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 07:00:04 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 0.216 0.527 0.325- 31 1.10 32 1.10 8 1.85 7 1.87 2 0.267 0.396 0.279- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.138 0.455 0.228- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.654 0.643 0.485- 53 1.09 52 1.11 12 1.77 13 1.85 5 0.570 0.588 0.532- 55 1.11 57 1.23 56 1.30 12 1.84 6 0.595 0.777 0.486- 60 1.10 59 1.10 58 1.10 13 1.89 7 0.269 0.489 0.285- 18 1.65 17 1.66 2 1.87 1 1.87 8 0.169 0.534 0.245- 20 1.66 19 1.67 1 1.85 3 1.87 9 0.360 0.540 0.362- 42 1.46 43 1.48 18 1.65 25 1.74 10 0.439 0.468 0.338- 45 1.47 44 1.60 25 1.73 27 2.00 11 0.374 0.421 0.488- 47 1.49 46 1.50 26 1.73 25 1.75 12 0.616 0.581 0.452- 22 1.65 21 1.75 4 1.77 5 1.84 13 0.644 0.728 0.439- 24 1.67 23 1.68 4 1.85 6 1.89 14 0.636 0.423 0.436- 64 1.49 63 1.52 22 1.63 28 1.74 15 0.572 0.321 0.366- 65 1.49 66 1.51 30 1.71 28 1.73 16 0.564 0.367 0.556- 67 1.48 68 1.51 28 1.76 29 1.80 17 0.281 0.517 0.184- 33 0.98 7 1.66 18 0.308 0.512 0.356- 9 1.65 7 1.65 19 0.193 0.563 0.151- 40 0.98 8 1.67 20 0.134 0.593 0.276- 41 0.97 8 1.66 21 0.595 0.588 0.343- 54 1.02 12 1.75 22 0.630 0.501 0.463- 14 1.63 12 1.65 23 0.638 0.715 0.329- 61 0.97 13 1.68 24 0.691 0.771 0.454- 62 0.95 13 1.67 25 0.391 0.473 0.401- 10 1.73 9 1.74 11 1.75 26 0.345 0.459 0.573- 48 1.01 49 1.03 11 1.73 27 0.437 0.565 0.306- 51 1.07 10 2.00 28 0.591 0.370 0.452- 15 1.73 14 1.74 16 1.76 29 0.603 0.386 0.643- 70 0.96 69 0.99 16 1.80 30 0.603 0.258 0.322- 71 1.02 72 1.04 15 1.71 31 0.204 0.499 0.383- 1 1.10 32 0.225 0.578 0.348- 1 1.10 33 0.258 0.543 0.154- 17 0.98 34 0.262 0.371 0.343- 2 1.10 35 0.299 0.376 0.253- 2 1.10 36 0.240 0.380 0.234- 2 1.10 37 0.111 0.463 0.178- 3 1.10 38 0.122 0.439 0.291- 3 1.10 39 0.159 0.414 0.205- 3 1.10 40 0.173 0.585 0.108- 19 0.98 41 0.105 0.581 0.301- 20 0.97 42 0.376 0.559 0.273- 9 1.46 43 0.360 0.598 0.423- 9 1.48 44 0.474 0.434 0.405- 10 1.60 45 0.448 0.438 0.249- 10 1.47 46 0.343 0.371 0.446- 11 1.50 47 0.415 0.387 0.523- 11 1.49 48 0.314 0.476 0.560- 26 1.01 49 0.361 0.491 0.615- 26 1.03 50 0.487 0.558 0.311- 51 0.432 0.584 0.372- 27 1.07 52 0.644 0.641 0.556- 4 1.11 53 0.688 0.628 0.474- 4 1.09 54 0.612 0.623 0.309- 21 1.02 55 0.565 0.587 0.606- 5 1.11 56 0.568 0.527 0.504- 5 1.30 57 0.542 0.624 0.494- 5 1.23 58 0.594 0.827 0.455- 6 1.10 59 0.597 0.783 0.559- 6 1.10 60 0.563 0.753 0.471- 6 1.10 61 0.646 0.752 0.290- 23 0.97 62 0.691 0.804 0.500- 24 0.95 63 0.647 0.419 0.337- 14 1.52 64 0.676 0.403 0.491- 14 1.49 65 0.529 0.291 0.398- 15 1.49 66 0.562 0.365 0.286- 15 1.51 67 0.527 0.415 0.571- 16 1.48 68 0.549 0.296 0.571- 16 1.51 69 0.606 0.434 0.661- 29 0.99 70 0.627 0.357 0.660- 29 0.96 71 0.629 0.269 0.280- 30 1.02 72 0.613 0.218 0.364- 30 1.04 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.215801670 0.527308340 0.325135600 0.267309080 0.395938710 0.279036650 0.137569430 0.454893450 0.227874960 0.653806400 0.643365000 0.485009350 0.569714950 0.588104810 0.532186950 0.595232440 0.776909810 0.485699200 0.269132220 0.489051170 0.285239540 0.169309440 0.534325880 0.244726080 0.359915870 0.539871990 0.361745420 0.439456970 0.467686250 0.337699260 0.374334810 0.420700840 0.487777170 0.615582400 0.580521180 0.451635710 0.643962400 0.728144630 0.439117060 0.636320480 0.422692150 0.436476250 0.571551310 0.320776460 0.365660120 0.563847090 0.366707160 0.556232640 0.281227180 0.516972370 0.183920750 0.308279780 0.512045510 0.356022320 0.192757830 0.562670510 0.151312260 0.133796950 0.593114550 0.276422430 0.594505440 0.587702210 0.343328610 0.629554040 0.501219720 0.462709200 0.638311240 0.715215030 0.329241620 0.691015740 0.771191550 0.453949910 0.391394930 0.473371510 0.401372130 0.345021990 0.458672700 0.572848870 0.436816200 0.564624420 0.305869950 0.590510060 0.370328710 0.451837480 0.602940050 0.386190810 0.643091240 0.603384620 0.257556060 0.322324800 0.204317190 0.498605650 0.383494810 0.224525100 0.578043820 0.348396480 0.257715150 0.542662490 0.154432230 0.261852360 0.371470390 0.343474500 0.298786070 0.375761030 0.252757920 0.240466780 0.379951090 0.233903770 0.111116780 0.462733570 0.177929690 0.121640710 0.438501890 0.290581060 0.159239070 0.414073700 0.204514550 0.173213150 0.585357690 0.108400810 0.105049200 0.580602810 0.301389450 0.376092290 0.559145920 0.273395070 0.359920200 0.597537240 0.423273060 0.474160260 0.433899510 0.404522750 0.448126960 0.438035740 0.249467870 0.343408980 0.371011510 0.446217860 0.415140310 0.387291020 0.523271970 0.314173120 0.476201080 0.559658370 0.360965960 0.491349070 0.614765670 0.487006370 0.558147780 0.310931870 0.431893630 0.583672490 0.371785030 0.643884280 0.641347930 0.556419780 0.688148850 0.627979290 0.474176580 0.612189120 0.622998840 0.308880190 0.564953250 0.586513720 0.605763610 0.568259220 0.526965500 0.503537150 0.542429100 0.623767270 0.493764180 0.594006270 0.827216740 0.455492990 0.597017150 0.782810250 0.558792170 0.562903830 0.753310640 0.470856110 0.646223300 0.751720710 0.289980120 0.690907620 0.803639100 0.500437650 0.646988340 0.418515180 0.337391500 0.675720530 0.403359690 0.490608380 0.529003920 0.290577650 0.398121960 0.562456460 0.364740150 0.285722120 0.527350150 0.415199930 0.571343620 0.548880170 0.295740350 0.571275520 0.605938550 0.433856170 0.660957990 0.627267230 0.357335030 0.660045830 0.628732670 0.269428320 0.280364410 0.613245060 0.218351480 0.363808260 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) 0.21580167 0.52730834 0.32513560 0.26730908 0.39593871 0.27903665 0.13756943 0.45489345 0.22787496 0.65380640 0.64336500 0.48500935 0.56971495 0.58810481 0.53218695 0.59523244 0.77690981 0.48569920 0.26913222 0.48905117 0.28523954 0.16930944 0.53432588 0.24472608 0.35991587 0.53987199 0.36174542 0.43945697 0.46768625 0.33769926 0.37433481 0.42070084 0.48777717 0.61558240 0.58052118 0.45163571 0.64396240 0.72814463 0.43911706 0.63632048 0.42269215 0.43647625 0.57155131 0.32077646 0.36566012 0.56384709 0.36670716 0.55623264 0.28122718 0.51697237 0.18392075 0.30827978 0.51204551 0.35602232 0.19275783 0.56267051 0.15131226 0.13379695 0.59311455 0.27642243 0.59450544 0.58770221 0.34332861 0.62955404 0.50121972 0.46270920 0.63831124 0.71521503 0.32924162 0.69101574 0.77119155 0.45394991 0.39139493 0.47337151 0.40137213 0.34502199 0.45867270 0.57284887 0.43681620 0.56462442 0.30586995 0.59051006 0.37032871 0.45183748 0.60294005 0.38619081 0.64309124 0.60338462 0.25755606 0.32232480 0.20431719 0.49860565 0.38349481 0.22452510 0.57804382 0.34839648 0.25771515 0.54266249 0.15443223 0.26185236 0.37147039 0.34347450 0.29878607 0.37576103 0.25275792 0.24046678 0.37995109 0.23390377 0.11111678 0.46273357 0.17792969 0.12164071 0.43850189 0.29058106 0.15923907 0.41407370 0.20451455 0.17321315 0.58535769 0.10840081 0.10504920 0.58060281 0.30138945 0.37609229 0.55914592 0.27339507 0.35992020 0.59753724 0.42327306 0.47416026 0.43389951 0.40452275 0.44812696 0.43803574 0.24946787 0.34340898 0.37101151 0.44621786 0.41514031 0.38729102 0.52327197 0.31417312 0.47620108 0.55965837 0.36096596 0.49134907 0.61476567 0.48700637 0.55814778 0.31093187 0.43189363 0.58367249 0.37178503 0.64388428 0.64134793 0.55641978 0.68814885 0.62797929 0.47417658 0.61218912 0.62299884 0.30888019 0.56495325 0.58651372 0.60576361 0.56825922 0.52696550 0.50353715 0.54242910 0.62376727 0.49376418 0.59400627 0.82721674 0.45549299 0.59701715 0.78281025 0.55879217 0.56290383 0.75331064 0.47085611 0.64622330 0.75172071 0.28998012 0.69090762 0.80363910 0.50043765 0.64698834 0.41851518 0.33739150 0.67572053 0.40335969 0.49060838 0.52900392 0.29057765 0.39812196 0.56245646 0.36474015 0.28572212 0.52735015 0.41519993 0.57134362 0.54888017 0.29574035 0.57127552 0.60593855 0.43385617 0.66095799 0.62726723 0.35733503 0.66004583 0.62873267 0.26942832 0.28036441 0.61324506 0.21835148 0.36380826 position of ions in cartesian coordinates (Angst): 6.47405010 10.54616680 4.87703400 8.01927240 7.91877420 4.18554975 4.12708290 9.09786900 3.41812440 19.61419200 12.86730000 7.27514025 17.09144850 11.76209620 7.98280425 17.85697320 15.53819620 7.28548800 8.07396660 9.78102340 4.27859310 5.07928320 10.68651760 3.67089120 10.79747610 10.79743980 5.42618130 13.18370910 9.35372500 5.06548890 11.23004430 8.41401680 7.31665755 18.46747200 11.61042360 6.77453565 19.31887200 14.56289260 6.58675590 19.08961440 8.45384300 6.54714375 17.14653930 6.41552920 5.48490180 16.91541270 7.33414320 8.34348960 8.43681540 10.33944740 2.75881125 9.24839340 10.24091020 5.34033480 5.78273490 11.25341020 2.26968390 4.01390850 11.86229100 4.14633645 17.83516320 11.75404420 5.14992915 18.88662120 10.02439440 6.94063800 19.14933720 14.30430060 4.93862430 20.73047220 15.42383100 6.80924865 11.74184790 9.46743020 6.02058195 10.35065970 9.17345400 8.59273305 13.10448600 11.29248840 4.58804925 17.71530180 7.40657420 6.77756220 18.08820150 7.72381620 9.64636860 18.10153860 5.15112120 4.83487200 6.12951570 9.97211300 5.75242215 6.73575300 11.56087640 5.22594720 7.73145450 10.85324980 2.31648345 7.85557080 7.42940780 5.15211750 8.96358210 7.51522060 3.79136880 7.21400340 7.59902180 3.50855655 3.33350340 9.25467140 2.66894535 3.64922130 8.77003780 4.35871590 4.77717210 8.28147400 3.06771825 5.19639450 11.70715380 1.62601215 3.15147600 11.61205620 4.52084175 11.28276870 11.18291840 4.10092605 10.79760600 11.95074480 6.34909590 14.22480780 8.67799020 6.06784125 13.44380880 8.76071480 3.74201805 10.30226940 7.42023020 6.69326790 12.45420930 7.74582040 7.84907955 9.42519360 9.52402160 8.39487555 10.82897880 9.82698140 9.22148505 14.61019110 11.16295560 4.66397805 12.95680890 11.67344980 5.57677545 19.31652840 12.82695860 8.34629670 20.64446550 12.55958580 7.11264870 18.36567360 12.45997680 4.63320285 16.94859750 11.73027440 9.08645415 17.04777660 10.53931000 7.55305725 16.27287300 12.47534540 7.40646270 17.82018810 16.54433480 6.83239485 17.91051450 15.65620500 8.38188255 16.88711490 15.06621280 7.06284165 19.38669900 15.03441420 4.34970180 20.72722860 16.07278200 7.50656475 19.40965020 8.37030360 5.06087250 20.27161590 8.06719380 7.35912570 15.87011760 5.81155300 5.97182940 16.87369380 7.29480300 4.28583180 15.82050450 8.30399860 8.57015430 16.46640510 5.91480700 8.56913280 18.17815650 8.67712340 9.91436985 18.81801690 7.14670060 9.90068745 18.86198010 5.38856640 4.20546615 18.39735180 4.36702960 5.45712390 -------------------------------------------------------------------------------------------------------- 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 2394 Maximum index for augmentation-charges 1425 (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) : 0.1435474E+04 (-0.4414342E+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 = 14535.06429914 -Hartree energ DENC = -20071.30579002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.24267457 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05823416 eigenvalues EBANDS = -1097.43505347 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1435.47431657 eV energy without entropy = 1435.41608242 energy(sigma->0) = 1435.45490519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.1198347E+04 (-0.1124056E+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 = 14535.06429914 -Hartree energ DENC = -20071.30579002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.24267457 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04362952 eigenvalues EBANDS = -2295.76749442 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 237.12727098 eV energy without entropy = 237.08364146 energy(sigma->0) = 237.11272781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5923457E+03 (-0.5881625E+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 = 14535.06429914 -Hartree energ DENC = -20071.30579002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.24267457 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01191852 eigenvalues EBANDS = -2888.08148283 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.21842844 eV energy without entropy = -355.23034695 energy(sigma->0) = -355.22240128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7039571E+02 (-0.7002864E+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 = 14535.06429914 -Hartree energ DENC = -20071.30579002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.24267457 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2958.47687184 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.61414013 eV energy without entropy = -425.62573596 energy(sigma->0) = -425.61800541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1657594E+01 (-0.1653444E+01) number of electron 183.9999928 magnetization augmentation part 8.1616304 magnetization Broyden mixing: rms(total) = 0.42117E+01 rms(broyden)= 0.42093E+01 rms(prec ) = 0.43711E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14535.06429914 -Hartree energ DENC = -20071.30579002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.24267457 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2960.13446564 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.27173393 eV energy without entropy = -427.28332976 energy(sigma->0) = -427.27559921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4451677E+02 (-0.1475696E+02) number of electron 183.9999927 magnetization augmentation part 6.2243564 magnetization Broyden mixing: rms(total) = 0.20673E+01 rms(broyden)= 0.20664E+01 rms(prec ) = 0.21044E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1290 1.1290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14535.06429914 -Hartree energ DENC = -20492.95866271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 447.97834609 PAW double counting = 10031.90030570 -9886.25000757 entropy T*S EENTRO = 0.03853803 eigenvalues EBANDS = -2513.76949200 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.75496773 eV energy without entropy = -382.79350576 energy(sigma->0) = -382.76781374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3354326E+01 (-0.1137189E+01) number of electron 183.9999929 magnetization augmentation part 5.9842359 magnetization Broyden mixing: rms(total) = 0.10262E+01 rms(broyden)= 0.10260E+01 rms(prec ) = 0.10514E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2752 1.2752 1.2752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14535.06429914 -Hartree energ DENC = -20623.45931726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 455.41046239 PAW double counting = 14682.20531572 -14537.13090814 entropy T*S EENTRO = 0.05106236 eigenvalues EBANDS = -2386.78326117 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.40064136 eV energy without entropy = -379.45170372 energy(sigma->0) = -379.41766214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1420820E+01 (-0.1901587E+00) number of electron 183.9999928 magnetization augmentation part 6.0573756 magnetization Broyden mixing: rms(total) = 0.42868E+00 rms(broyden)= 0.42863E+00 rms(prec ) = 0.44763E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4724 2.2760 1.0705 1.0705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14535.06429914 -Hartree energ DENC = -20700.58404348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.55091714 PAW double counting = 16923.64821173 -16778.78492206 entropy T*S EENTRO = 0.04339565 eigenvalues EBANDS = -2312.15938490 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.97982118 eV energy without entropy = -378.02321682 energy(sigma->0) = -377.99428639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5175375E+00 (-0.1325721E+00) number of electron 183.9999928 magnetization augmentation part 6.0369517 magnetization Broyden mixing: rms(total) = 0.11436E+00 rms(broyden)= 0.11420E+00 rms(prec ) = 0.13282E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3214 2.3208 1.0571 1.0571 0.8506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14535.06429914 -Hartree energ DENC = -20782.42862260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.54564647 PAW double counting = 18545.51351068 -18400.90056196 entropy T*S EENTRO = 0.03336243 eigenvalues EBANDS = -2233.53162345 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.46228369 eV energy without entropy = -377.49564612 energy(sigma->0) = -377.47340450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7245585E-01 (-0.1000961E-01) number of electron 183.9999928 magnetization augmentation part 6.0292535 magnetization Broyden mixing: rms(total) = 0.10075E+00 rms(broyden)= 0.10069E+00 rms(prec ) = 0.11754E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2843 2.2886 1.1488 0.9957 0.9942 0.9942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14535.06429914 -Hartree energ DENC = -20800.47520933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.05846094 PAW double counting = 18623.96173046 -18479.32680693 entropy T*S EENTRO = 0.05784192 eigenvalues EBANDS = -2215.97184965 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.38982784 eV energy without entropy = -377.44766977 energy(sigma->0) = -377.40910848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.4482605E-02 (-0.1024322E-01) number of electron 183.9999928 magnetization augmentation part 6.0200143 magnetization Broyden mixing: rms(total) = 0.76858E-01 rms(broyden)= 0.76677E-01 rms(prec ) = 0.91203E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2270 2.2080 1.5883 1.0264 1.0264 0.7564 0.7564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14535.06429914 -Hartree energ DENC = -20813.24128265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.28090261 PAW double counting = 18619.04150432 -18474.35806369 entropy T*S EENTRO = 0.02208892 eigenvalues EBANDS = -2203.43649949 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.38534524 eV energy without entropy = -377.40743416 energy(sigma->0) = -377.39270821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2568392E-01 (-0.2842837E-02) number of electron 183.9999928 magnetization augmentation part 6.0193498 magnetization Broyden mixing: rms(total) = 0.84639E-01 rms(broyden)= 0.84566E-01 rms(prec ) = 0.98702E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2313 2.1069 2.1069 1.0759 1.0759 0.7992 0.7272 0.7272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14535.06429914 -Hartree energ DENC = -20825.70101284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.47579470 PAW double counting = 18604.26700344 -18459.54112921 entropy T*S EENTRO = 0.03869475 eigenvalues EBANDS = -2191.20501691 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.35966132 eV energy without entropy = -377.39835607 energy(sigma->0) = -377.37255957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.2933241E-01 (-0.1307907E-01) number of electron 183.9999928 magnetization augmentation part 6.0220777 magnetization Broyden mixing: rms(total) = 0.44478E-01 rms(broyden)= 0.44135E-01 rms(prec ) = 0.55642E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2498 2.3469 2.3469 1.0770 1.0770 0.9301 0.9301 0.6452 0.6452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14535.06429914 -Hartree energ DENC = -20837.68994229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.67290101 PAW double counting = 18591.09385766 -18446.34128818 entropy T*S EENTRO = 0.06282249 eigenvalues EBANDS = -2179.43468435 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.33032891 eV energy without entropy = -377.39315140 energy(sigma->0) = -377.35126974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1315261E-02 (-0.8996859E-02) number of electron 183.9999928 magnetization augmentation part 6.0158169 magnetization Broyden mixing: rms(total) = 0.65199E-01 rms(broyden)= 0.64999E-01 rms(prec ) = 0.75880E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2262 2.4626 2.4626 1.1747 1.1747 0.9916 0.9916 0.7024 0.7024 0.3735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14535.06429914 -Hartree energ DENC = -20850.26793888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.86581905 PAW double counting = 18583.12570627 -18438.34647972 entropy T*S EENTRO = 0.06615861 eigenvalues EBANDS = -2167.07828373 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.32901365 eV energy without entropy = -377.39517226 energy(sigma->0) = -377.35106652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2538277E-02 (-0.4579414E-02) number of electron 183.9999928 magnetization augmentation part 6.0191981 magnetization Broyden mixing: rms(total) = 0.31908E-01 rms(broyden)= 0.31733E-01 rms(prec ) = 0.38630E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1775 2.6560 2.6560 1.1376 1.1376 0.6902 0.6902 0.8875 0.8726 0.5236 0.5236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14535.06429914 -Hartree energ DENC = -20858.41264026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.95923428 PAW double counting = 18568.62245056 -18423.82956460 entropy T*S EENTRO = 0.07234376 eigenvalues EBANDS = -2159.04430385 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.32647537 eV energy without entropy = -377.39881914 energy(sigma->0) = -377.35058996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5948844E-03 (-0.5687210E-03) number of electron 183.9999928 magnetization augmentation part 6.0180762 magnetization Broyden mixing: rms(total) = 0.18847E-01 rms(broyden)= 0.18824E-01 rms(prec ) = 0.25408E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1685 2.7476 2.7476 1.1313 1.1313 0.9713 0.8679 0.7156 0.7156 0.7289 0.7289 0.3678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14535.06429914 -Hartree energ DENC = -20864.42790930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.03684130 PAW double counting = 18562.13707595 -18417.33457106 entropy T*S EENTRO = 0.07305663 eigenvalues EBANDS = -2153.11756851 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.32707026 eV energy without entropy = -377.40012689 energy(sigma->0) = -377.35142247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5109249E-02 (-0.3051188E-03) number of electron 183.9999928 magnetization augmentation part 6.0172556 magnetization Broyden mixing: rms(total) = 0.15344E-01 rms(broyden)= 0.15326E-01 rms(prec ) = 0.20926E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2502 3.2859 2.6900 1.8320 1.1133 1.1133 0.6950 0.6950 0.8390 0.8390 0.7446 0.7446 0.4109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14535.06429914 -Hartree energ DENC = -20870.32363035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.08880560 PAW double counting = 18550.91362393 -18406.10534225 entropy T*S EENTRO = 0.07526958 eigenvalues EBANDS = -2147.28691075 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.33217951 eV energy without entropy = -377.40744908 energy(sigma->0) = -377.35726936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1200547E-01 (-0.4468095E-03) number of electron 183.9999928 magnetization augmentation part 6.0172841 magnetization Broyden mixing: rms(total) = 0.17110E-01 rms(broyden)= 0.17085E-01 rms(prec ) = 0.20057E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2190 3.6513 2.5673 1.7356 1.1594 1.1594 0.9687 0.9687 0.6935 0.6935 0.7326 0.7326 0.4069 0.3768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14535.06429914 -Hartree energ DENC = -20880.03041263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.15721867 PAW double counting = 18537.18543230 -18392.37440083 entropy T*S EENTRO = 0.07568520 eigenvalues EBANDS = -2137.66371243 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.34418497 eV energy without entropy = -377.41987017 energy(sigma->0) = -377.36941337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2220182E-02 (-0.2575769E-03) number of electron 183.9999928 magnetization augmentation part 6.0171338 magnetization Broyden mixing: rms(total) = 0.11640E-01 rms(broyden)= 0.11637E-01 rms(prec ) = 0.13973E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1892 3.8560 2.5279 1.6306 1.3629 1.0667 1.0667 0.6942 0.6942 0.7352 0.7352 0.6479 0.6479 0.5562 0.4272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14535.06429914 -Hartree energ DENC = -20882.36714925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.17903699 PAW double counting = 18536.20475687 -18391.39193450 entropy T*S EENTRO = 0.07624790 eigenvalues EBANDS = -2135.35336791 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.34640515 eV energy without entropy = -377.42265306 energy(sigma->0) = -377.37182112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3611681E-02 (-0.7808067E-04) number of electron 183.9999928 magnetization augmentation part 6.0166605 magnetization Broyden mixing: rms(total) = 0.74729E-02 rms(broyden)= 0.74691E-02 rms(prec ) = 0.96125E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2718 4.5526 2.3170 2.3170 1.2581 0.9464 0.9464 1.0596 1.0596 0.9290 0.7008 0.7008 0.7290 0.7290 0.4160 0.4160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14535.06429914 -Hartree energ DENC = -20884.30698713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.19025007 PAW double counting = 18537.26159911 -18392.44713317 entropy T*S EENTRO = 0.07629529 eigenvalues EBANDS = -2133.43004575 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.35001683 eV energy without entropy = -377.42631213 energy(sigma->0) = -377.37544860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7235508E-02 (-0.6857178E-04) number of electron 183.9999928 magnetization augmentation part 6.0169996 magnetization Broyden mixing: rms(total) = 0.57114E-02 rms(broyden)= 0.57068E-02 rms(prec ) = 0.70142E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2903 5.0463 2.3966 2.2508 1.3464 1.3464 0.6983 0.6983 1.0599 1.0599 0.9408 0.8122 0.8122 0.6656 0.6656 0.4224 0.4224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14535.06429914 -Hartree energ DENC = -20887.95470020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.20502986 PAW double counting = 18538.99947000 -18394.18320124 entropy T*S EENTRO = 0.07659027 eigenvalues EBANDS = -2129.80644578 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.35725234 eV energy without entropy = -377.43384261 energy(sigma->0) = -377.38278243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4099059E-02 (-0.3208670E-04) number of electron 183.9999928 magnetization augmentation part 6.0165397 magnetization Broyden mixing: rms(total) = 0.40468E-02 rms(broyden)= 0.40439E-02 rms(prec ) = 0.50425E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3689 5.7537 2.6962 2.3162 1.6627 1.6627 0.7003 0.7003 1.0830 1.0435 1.0435 0.8583 0.8583 0.6976 0.6976 0.6598 0.4188 0.4188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14535.06429914 -Hartree energ DENC = -20889.52152319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.20969878 PAW double counting = 18538.88261788 -18394.06573370 entropy T*S EENTRO = 0.07645078 eigenvalues EBANDS = -2128.24886669 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.36135140 eV energy without entropy = -377.43780218 energy(sigma->0) = -377.38683499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6212634E-02 (-0.4949248E-04) number of electron 183.9999928 magnetization augmentation part 6.0165068 magnetization Broyden mixing: rms(total) = 0.71424E-02 rms(broyden)= 0.71304E-02 rms(prec ) = 0.80959E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4004 6.3742 3.0262 2.2844 1.6147 1.6147 1.4285 0.6992 0.6992 0.9210 0.9210 0.9232 0.9232 0.7027 0.7027 0.7661 0.7661 0.4204 0.4204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14535.06429914 -Hartree energ DENC = -20891.23961655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.20734845 PAW double counting = 18539.52847730 -18394.71196604 entropy T*S EENTRO = 0.07673738 eigenvalues EBANDS = -2126.53454931 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.36756404 eV energy without entropy = -377.44430141 energy(sigma->0) = -377.39314316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2905094E-02 (-0.1802583E-04) number of electron 183.9999928 magnetization augmentation part 6.0165095 magnetization Broyden mixing: rms(total) = 0.50414E-02 rms(broyden)= 0.50386E-02 rms(prec ) = 0.58226E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3953 6.5837 3.1098 2.2890 1.7546 1.7546 1.3930 0.6992 0.6992 1.0104 1.0104 0.9669 0.9669 0.7412 0.7412 0.6623 0.6623 0.6237 0.4208 0.4208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14535.06429914 -Hartree energ DENC = -20891.87875910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.20411328 PAW double counting = 18539.80691557 -18394.99037913 entropy T*S EENTRO = 0.07684732 eigenvalues EBANDS = -2125.89521182 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.37046913 eV energy without entropy = -377.44731645 energy(sigma->0) = -377.39608490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1261713E-02 (-0.1835195E-04) number of electron 183.9999928 magnetization augmentation part 6.0163893 magnetization Broyden mixing: rms(total) = 0.16890E-02 rms(broyden)= 0.16523E-02 rms(prec ) = 0.19499E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4426 7.0933 3.3968 2.3695 1.7537 1.7537 1.3096 1.2179 1.2179 0.6994 0.6994 0.9489 0.9489 0.8044 0.8044 0.8574 0.7008 0.7008 0.7344 0.4204 0.4204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14535.06429914 -Hartree energ DENC = -20892.08193980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.20172082 PAW double counting = 18539.44922150 -18394.63260139 entropy T*S EENTRO = 0.07662056 eigenvalues EBANDS = -2125.69075727 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.37173084 eV energy without entropy = -377.44835140 energy(sigma->0) = -377.39727103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1481479E-02 (-0.6083130E-05) number of electron 183.9999928 magnetization augmentation part 6.0163320 magnetization Broyden mixing: rms(total) = 0.11737E-02 rms(broyden)= 0.11694E-02 rms(prec ) = 0.13895E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4622 7.4801 3.5148 2.2595 1.8588 1.8588 1.7801 0.6994 0.6994 1.0508 1.0508 1.1141 1.1141 0.7926 0.7926 0.8700 0.8700 0.6883 0.6883 0.6822 0.4204 0.4204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14535.06429914 -Hartree energ DENC = -20892.33614137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.19976063 PAW double counting = 18540.27836268 -18395.46156459 entropy T*S EENTRO = 0.07652018 eigenvalues EBANDS = -2125.43615459 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.37321232 eV energy without entropy = -377.44973250 energy(sigma->0) = -377.39871905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6155348E-03 (-0.1138000E-05) number of electron 183.9999928 magnetization augmentation part 6.0163307 magnetization Broyden mixing: rms(total) = 0.10327E-02 rms(broyden)= 0.10325E-02 rms(prec ) = 0.12185E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5445 8.1013 4.1943 2.2879 2.2879 1.8472 1.8472 1.3256 1.3256 0.6994 0.6994 1.0935 1.0935 0.8095 0.8095 0.8910 0.8910 0.8737 0.6954 0.6954 0.6689 0.4204 0.4204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14535.06429914 -Hartree energ DENC = -20892.45869680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.19916220 PAW double counting = 18540.17831220 -18395.36142358 entropy T*S EENTRO = 0.07652308 eigenvalues EBANDS = -2125.31370970 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.37382786 eV energy without entropy = -377.45035094 energy(sigma->0) = -377.39933555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.8059901E-03 (-0.4625976E-05) number of electron 183.9999928 magnetization augmentation part 6.0163430 magnetization Broyden mixing: rms(total) = 0.56343E-03 rms(broyden)= 0.56183E-03 rms(prec ) = 0.65176E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5653 8.2019 4.8154 2.5198 2.5198 1.8582 1.8582 1.1308 1.1308 0.6994 0.6994 1.1412 1.1412 1.1487 0.7999 0.7999 0.8938 0.8693 0.8693 0.6926 0.6926 0.6781 0.4204 0.4204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14535.06429914 -Hartree energ DENC = -20892.54185216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.19762280 PAW double counting = 18540.25534226 -18395.43855535 entropy T*S EENTRO = 0.07653025 eigenvalues EBANDS = -2125.22972637 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.37463385 eV energy without entropy = -377.45116409 energy(sigma->0) = -377.40014393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2096184E-03 (-0.6543414E-06) number of electron 183.9999928 magnetization augmentation part 6.0162928 magnetization Broyden mixing: rms(total) = 0.51057E-03 rms(broyden)= 0.51033E-03 rms(prec ) = 0.59048E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5889 8.3531 5.0864 2.6306 2.6306 2.0285 2.0285 1.2725 1.2725 0.6994 0.6994 1.1434 1.1434 0.7971 0.7971 0.9304 0.9304 0.9975 0.6934 0.6934 0.9095 0.8632 0.6931 0.4204 0.4204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14535.06429914 -Hartree energ DENC = -20892.53928394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.19720078 PAW double counting = 18540.48048603 -18395.66364605 entropy T*S EENTRO = 0.07652969 eigenvalues EBANDS = -2125.23213472 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.37484346 eV energy without entropy = -377.45137316 energy(sigma->0) = -377.40035336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1349514E-03 (-0.7690478E-06) number of electron 183.9999928 magnetization augmentation part 6.0163237 magnetization Broyden mixing: rms(total) = 0.25692E-03 rms(broyden)= 0.25579E-03 rms(prec ) = 0.28790E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5999 8.4669 5.5408 2.7986 2.6200 2.0482 2.0482 1.3651 1.3651 1.2207 1.0494 1.0494 0.6994 0.6994 1.0692 1.0692 0.7972 0.7972 0.8162 0.8162 0.6939 0.6939 0.7339 0.6996 0.4204 0.4204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14535.06429914 -Hartree energ DENC = -20892.55807410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.19707675 PAW double counting = 18540.36995026 -18395.55300459 entropy T*S EENTRO = 0.07655188 eigenvalues EBANDS = -2125.21348335 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.37497842 eV energy without entropy = -377.45153029 energy(sigma->0) = -377.40049571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5171745E-04 (-0.2025218E-06) number of electron 183.9999928 magnetization augmentation part 6.0163403 magnetization Broyden mixing: rms(total) = 0.18539E-03 rms(broyden)= 0.18485E-03 rms(prec ) = 0.20994E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6054 8.5333 5.6831 2.9135 2.6442 2.2423 2.2423 1.4453 1.4453 0.6994 0.6994 1.0468 1.0468 1.1277 1.0963 1.0963 0.7940 0.7940 0.8368 0.8368 0.6951 0.6951 0.7998 0.7998 0.6859 0.4204 0.4204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14535.06429914 -Hartree energ DENC = -20892.56394001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.19708765 PAW double counting = 18540.27873827 -18395.46184028 entropy T*S EENTRO = 0.07655779 eigenvalues EBANDS = -2125.20763830 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.37503013 eV energy without entropy = -377.45158792 energy(sigma->0) = -377.40054940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.4040737E-04 (-0.1350462E-06) number of electron 183.9999928 magnetization augmentation part 6.0163328 magnetization Broyden mixing: rms(total) = 0.15236E-03 rms(broyden)= 0.15228E-03 rms(prec ) = 0.17151E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6547 8.6639 6.1243 3.5271 2.4773 2.3933 2.0600 2.0600 1.2741 1.2741 1.0982 1.0982 0.6994 0.6994 1.1940 1.0395 1.0395 0.7974 0.7974 0.8596 0.8596 0.6943 0.6943 0.8609 0.8609 0.6884 0.4204 0.4204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14535.06429914 -Hartree energ DENC = -20892.57578598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.19724951 PAW double counting = 18540.19948079 -18395.38261716 entropy T*S EENTRO = 0.07655860 eigenvalues EBANDS = -2125.19596105 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.37507054 eV energy without entropy = -377.45162914 energy(sigma->0) = -377.40059008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2821669E-04 (-0.1306243E-06) number of electron 183.9999928 magnetization augmentation part 6.0163248 magnetization Broyden mixing: rms(total) = 0.12582E-03 rms(broyden)= 0.12521E-03 rms(prec ) = 0.13878E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6605 8.7254 6.3419 3.8345 2.5896 2.3956 2.1311 2.1311 1.3659 1.3659 0.6994 0.6994 1.1068 1.1068 1.3006 0.7964 0.7964 0.6943 0.6943 0.9440 0.9440 0.8196 0.8196 0.9116 0.9116 0.8427 0.6847 0.4204 0.4204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14535.06429914 -Hartree energ DENC = -20892.58824942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.19743816 PAW double counting = 18540.17659057 -18395.35978098 entropy T*S EENTRO = 0.07655062 eigenvalues EBANDS = -2125.18365245 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.37509876 eV energy without entropy = -377.45164938 energy(sigma->0) = -377.40061563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1056733E-04 (-0.5672907E-07) number of electron 183.9999928 magnetization augmentation part 6.0163208 magnetization Broyden mixing: rms(total) = 0.14854E-03 rms(broyden)= 0.14845E-03 rms(prec ) = 0.16313E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6543 8.7477 6.5386 4.0615 2.6545 2.5059 2.1225 2.1225 1.3492 1.3492 1.0943 1.0943 0.6994 0.6994 1.1835 1.0636 1.0636 0.9311 0.9311 0.7980 0.7980 0.6942 0.6942 0.8010 0.8010 0.8234 0.8234 0.6888 0.4204 0.4204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14535.06429914 -Hartree energ DENC = -20892.58897881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.19734245 PAW double counting = 18540.17972440 -18395.36289688 entropy T*S EENTRO = 0.07655267 eigenvalues EBANDS = -2125.18285789 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.37510932 eV energy without entropy = -377.45166199 energy(sigma->0) = -377.40062688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3175566E-05 (-0.2406124E-07) number of electron 183.9999928 magnetization augmentation part 6.0163208 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14535.06429914 -Hartree energ DENC = -20892.58969543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.19731854 PAW double counting = 18540.16441143 -18395.34758012 entropy T*S EENTRO = 0.07655215 eigenvalues EBANDS = -2125.18212382 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.37511250 eV energy without entropy = -377.45166465 energy(sigma->0) = -377.40062988 -------------------------------------------------------------------------------------------------------- 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 -57.4827 2 -57.3665 3 -57.9292 4 -57.6339 5 -57.6722 6 -58.0346 7 -92.9881 8 -93.3914 9 -93.0870 10 -93.4671 11 -92.8827 12 -93.2532 13 -93.6535 14 -93.2845 15 -92.8022 16 -93.2092 17 -79.3134 18 -79.6481 19 -80.3830 20 -80.1452 21 -79.2875 22 -79.9799 23 -80.4465 24 -80.2384 25 -72.2174 26 -72.2456 27 -72.6986 28 -72.2063 29 -72.4425 30 -72.3299 31 -41.6734 32 -41.5636 33 -43.4152 34 -41.1884 35 -41.1507 36 -41.2451 37 -41.7303 38 -41.7520 39 -41.6826 40 -44.5830 41 -44.5702 42 -40.1580 43 -40.1319 44 -39.7767 45 -40.5171 46 -39.6948 47 -40.0204 48 -43.0398 49 -42.8852 50 -40.7774 51 -42.5973 52 -41.8755 53 -41.8627 54 -42.9480 55 -41.4508 56 -40.7940 57 -40.5402 58 -41.7753 59 -41.7798 60 -41.6878 61 -44.8030 62 -44.9001 63 -39.7699 64 -39.9195 65 -39.8570 66 -39.5525 67 -40.2285 68 -40.0358 69 -43.3516 70 -43.7663 71 -43.0626 72 -42.8078 E-fermi : -5.3437 XC(G=0): -1.0337 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0356 2.00000 2 -24.9197 2.00000 3 -24.5349 2.00000 4 -24.3521 2.00000 5 -24.1871 2.00000 6 -24.0013 2.00000 7 -23.4902 2.00000 8 -23.1955 2.00000 9 -20.7192 2.00000 10 -20.6020 2.00000 11 -20.4580 2.00000 12 -20.1729 2.00000 13 -19.8328 2.00000 14 -18.9377 2.00000 15 -17.4681 2.00000 16 -17.1874 2.00000 17 -16.8577 2.00000 18 -16.6715 2.00000 19 -16.2527 2.00000 20 -15.9427 2.00000 21 -13.7303 2.00000 22 -13.5959 2.00000 23 -13.4705 2.00000 24 -13.2832 2.00000 25 -12.9263 2.00000 26 -12.8418 2.00000 27 -12.4975 2.00000 28 -12.4605 2.00000 29 -12.2550 2.00000 30 -12.1791 2.00000 31 -11.9258 2.00000 32 -11.5415 2.00000 33 -11.3856 2.00000 34 -11.3182 2.00000 35 -11.3055 2.00000 36 -10.7006 2.00000 37 -10.6065 2.00000 38 -10.4532 2.00000 39 -10.1663 2.00000 40 -10.0519 2.00000 41 -9.9598 2.00000 42 -9.9240 2.00000 43 -9.8564 2.00000 44 -9.8466 2.00000 45 -9.7645 2.00000 46 -9.5995 2.00000 47 -9.5800 2.00000 48 -9.5546 2.00000 49 -9.4512 2.00000 50 -9.3456 2.00000 51 -9.2800 2.00000 52 -9.2038 2.00000 53 -9.1463 2.00000 54 -8.9966 2.00000 55 -8.9401 2.00000 56 -8.8922 2.00000 57 -8.7291 2.00000 58 -8.6802 2.00000 59 -8.6331 2.00000 60 -8.5257 2.00000 61 -8.3782 2.00000 62 -8.3051 2.00000 63 -8.2602 2.00000 64 -8.2074 2.00000 65 -8.0649 2.00000 66 -7.9511 2.00000 67 -7.9007 2.00000 68 -7.8657 2.00000 69 -7.8019 2.00000 70 -7.7150 2.00000 71 -7.5529 2.00000 72 -7.4226 2.00000 73 -7.3067 2.00000 74 -7.2335 2.00000 75 -7.1617 2.00000 76 -7.0291 2.00000 77 -6.9905 2.00000 78 -6.9280 2.00000 79 -6.8129 2.00000 80 -6.7714 2.00000 81 -6.6956 2.00000 82 -6.6103 2.00000 83 -6.4898 2.00000 84 -6.2793 2.00000 85 -6.1868 2.00000 86 -5.9426 2.00019 87 -5.6602 2.04776 88 -5.5891 2.07091 89 -5.5528 2.05846 90 -5.5343 2.03900 91 -5.4916 1.94569 92 -5.4633 1.83799 93 -1.3602 -0.00000 94 -0.7767 -0.00000 95 -0.7331 -0.00000 96 -0.5167 -0.00000 97 -0.4001 -0.00000 98 -0.3003 -0.00000 99 -0.2081 -0.00000 100 -0.0588 -0.00000 101 -0.0320 -0.00000 102 0.1001 0.00000 103 0.1896 0.00000 104 0.2196 0.00000 105 0.2836 0.00000 106 0.3117 0.00000 107 0.3762 0.00000 108 0.3867 0.00000 109 0.4493 0.00000 110 0.4743 0.00000 111 0.5434 0.00000 112 0.5769 0.00000 113 0.6513 0.00000 114 0.6765 0.00000 115 0.6950 0.00000 116 0.7305 0.00000 117 0.7510 0.00000 118 0.7770 0.00000 119 0.8108 0.00000 120 0.8260 0.00000 121 0.8523 0.00000 122 0.9005 0.00000 123 0.9017 0.00000 124 0.9231 0.00000 125 0.9825 0.00000 126 1.0063 0.00000 127 1.0497 0.00000 128 1.0678 0.00000 129 1.0923 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 10.174 13.529 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.529 17.989 0.001 0.004 -0.001 -0.005 -0.014 0.004 0.001 0.001 -4.311 0.002 -0.003 8.434 -0.003 0.006 0.003 0.004 0.002 -4.308 0.001 -0.003 8.429 -0.002 -0.001 -0.001 -0.003 0.001 -4.304 0.006 -0.002 8.422 -0.004 -0.005 8.434 -0.003 0.006 -18.638 0.005 -0.011 -0.010 -0.014 -0.003 8.429 -0.002 0.005 -18.629 0.003 0.003 0.004 0.006 -0.002 8.422 -0.011 0.003 -18.615 total augmentation occupancy for first ion, spin component: 1 7.343 -3.125 0.084 0.189 -0.027 0.012 0.030 -0.004 -3.125 1.358 -0.063 -0.152 0.026 -0.007 -0.017 0.003 0.084 -0.063 1.596 -0.002 -0.009 0.138 -0.003 0.006 0.189 -0.152 -0.002 1.592 0.007 -0.003 0.132 -0.001 -0.027 0.026 -0.009 0.007 1.624 0.006 -0.001 0.127 0.012 -0.007 0.138 -0.003 0.006 0.012 -0.001 0.001 0.030 -0.017 -0.003 0.132 -0.001 -0.001 0.011 -0.000 -0.004 0.003 0.006 -0.001 0.127 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 4593.12656 4205.40380 5736.52153 547.32371 -501.83860 1155.90310 Hartree 6596.52983 6328.24764 7967.80923 521.65672 -442.97598 1164.96332 E(xc) -721.16207 -721.85460 -721.71938 0.02651 -0.48642 -0.18044 Local -13172.13436-12528.60672-15678.57240 -1075.02513 926.90880 -2325.59740 n-local -58.56990 -56.22718 -55.94212 -3.28706 3.75034 -3.17167 augment 10.04222 10.11835 9.34913 -0.02274 1.08940 0.00962 Kinetic 2733.13009 2734.70194 2710.02764 15.32011 15.78223 5.31892 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.2748914 -15.4540412 -19.7636252 5.9921256 2.2297691 -2.7545527 in kB -1.1170543 -2.7511238 -3.5183147 1.0667164 0.3969428 -0.4903647 external PRESSURE = -2.4621643 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 ----------------------------------------------------------------------------------------------- 0.101E+03 -.350E+02 -.106E+03 -.100E+03 0.338E+02 0.102E+03 -.775E+00 0.104E+01 0.331E+01 0.110E-03 -.180E-04 0.683E-04 0.608E+02 0.185E+03 0.239E+02 -.604E+02 -.182E+03 -.235E+02 -.368E+00 -.333E+01 -.340E+00 0.167E-03 0.847E-05 0.471E-04 0.156E+03 0.115E+03 0.264E+02 -.154E+03 -.113E+03 -.261E+02 -.186E+01 -.243E+01 -.289E+00 -.517E-05 -.164E-04 0.719E-05 -.163E+03 -.335E+02 -.865E+02 0.163E+03 0.350E+02 0.845E+02 0.165E+01 -.848E+00 0.245E+01 -.143E-03 -.131E-04 -.416E-04 0.777E+02 -.645E+02 -.143E+03 -.743E+02 0.672E+02 0.142E+03 -.583E+01 -.440E+01 -.210E+01 -.383E-06 0.157E-03 -.186E-03 0.538E+02 -.148E+03 -.598E+02 -.519E+02 0.146E+03 0.587E+02 -.186E+01 0.165E+01 0.103E+01 -.355E-04 -.103E-03 0.373E-04 0.872E+02 0.543E+02 -.260E+01 -.898E+02 -.561E+02 0.137E+01 0.269E+01 0.171E+01 0.926E+00 0.236E-03 0.770E-05 0.855E-04 0.117E+03 0.262E+02 -.138E+02 -.117E+03 -.287E+02 0.161E+02 0.107E+00 0.243E+01 -.202E+01 0.155E-04 -.118E-04 0.318E-04 -.297E+01 -.159E+03 0.180E+01 0.322E+01 0.161E+03 -.438E+01 -.162E+01 -.203E+01 0.272E+01 0.338E-03 -.382E-03 0.147E-03 -.883E+02 0.929E+02 0.829E+02 0.881E+02 -.942E+02 -.823E+02 0.113E+01 0.354E+01 0.537E+00 -.462E-03 0.360E-04 0.251E-03 0.822E+01 0.162E+03 -.895E+02 -.912E+01 -.164E+03 0.897E+02 0.424E+00 0.170E+01 -.251E+00 0.185E-03 0.292E-03 -.593E-03 -.702E+02 -.460E+02 -.247E+02 0.703E+02 0.513E+02 0.290E+02 -.200E+01 -.589E+01 -.591E+01 -.126E-03 0.799E-04 0.331E-04 -.357E+02 -.946E+02 -.470E+02 0.351E+02 0.942E+02 0.495E+02 0.711E+00 0.515E+00 -.253E+01 -.789E-04 -.128E-03 0.591E-05 -.199E+03 0.108E+03 0.541E+02 0.202E+03 -.110E+03 -.559E+02 -.302E+01 0.138E+01 0.107E+01 -.895E-04 0.143E-03 -.344E-03 0.464E+02 0.990E+02 0.847E+02 -.485E+02 -.992E+02 -.870E+02 0.130E+01 0.441E+00 0.123E+01 -.400E-05 0.255E-04 -.895E-04 0.772E+02 0.109E+03 -.102E+03 -.786E+02 -.109E+03 0.104E+03 0.283E+01 0.504E+00 -.628E+00 -.629E-03 -.110E-03 -.977E-03 -.719E+02 -.400E+02 0.271E+03 0.106E+03 0.303E+02 -.283E+03 -.336E+02 0.978E+01 0.119E+02 0.245E-03 -.615E-04 0.118E-03 0.925E+02 -.655E+02 -.111E+03 -.995E+02 0.638E+02 0.129E+03 0.673E+01 0.186E+01 -.172E+02 0.576E-03 -.130E-03 0.114E-03 0.686E+02 -.122E+03 0.245E+03 -.343E+02 0.115E+03 -.244E+03 -.345E+02 0.692E+01 -.922E+00 0.134E-03 -.103E-03 -.375E-05 0.242E+03 -.226E+03 -.618E+02 -.227E+03 0.258E+03 0.558E+02 -.160E+02 -.326E+02 0.609E+01 0.490E-04 -.243E-04 0.119E-03 0.429E+02 0.504E+00 0.252E+03 -.702E+02 -.220E+02 -.260E+03 0.290E+02 0.225E+02 0.912E+01 -.117E-03 0.359E-04 0.470E-04 -.222E+03 0.564E+02 -.464E+02 0.226E+03 -.553E+02 0.571E+02 -.341E+01 -.908E+00 -.107E+02 -.143E-03 0.468E-03 -.335E-03 -.771E+02 -.108E+03 0.257E+03 0.653E+02 0.743E+02 -.262E+03 0.119E+02 0.335E+02 0.497E+01 -.431E-04 -.132E-03 -.505E-05 -.306E+03 -.183E+03 -.139E+02 0.332E+03 0.170E+03 -.118E+02 -.266E+02 0.126E+02 0.250E+02 -.190E-03 -.173E-03 0.440E-04 -.193E+02 0.695E+02 -.400E+02 0.196E+02 -.699E+02 0.436E+02 -.686E-01 -.124E+00 -.388E+01 0.113E-03 0.160E-03 -.690E-04 0.926E+02 0.440E+02 -.208E+03 -.917E+02 -.605E+02 0.214E+03 -.223E+00 0.166E+02 -.538E+01 0.154E-03 0.176E-03 -.449E-03 -.548E+02 -.154E+03 0.144E+03 0.493E+02 0.158E+03 -.170E+03 0.112E+02 -.714E+01 0.275E+02 -.180E-03 -.561E-03 0.456E-03 -.425E+02 0.121E+03 0.474E+01 0.424E+02 -.122E+03 -.445E+01 0.165E+00 0.826E+00 0.562E+00 -.150E-03 -.358E-04 -.769E-03 -.721E+02 0.843E+02 -.199E+03 0.595E+02 -.885E+02 0.198E+03 0.943E+01 0.466E+01 -.105E+01 0.213E-03 0.161E-03 -.338E-03 -.682E+02 0.184E+03 0.105E+03 0.529E+02 -.187E+03 -.112E+03 0.158E+02 0.199E+01 0.807E+01 -.932E-04 0.930E-04 -.820E-04 0.447E+02 0.277E+02 -.724E+02 -.464E+02 -.304E+02 0.767E+02 0.161E+01 0.273E+01 -.421E+01 0.149E-04 0.401E-05 0.205E-04 0.895E+01 -.750E+02 -.415E+02 -.778E+01 0.798E+02 0.433E+02 -.126E+01 -.485E+01 -.171E+01 0.259E-04 -.537E-05 0.212E-04 0.432E+02 -.556E+02 0.770E+02 -.489E+02 0.598E+02 -.807E+02 0.572E+01 -.425E+01 0.384E+01 0.351E-04 -.107E-04 0.657E-05 0.277E+02 0.648E+02 -.493E+02 -.285E+02 -.673E+02 0.543E+02 0.768E+00 0.249E+01 -.478E+01 0.428E-04 0.596E-05 0.338E-05 -.349E+02 0.620E+02 0.328E+02 0.395E+02 -.639E+02 -.348E+02 -.462E+01 0.202E+01 0.192E+01 0.401E-04 0.813E-05 0.220E-04 0.507E+02 0.583E+02 0.413E+02 -.546E+02 -.599E+02 -.447E+02 0.389E+01 0.161E+01 0.331E+01 0.301E-04 -.710E-05 0.322E-05 0.726E+02 0.131E+02 0.471E+02 -.764E+02 -.125E+02 -.508E+02 0.385E+01 -.716E+00 0.364E+01 0.898E-05 -.833E-05 0.713E-05 0.578E+02 0.398E+02 -.477E+02 -.601E+02 -.414E+02 0.521E+02 0.230E+01 0.164E+01 -.449E+01 0.184E-06 0.308E-05 0.317E-05 0.457E+01 0.685E+02 0.275E+02 -.147E+01 -.725E+02 -.292E+02 -.316E+01 0.402E+01 0.172E+01 -.618E-05 0.589E-05 0.463E-06 0.667E+02 -.592E+02 0.911E+02 -.710E+02 0.627E+02 -.961E+02 0.458E+01 -.374E+01 0.533E+01 0.169E-04 -.123E-04 -.105E-04 0.114E+03 0.850E+00 -.440E+02 -.121E+03 -.269E+01 0.471E+02 0.731E+01 0.185E+01 -.318E+01 0.129E-04 -.140E-06 0.208E-04 0.237E+01 -.346E+02 0.518E+02 -.165E+01 0.357E+02 -.554E+02 -.122E+01 -.915E+00 0.305E+01 -.494E-05 -.633E-04 0.743E-04 0.968E+01 -.634E+02 -.325E+02 -.969E+01 0.661E+02 0.347E+02 0.544E-01 -.249E+01 -.196E+01 0.418E-04 -.709E-04 -.248E-04 -.165E+02 0.258E+02 -.102E+02 0.175E+02 -.262E+02 0.109E+02 -.163E+01 0.109E+01 -.164E+01 -.104E-03 0.448E-04 -.370E-04 -.110E+02 0.304E+02 0.509E+02 0.113E+02 -.319E+02 -.541E+02 -.684E+00 0.122E+01 0.290E+01 -.423E-04 0.301E-04 0.568E-04 0.263E+02 0.606E+02 -.288E+01 -.282E+02 -.627E+02 0.176E+01 0.189E+01 0.201E+01 0.131E+01 0.593E-04 0.650E-04 -.433E-04 -.182E+02 0.419E+02 -.312E+02 0.207E+02 -.432E+02 0.324E+02 -.253E+01 0.142E+01 -.111E+01 -.360E-04 0.601E-04 -.100E-03 0.859E+02 -.209E+02 -.249E+02 -.932E+02 0.235E+02 0.235E+02 0.681E+01 -.249E+01 0.138E+01 -.213E-04 0.370E-04 -.630E-04 -.189E+02 -.460E+02 -.764E+02 0.220E+02 0.501E+02 0.807E+02 -.324E+01 -.438E+01 -.439E+01 0.402E-04 0.599E-04 -.278E-04 -.357E+02 -.154E+02 0.213E+02 0.336E+02 0.161E+02 -.215E+02 -.167E+01 -.275E-01 0.907E-01 0.676E-05 -.185E-04 0.156E-04 -.877E+00 -.607E+02 -.515E+02 0.768E+00 0.630E+02 0.562E+02 0.745E+00 -.233E+01 -.553E+01 -.552E-04 -.542E-04 0.115E-03 -.204E+02 -.119E+02 -.842E+02 0.196E+02 0.120E+02 0.891E+02 0.149E+01 0.204E+00 -.500E+01 -.389E-04 0.103E-04 -.306E-04 -.974E+02 0.145E+02 -.524E+01 0.103E+03 -.158E+02 0.451E+01 -.523E+01 0.164E+01 0.828E+00 -.391E-04 0.149E-04 -.148E-04 -.410E+02 -.461E+02 0.840E+02 0.434E+02 0.498E+02 -.867E+02 -.343E+01 -.472E+01 0.364E+01 -.119E-05 0.121E-04 -.158E-04 0.149E+02 -.121E+02 -.821E+02 -.152E+02 0.121E+02 0.866E+02 0.801E+00 0.181E+00 -.519E+01 -.157E-04 0.603E-04 -.894E-04 0.292E+02 0.287E+02 -.163E+02 -.310E+02 -.291E+02 0.169E+02 0.110E+00 0.315E+01 0.862E+00 -.248E-04 0.127E-03 -.426E-04 0.515E+02 -.436E+02 -.190E+01 -.526E+02 0.438E+02 0.161E+01 0.251E+01 -.227E+01 0.185E+01 0.228E-04 -.306E-04 0.879E-05 0.121E+02 -.813E+02 0.148E+02 -.123E+02 0.861E+02 -.170E+02 0.258E+00 -.486E+01 0.217E+01 -.940E-05 -.382E-04 0.126E-04 0.467E+01 -.362E+02 -.725E+02 -.443E+01 0.368E+02 0.777E+02 -.172E+00 -.577E+00 -.530E+01 -.793E-05 -.220E-04 0.187E-04 0.630E+02 -.144E+02 0.646E+00 -.677E+02 0.120E+02 -.175E+01 0.479E+01 0.227E+01 0.108E+01 -.124E-04 -.325E-04 0.517E-05 -.348E+02 -.864E+02 0.895E+02 0.369E+02 0.927E+02 -.948E+02 -.204E+01 -.619E+01 0.528E+01 -.669E-05 -.301E-04 -.138E-04 -.364E+02 -.892E+02 -.756E+02 0.366E+02 0.960E+02 0.826E+02 -.218E+00 -.605E+01 -.641E+01 -.238E-04 -.130E-04 0.323E-04 -.453E+02 0.141E+02 0.523E+02 0.458E+02 -.142E+02 -.547E+02 -.618E+00 0.833E-01 0.286E+01 -.813E-05 0.182E-04 -.300E-04 -.721E+02 0.267E+02 -.185E+02 0.746E+02 -.277E+02 0.202E+02 -.250E+01 0.753E+00 -.172E+01 0.532E-04 0.221E-04 -.900E-04 0.367E+02 0.436E+02 0.165E+00 -.393E+02 -.449E+02 0.837E+00 0.266E+01 0.125E+01 -.912E+00 -.228E-04 0.140E-04 -.434E-04 0.609E+01 0.682E-01 0.519E+02 -.659E+01 0.150E+01 -.541E+02 0.564E+00 -.172E+01 0.236E+01 -.208E-04 0.398E-05 -.256E-05 0.355E+02 -.331E+01 -.293E+02 -.380E+02 0.549E+01 0.296E+02 0.237E+01 -.208E+01 -.539E+00 -.152E-03 0.701E-04 -.110E-03 0.159E+02 0.575E+02 -.257E+02 -.168E+02 -.601E+02 0.260E+02 0.908E+00 0.285E+01 -.495E+00 -.912E-04 -.877E-04 -.100E-03 -.218E+02 -.578E+02 -.588E+02 0.226E+02 0.661E+02 0.614E+02 -.597E+00 -.745E+01 -.210E+01 0.480E-04 0.528E-03 0.105E-03 -.762E+02 0.619E+02 -.501E+02 0.846E+02 -.685E+02 0.530E+02 -.641E+01 0.518E+01 -.230E+01 0.410E-03 -.304E-03 0.107E-03 -.719E+02 0.104E+02 0.633E+02 0.774E+02 -.872E+01 -.680E+02 -.534E+01 -.165E+01 0.459E+01 -.642E-04 0.570E-05 0.376E-04 -.343E+02 0.822E+02 -.305E+02 0.359E+02 -.865E+02 0.337E+02 -.179E+01 0.501E+01 -.387E+01 -.346E-04 0.750E-04 -.578E-04 ----------------------------------------------------------------------------------------------- 0.292E+02 -.474E+02 -.404E+02 0.128E-12 0.142E-12 0.114E-12 -.292E+02 0.474E+02 0.404E+02 0.110E-03 0.314E-03 -.292E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.47405 10.54617 4.87703 0.118268 -0.124433 0.021565 8.01927 7.91877 4.18555 0.028506 -0.099460 0.046159 4.12708 9.09787 3.41812 -0.022310 -0.035172 -0.031250 19.61419 12.86730 7.27514 0.810020 0.587226 0.415988 17.09145 11.76210 7.98280 -2.525055 -1.680653 -2.742711 17.85697 15.53820 7.28549 0.083148 -0.119783 -0.053200 8.07397 9.78102 4.27859 0.038847 -0.041677 -0.305011 5.07928 10.68652 3.67089 -0.080202 -0.053761 0.210904 10.79748 10.79744 5.42618 -1.375602 -0.513077 0.131128 13.18371 9.35372 5.06549 0.962337 2.270162 1.098954 11.23004 8.41402 7.31666 -0.480413 -0.256081 -0.043621 18.46747 11.61042 6.77454 -1.895225 -0.501443 -1.579702 19.31887 14.56289 6.58676 0.126599 0.163975 -0.019512 19.08961 8.45384 6.54714 0.395568 -0.161618 -0.738522 17.14654 6.41553 5.48490 -0.788628 0.242563 -1.113379 16.91541 7.33414 8.34349 1.427478 -0.311120 1.190751 8.43682 10.33945 2.75881 0.076632 0.072683 0.104995 9.24839 10.24091 5.34033 -0.251056 0.104534 0.092940 5.78273 11.25341 2.26968 -0.267447 0.275379 -0.519761 4.01391 11.86229 4.14634 -0.466249 0.278373 0.117265 17.83516 11.75404 5.14993 1.651423 0.943124 0.928962 18.88662 10.02439 6.94064 0.545121 0.184326 0.026942 19.14934 14.30430 4.93862 0.106984 0.014972 0.195444 20.73047 15.42383 6.80925 -0.123825 -0.390431 -0.729077 11.74185 9.46743 6.02058 0.136321 -0.527745 -0.276148 10.35066 9.17345 8.59273 0.678139 0.077962 0.186769 13.10449 11.29249 4.58805 5.684031 -2.441382 1.147416 17.71530 7.40657 6.77756 0.113270 0.554334 0.849984 18.08820 7.72382 9.64637 -3.234083 0.449747 -2.002064 18.10154 5.15112 4.83487 0.489831 -1.006671 0.792755 6.12952 9.97211 5.75242 -0.037525 0.055219 0.090824 6.73575 11.56088 5.22595 -0.093640 -0.018268 0.014524 7.73145 10.85325 2.31648 -0.026827 -0.049906 0.058850 7.85557 7.42941 5.15212 -0.063617 0.015722 0.188258 8.96358 7.51522 3.79137 0.027212 0.068361 -0.087636 7.21400 7.59902 3.50856 -0.013513 -0.025351 -0.062486 3.33350 9.25467 2.66895 0.018718 -0.088649 0.019114 3.64922 8.77004 4.35872 0.051868 0.016146 -0.100127 4.77717 8.28147 3.06772 -0.053418 0.007634 -0.006577 5.19639 11.70715 1.62601 0.330770 -0.252897 0.355170 3.15148 11.61206 4.52084 0.230220 0.014717 -0.112054 11.28277 11.18292 4.10093 -0.499006 0.175027 -0.471644 10.79761 11.95074 6.34910 0.045250 0.169073 0.251221 14.22481 8.67799 6.06784 -0.625415 0.701466 -0.919264 13.44381 8.76071 3.74202 -0.410866 -0.341644 -0.284172 10.30227 7.42023 6.69327 0.017155 -0.085791 0.191611 12.45421 7.74582 7.84908 -0.021769 0.079054 0.033048 9.42519 9.52402 8.39488 -0.404082 0.070588 -0.117754 10.82898 9.82698 9.22149 -0.072937 -0.222159 -0.161683 14.61019 11.16296 4.66398 -3.773556 0.732415 -0.042621 12.95681 11.67345 5.57678 0.636946 -0.007073 -0.815664 19.31653 12.82696 8.34630 0.738512 0.298202 -0.183806 20.64447 12.55959 7.11265 0.581246 0.273839 0.102961 18.36567 12.45998 4.63320 -1.028001 -1.037444 1.003984 16.94860 11.73027 9.08645 0.479001 0.141277 -0.721148 17.04778 10.53931 7.55306 -1.767647 2.735749 1.519558 16.27287 12.47535 7.40646 1.425765 -2.009303 1.563757 17.82019 16.54433 6.83239 0.086069 -0.054249 0.053787 17.91051 15.65620 8.38188 0.069624 0.001056 -0.101094 16.88711 15.06621 7.06284 0.093337 -0.104810 -0.027511 19.38670 15.03441 4.34970 0.015852 0.122433 -0.102844 20.72723 16.07278 7.50656 0.052707 0.678114 0.618232 19.40965 8.37030 5.06087 -0.053266 -0.086137 0.413020 20.27162 8.06719 7.35913 0.013738 -0.251391 0.021670 15.87012 5.81155 5.97183 0.054440 -0.029392 0.089621 16.87369 7.29480 4.28583 0.060426 -0.156496 0.246244 15.82050 8.30400 8.57015 -0.114184 0.108031 -0.185317 16.46641 5.91481 8.56913 -0.016480 0.265932 -0.107604 18.17816 8.67712 9.91437 0.261450 0.856922 0.420314 18.81802 7.14670 9.90069 1.996340 -1.432600 0.667697 18.86198 5.38857 4.20547 0.099003 0.038656 -0.103583 18.39735 4.36703 5.45712 -0.272327 0.673071 -0.613835 ----------------------------------------------------------------------------------- total drift: -0.007444 -0.003634 0.018960 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -377.3751125004 eV energy without entropy= -377.4516646524 energy(sigma->0) = -377.40062988 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.501 0.013 2.187 2 0.673 1.508 0.017 2.198 3 0.671 1.503 0.017 2.191 4 0.679 1.530 0.014 2.223 5 0.664 1.404 0.013 2.080 6 0.670 1.495 0.017 2.182 7 0.667 0.964 0.336 1.967 8 0.674 0.971 0.329 1.973 9 0.686 0.984 0.281 1.951 10 0.684 0.903 0.183 1.770 11 0.680 0.984 0.235 1.899 12 0.667 0.960 0.341 1.968 13 0.670 0.952 0.315 1.937 14 0.671 0.960 0.277 1.908 15 0.679 0.993 0.249 1.922 16 0.678 0.952 0.214 1.844 17 1.242 2.950 0.010 4.203 18 1.237 2.974 0.005 4.216 19 1.242 2.947 0.010 4.200 20 1.243 2.950 0.010 4.203 21 1.250 2.882 0.009 4.141 22 1.234 2.987 0.004 4.226 23 1.243 2.950 0.010 4.203 24 1.246 2.953 0.011 4.210 25 0.979 2.201 0.007 3.187 26 0.964 2.233 0.014 3.212 27 1.065 1.887 0.012 2.963 28 0.975 2.202 0.006 3.183 29 0.960 2.259 0.015 3.233 30 0.968 2.220 0.014 3.202 31 0.160 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.149 0.006 0.000 0.155 34 0.163 0.002 0.000 0.165 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.165 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.151 0.005 0.000 0.157 41 0.154 0.006 0.000 0.160 42 0.151 0.001 0.000 0.152 43 0.154 0.001 0.000 0.154 44 0.140 0.000 0.000 0.140 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.151 0.001 0.000 0.151 48 0.163 0.004 0.000 0.167 49 0.159 0.004 0.000 0.163 50 0.105 0.001 0.000 0.105 51 0.154 0.003 0.000 0.157 52 0.157 0.002 0.000 0.159 53 0.161 0.002 0.000 0.164 54 0.139 0.005 0.000 0.144 55 0.156 0.002 0.000 0.158 56 0.134 0.001 0.000 0.135 57 0.139 0.001 0.000 0.141 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 0.163 61 0.155 0.006 0.000 0.161 62 0.160 0.006 0.000 0.167 63 0.149 0.001 0.000 0.150 64 0.153 0.001 0.000 0.154 65 0.152 0.001 0.000 0.152 66 0.150 0.001 0.000 0.150 67 0.152 0.001 0.000 0.152 68 0.150 0.001 0.000 0.150 69 0.167 0.004 0.000 0.172 70 0.176 0.005 0.000 0.181 71 0.162 0.004 0.000 0.166 72 0.155 0.004 0.000 0.159 -------------------------------------------------- tot 33.10 55.26 2.99 91.36 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): 715.526 User time (sec): 640.407 System time (sec): 75.120 Elapsed time (sec): 716.188 Maximum memory used (kb): 1304612. Average memory used (kb): N/A Minor page faults: 384194 Major page faults: 0 Voluntary context switches: 12184