 0.959 0.318 1.950 9 0.678 0.962 0.266 1.906 10 0.680 0.986 0.239 1.905 11 0.679 0.979 0.233 1.892 12 0.666 0.963 0.337 1.966 13 0.672 0.958 0.317 1.948 14 0.673 0.964 0.274 1.912 15 0.679 0.987 0.242 1.909 16 0.678 0.965 0.224 1.867 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 2.949 0.010 4.203 22 1.234 2.978 0.005 4.217 23 1.242 2.953 0.010 4.204 24 1.245 2.943 0.010 4.198 25 0.974 2.195 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 2.196 0.006 3.177 29 0.961 2.257 0.015 3.233 30 0.965 2.225 0.014 3.203 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 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.160 0.004 0.000 0.164 50 0.160 0.004 0.000 0.165 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 0.161 0.002 0.000 0.163 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.165 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 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.162 63 0.151 0.001 0.000 0.152 64 0.153 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 0.152 69 0.168 0.004 0.000 0.172 70 0.169 0.005 0.000 0.174 71 0.160 0.004 0.000 0.164 72 0.157 0.004 0.000 0.161 -------------------------------------------------- tot 33.11 55.78 3.02 91.92 total amount of memory used by VASP MPI-rank0 563020. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7988. 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): 692.390 User time (sec): 621.744 System time (sec): 70.646 Elapsed time (sec): 694.537 Maximum memory used (kb): 1303440. Average memory used (kb): N/A Minor page faults: 377514 Major page faults: 0 Voluntary context switches: 12688