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 01:56:41 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 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 0.367 0.571 0.412- 32 1.10 31 1.10 8 1.85 7 1.87 2 0.363 0.459 0.557- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.458 0.499 0.393- 37 1.09 39 1.10 38 1.10 8 1.88 4 0.624 0.622 0.351- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.591 0.527 0.503- 57 1.10 56 1.10 55 1.10 12 1.87 6 0.636 0.727 0.505- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.345 0.544 0.523- 17 1.65 18 1.66 2 1.87 1 1.87 8 0.429 0.581 0.408- 20 1.66 19 1.68 1 1.85 3 1.88 9 0.239 0.547 0.557- 43 1.49 42 1.50 18 1.63 25 1.75 10 0.197 0.461 0.699- 45 1.49 44 1.49 27 1.73 25 1.76 11 0.220 0.401 0.516- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.581 0.560 0.388- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.618 0.710 0.388- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.574 0.434 0.248- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.543 0.300 0.315- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.641 0.331 0.317- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.358 0.601 0.599- 33 0.98 7 1.65 18 0.289 0.543 0.516- 9 1.63 7 1.66 19 0.442 0.617 0.506- 40 0.97 8 1.68 20 0.441 0.634 0.326- 41 0.97 8 1.66 21 0.533 0.600 0.383- 54 0.99 12 1.67 22 0.581 0.495 0.321- 12 1.64 14 1.65 23 0.563 0.725 0.376- 61 0.97 13 1.68 24 0.645 0.760 0.318- 62 0.97 13 1.66 25 0.219 0.469 0.591- 9 1.75 10 1.76 11 1.76 26 0.214 0.422 0.406- 49 1.02 48 1.02 11 1.72 27 0.146 0.500 0.719- 51 1.02 50 1.02 10 1.73 28 0.587 0.356 0.291- 14 1.73 16 1.76 15 1.76 29 0.682 0.377 0.265- 70 1.01 69 1.02 16 1.72 30 0.519 0.257 0.228- 71 1.02 72 1.02 15 1.72 31 0.358 0.535 0.360- 1 1.10 32 0.352 0.619 0.395- 1 1.10 33 0.387 0.619 0.589- 17 0.98 34 0.355 0.421 0.508- 2 1.10 35 0.348 0.445 0.621- 2 1.10 36 0.400 0.458 0.567- 2 1.10 37 0.494 0.508 0.390- 3 1.09 38 0.449 0.475 0.330- 3 1.10 39 0.452 0.464 0.448- 3 1.10 40 0.473 0.630 0.513- 19 0.97 41 0.473 0.633 0.310- 20 0.97 42 0.237 0.591 0.637- 9 1.50 43 0.210 0.575 0.485- 9 1.49 44 0.190 0.388 0.713- 10 1.49 45 0.229 0.490 0.765- 10 1.49 46 0.263 0.365 0.522- 11 1.49 47 0.182 0.357 0.543- 11 1.49 48 0.241 0.437 0.370- 26 1.02 49 0.186 0.446 0.384- 26 1.02 50 0.146 0.549 0.734- 27 1.02 51 0.119 0.486 0.685- 27 1.02 52 0.658 0.604 0.369- 4 1.10 53 0.623 0.622 0.277- 4 1.11 54 0.537 0.649 0.379- 21 0.99 55 0.623 0.500 0.507- 5 1.10 56 0.565 0.492 0.523- 5 1.10 57 0.592 0.568 0.553- 5 1.10 58 0.630 0.780 0.523- 6 1.10 59 0.671 0.716 0.514- 6 1.10 60 0.617 0.697 0.552- 6 1.10 61 0.552 0.771 0.373- 23 0.97 62 0.663 0.795 0.343- 24 0.97 63 0.527 0.432 0.220- 14 1.49 64 0.604 0.450 0.171- 14 1.49 65 0.563 0.249 0.376- 15 1.49 66 0.506 0.338 0.358- 15 1.49 67 0.651 0.337 0.414- 16 1.49 68 0.645 0.259 0.288- 16 1.49 69 0.696 0.418 0.296- 29 1.02 70 0.685 0.380 0.198- 29 1.01 71 0.497 0.280 0.187- 30 1.02 72 0.537 0.221 0.194- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.367475560 0.570984290 0.412281840 0.363293780 0.459257090 0.557397760 0.458483250 0.498976980 0.393192730 0.624264720 0.621905490 0.350674650 0.591277390 0.527116200 0.503377080 0.635578660 0.727158560 0.504714160 0.344520020 0.544436440 0.522697760 0.428773150 0.581102350 0.407938110 0.239176880 0.547164800 0.556854800 0.196955790 0.460864960 0.698617270 0.219924930 0.401445990 0.516000040 0.581324810 0.559834830 0.388371870 0.617773020 0.710215070 0.387520420 0.574321170 0.434445160 0.248335980 0.543163940 0.299936710 0.314903360 0.641384730 0.330855870 0.316706140 0.357543460 0.601180030 0.598649390 0.289321020 0.542618420 0.515693630 0.442108690 0.616521360 0.506157740 0.441188440 0.633614480 0.325658570 0.532870400 0.600311970 0.383266860 0.580754090 0.495291540 0.321183960 0.562850480 0.725412820 0.376038810 0.645190860 0.759599140 0.317575180 0.219412090 0.469134530 0.591126920 0.213833310 0.422455050 0.405504610 0.146497390 0.499814780 0.718904860 0.586815030 0.356275940 0.291435480 0.682369300 0.377176580 0.265383840 0.519406510 0.256888460 0.227866470 0.357826760 0.535288520 0.359842390 0.352257440 0.619358930 0.395084080 0.387411280 0.619461190 0.589011290 0.354669930 0.420589690 0.508109930 0.347600770 0.445347030 0.621138590 0.399658960 0.457940240 0.567389290 0.494369120 0.508293040 0.390323240 0.449295890 0.474952990 0.329523400 0.452310350 0.463632940 0.448207420 0.473009160 0.629945490 0.513253490 0.472717310 0.632734940 0.309938710 0.237350430 0.591438220 0.637179530 0.210160050 0.575340180 0.485290480 0.190281250 0.387723390 0.712919560 0.228520600 0.490028240 0.764709920 0.263197380 0.364821810 0.521879330 0.182322940 0.356820430 0.542691440 0.240859830 0.437295100 0.369669180 0.185893690 0.446055590 0.383501600 0.145749060 0.549435870 0.733722780 0.118513030 0.486078030 0.685272620 0.657679050 0.603706400 0.369248380 0.622529940 0.622397840 0.277044940 0.536687100 0.649486860 0.379105400 0.623317870 0.500296580 0.506756950 0.564843970 0.491882150 0.523108990 0.591955810 0.567759450 0.552888960 0.630313870 0.779937820 0.522825510 0.671163510 0.715736520 0.514001250 0.616600630 0.696591390 0.552465460 0.552042640 0.771037190 0.372927050 0.663103170 0.795260310 0.342568140 0.526690370 0.432344170 0.219553800 0.603584020 0.450402930 0.170883620 0.563159810 0.249194900 0.375983710 0.506369040 0.337967250 0.358112710 0.650696340 0.336971560 0.414163480 0.645265830 0.259455760 0.288475860 0.695818990 0.417810610 0.295762280 0.685442900 0.379978370 0.198103210 0.497037240 0.279936220 0.186940390 0.536792110 0.221204160 0.193942960 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) 0.36747556 0.57098429 0.41228184 0.36329378 0.45925709 0.55739776 0.45848325 0.49897698 0.39319273 0.62426472 0.62190549 0.35067465 0.59127739 0.52711620 0.50337708 0.63557866 0.72715856 0.50471416 0.34452002 0.54443644 0.52269776 0.42877315 0.58110235 0.40793811 0.23917688 0.54716480 0.55685480 0.19695579 0.46086496 0.69861727 0.21992493 0.40144599 0.51600004 0.58132481 0.55983483 0.38837187 0.61777302 0.71021507 0.38752042 0.57432117 0.43444516 0.24833598 0.54316394 0.29993671 0.31490336 0.64138473 0.33085587 0.31670614 0.35754346 0.60118003 0.59864939 0.28932102 0.54261842 0.51569363 0.44210869 0.61652136 0.50615774 0.44118844 0.63361448 0.32565857 0.53287040 0.60031197 0.38326686 0.58075409 0.49529154 0.32118396 0.56285048 0.72541282 0.37603881 0.64519086 0.75959914 0.31757518 0.21941209 0.46913453 0.59112692 0.21383331 0.42245505 0.40550461 0.14649739 0.49981478 0.71890486 0.58681503 0.35627594 0.29143548 0.68236930 0.37717658 0.26538384 0.51940651 0.25688846 0.22786647 0.35782676 0.53528852 0.35984239 0.35225744 0.61935893 0.39508408 0.38741128 0.61946119 0.58901129 0.35466993 0.42058969 0.50810993 0.34760077 0.44534703 0.62113859 0.39965896 0.45794024 0.56738929 0.49436912 0.50829304 0.39032324 0.44929589 0.47495299 0.32952340 0.45231035 0.46363294 0.44820742 0.47300916 0.62994549 0.51325349 0.47271731 0.63273494 0.30993871 0.23735043 0.59143822 0.63717953 0.21016005 0.57534018 0.48529048 0.19028125 0.38772339 0.71291956 0.22852060 0.49002824 0.76470992 0.26319738 0.36482181 0.52187933 0.18232294 0.35682043 0.54269144 0.24085983 0.43729510 0.36966918 0.18589369 0.44605559 0.38350160 0.14574906 0.54943587 0.73372278 0.11851303 0.48607803 0.68527262 0.65767905 0.60370640 0.36924838 0.62252994 0.62239784 0.27704494 0.53668710 0.64948686 0.37910540 0.62331787 0.50029658 0.50675695 0.56484397 0.49188215 0.52310899 0.59195581 0.56775945 0.55288896 0.63031387 0.77993782 0.52282551 0.67116351 0.71573652 0.51400125 0.61660063 0.69659139 0.55246546 0.55204264 0.77103719 0.37292705 0.66310317 0.79526031 0.34256814 0.52669037 0.43234417 0.21955380 0.60358402 0.45040293 0.17088362 0.56315981 0.24919490 0.37598371 0.50636904 0.33796725 0.35811271 0.65069634 0.33697156 0.41416348 0.64526583 0.25945576 0.28847586 0.69581899 0.41781061 0.29576228 0.68544290 0.37997837 0.19810321 0.49703724 0.27993622 0.18694039 0.53679211 0.22120416 0.19394296 position of ions in cartesian coordinates (Angst): 11.02426680 11.41968580 6.18422760 10.89881340 9.18514180 8.36096640 13.75449750 9.97953960 5.89789095 18.72794160 12.43810980 5.26011975 17.73832170 10.54232400 7.55065620 19.06735980 14.54317120 7.57071240 10.33560060 10.88872880 7.84046640 12.86319450 11.62204700 6.11907165 7.17530640 10.94329600 8.35282200 5.90867370 9.21729920 10.47925905 6.59774790 8.02891980 7.74000060 17.43974430 11.19669660 5.82557805 18.53319060 14.20430140 5.81280630 17.22963510 8.68890320 3.72503970 16.29491820 5.99873420 4.72355040 19.24154190 6.61711740 4.75059210 10.72630380 12.02360060 8.97974085 8.67963060 10.85236840 7.73540445 13.26326070 12.33042720 7.59236610 13.23565320 12.67228960 4.88487855 15.98611200 12.00623940 5.74900290 17.42262270 9.90583080 4.81775940 16.88551440 14.50825640 5.64058215 19.35572580 15.19198280 4.76362770 6.58236270 9.38269060 8.86690380 6.41499930 8.44910100 6.08256915 4.39492170 9.99629560 10.78357290 17.60445090 7.12551880 4.37153220 20.47107900 7.54353160 3.98075760 15.58219530 5.13776920 3.41799705 10.73480280 10.70577040 5.39763585 10.56772320 12.38717860 5.92626120 11.62233840 12.38922380 8.83516935 10.64009790 8.41179380 7.62164895 10.42802310 8.90694060 9.31707885 11.98976880 9.15880480 8.51083935 14.83107360 10.16586080 5.85484860 13.47887670 9.49905980 4.94285100 13.56931050 9.27265880 6.72311130 14.19027480 12.59890980 7.69880235 14.18151930 12.65469880 4.64908065 7.12051290 11.82876440 9.55769295 6.30480150 11.50680360 7.27935720 5.70843750 7.75446780 10.69379340 6.85561800 9.80056480 11.47064880 7.89592140 7.29643620 7.82818995 5.46968820 7.13640860 8.14037160 7.22579490 8.74590200 5.54503770 5.57681070 8.92111180 5.75252400 4.37247180 10.98871740 11.00584170 3.55539090 9.72156060 10.27908930 19.73037150 12.07412800 5.53872570 18.67589820 12.44795680 4.15567410 16.10061300 12.98973720 5.68658100 18.69953610 10.00593160 7.60135425 16.94531910 9.83764300 7.84663485 17.75867430 11.35518900 8.29333440 18.90941610 15.59875640 7.84238265 20.13490530 14.31473040 7.71001875 18.49801890 13.93182780 8.28698190 16.56127920 15.42074380 5.59390575 19.89309510 15.90520620 5.13852210 15.80071110 8.64688340 3.29330700 18.10752060 9.00805860 2.56325430 16.89479430 4.98389800 5.63975565 15.19107120 6.75934500 5.37169065 19.52089020 6.73943120 6.21245220 19.35797490 5.18911520 4.32713790 20.87456970 8.35621220 4.43643420 20.56328700 7.59956740 2.97154815 14.91111720 5.59872440 2.80410585 16.10376330 4.42408320 2.90914440 -------------------------------------------------------------------------------------------------------- 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 1508455. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. 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 2385 Maximum index for augmentation-charges 4248 (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 : 306 total energy-change (2. order) : 0.1628011E+04 (-0.4227832E+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 = 16320.57357589 -Hartree energ DENC = -21836.62306287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.26656139 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00770127 eigenvalues EBANDS = -926.06334308 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1628.01138478 eV energy without entropy = 1628.00368351 energy(sigma->0) = 1628.00881769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1324809E+04 (-0.1246386E+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 = 16320.57357589 -Hartree energ DENC = -21836.62306287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.26656139 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.04179548 eigenvalues EBANDS = -2250.82323817 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 303.20199294 eV energy without entropy = 303.24378842 energy(sigma->0) = 303.21592476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6551166E+03 (-0.6489765E+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 = 16320.57357589 -Hartree energ DENC = -21836.62306287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.26656139 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02148827 eigenvalues EBANDS = -2906.00311862 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -351.91460376 eV energy without entropy = -351.93609203 energy(sigma->0) = -351.92176651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.8096649E+02 (-0.8061594E+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 = 16320.57357589 -Hartree energ DENC = -21836.62306287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.26656139 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03354275 eigenvalues EBANDS = -2986.98165896 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.88108962 eV energy without entropy = -432.91463237 energy(sigma->0) = -432.89227053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1917386E+01 (-0.1913631E+01) number of electron 184.0000045 magnetization augmentation part 8.2883323 magnetization Broyden mixing: rms(total) = 0.42592E+01 rms(broyden)= 0.42567E+01 rms(prec ) = 0.44186E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.57357589 -Hartree energ DENC = -21836.62306287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.26656139 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03374161 eigenvalues EBANDS = -2988.89924398 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.79847579 eV energy without entropy = -434.83221739 energy(sigma->0) = -434.80972299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.4577263E+02 (-0.1482853E+02) number of electron 184.0000043 magnetization augmentation part 6.4119834 magnetization Broyden mixing: rms(total) = 0.20790E+01 rms(broyden)= 0.20783E+01 rms(prec ) = 0.21168E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1548 1.1548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.57357589 -Hartree energ DENC = -22261.20103979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.48674264 PAW double counting = 10131.38220079 -9985.88958888 entropy T*S EENTRO = 0.04305520 eigenvalues EBANDS = -2538.66250176 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.02585032 eV energy without entropy = -389.06890552 energy(sigma->0) = -389.04020205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3477982E+01 (-0.1255088E+01) number of electron 184.0000043 magnetization augmentation part 6.1143030 magnetization Broyden mixing: rms(total) = 0.10343E+01 rms(broyden)= 0.10340E+01 rms(prec ) = 0.10590E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2926 1.2926 1.2926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.57357589 -Hartree energ DENC = -22402.41353246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.71988529 PAW double counting = 15067.84274497 -14923.10117998 entropy T*S EENTRO = 0.04561431 eigenvalues EBANDS = -2401.45668149 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.54786788 eV energy without entropy = -385.59348219 energy(sigma->0) = -385.56307265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1431366E+01 (-0.1858181E+00) number of electron 184.0000043 magnetization augmentation part 6.2117744 magnetization Broyden mixing: rms(total) = 0.41794E+00 rms(broyden)= 0.41790E+00 rms(prec ) = 0.43671E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4928 2.3125 1.0830 1.0830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.57357589 -Hartree energ DENC = -22474.53353083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.66338371 PAW double counting = 17278.87550668 -17134.35306180 entropy T*S EENTRO = 0.04637979 eigenvalues EBANDS = -2331.63046112 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.11650209 eV energy without entropy = -384.16288188 energy(sigma->0) = -384.13196202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5472964E+00 (-0.7511642E-01) number of electron 184.0000043 magnetization augmentation part 6.1783444 magnetization Broyden mixing: rms(total) = 0.95276E-01 rms(broyden)= 0.95179E-01 rms(prec ) = 0.11500E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3731 2.3022 1.1902 0.9999 0.9999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.57357589 -Hartree energ DENC = -22559.08207657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.96878063 PAW double counting = 18992.25372882 -18848.05174716 entropy T*S EENTRO = 0.02615263 eigenvalues EBANDS = -2250.49932556 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.56920573 eV energy without entropy = -383.59535835 energy(sigma->0) = -383.57792327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.5441353E-01 (-0.9219165E-02) number of electron 184.0000043 magnetization augmentation part 6.1703234 magnetization Broyden mixing: rms(total) = 0.77435E-01 rms(broyden)= 0.77364E-01 rms(prec ) = 0.93812E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3146 2.2643 1.3255 0.8970 1.0431 1.0431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.57357589 -Hartree energ DENC = -22577.07693846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.37750800 PAW double counting = 19021.10074208 -18876.84789271 entropy T*S EENTRO = 0.04169063 eigenvalues EBANDS = -2232.92518324 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51479220 eV energy without entropy = -383.55648283 energy(sigma->0) = -383.52868908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.2105510E-01 (-0.1657743E-01) number of electron 184.0000043 magnetization augmentation part 6.1692722 magnetization Broyden mixing: rms(total) = 0.92255E-01 rms(broyden)= 0.91953E-01 rms(prec ) = 0.10640E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2074 2.1877 1.6987 1.0651 1.0651 0.6137 0.6137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.57357589 -Hartree energ DENC = -22591.15792146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.61014750 PAW double counting = 19012.19525128 -18867.88551286 entropy T*S EENTRO = 0.04275727 eigenvalues EBANDS = -2219.11374031 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49373710 eV energy without entropy = -383.53649437 energy(sigma->0) = -383.50798952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) : 0.2177669E-01 (-0.1273216E-01) number of electron 184.0000043 magnetization augmentation part 6.1691784 magnetization Broyden mixing: rms(total) = 0.43298E-01 rms(broyden)= 0.42925E-01 rms(prec ) = 0.57373E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2150 2.1971 2.1971 1.0928 1.0928 0.7618 0.7618 0.4014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.57357589 -Hartree energ DENC = -22599.89482633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.76414105 PAW double counting = 19008.70786517 -18864.37135680 entropy T*S EENTRO = 0.04284477 eigenvalues EBANDS = -2210.53590976 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47196041 eV energy without entropy = -383.51480518 energy(sigma->0) = -383.48624200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1154333E-01 (-0.2280147E-02) number of electron 184.0000043 magnetization augmentation part 6.1688158 magnetization Broyden mixing: rms(total) = 0.26011E-01 rms(broyden)= 0.25962E-01 rms(prec ) = 0.39495E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2847 2.6266 2.6266 1.0721 1.0721 1.0893 0.6902 0.6902 0.4103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.57357589 -Hartree energ DENC = -22614.32827467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00663758 PAW double counting = 19004.68049108 -18860.30762836 entropy T*S EENTRO = 0.04239609 eigenvalues EBANDS = -2196.36932028 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46041708 eV energy without entropy = -383.50281317 energy(sigma->0) = -383.47454911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.4207858E-02 (-0.2375057E-02) number of electron 184.0000043 magnetization augmentation part 6.1644661 magnetization Broyden mixing: rms(total) = 0.38150E-01 rms(broyden)= 0.38051E-01 rms(prec ) = 0.46155E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2400 2.9131 2.5650 1.0760 1.0702 1.0702 0.8592 0.8592 0.3735 0.3735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.57357589 -Hartree energ DENC = -22633.51362037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31582994 PAW double counting = 18998.73046420 -18854.32684875 entropy T*S EENTRO = 0.04206793 eigenvalues EBANDS = -2177.51938365 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45620922 eV energy without entropy = -383.49827714 energy(sigma->0) = -383.47023186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.2394949E-02 (-0.1480332E-02) number of electron 184.0000043 magnetization augmentation part 6.1631699 magnetization Broyden mixing: rms(total) = 0.18744E-01 rms(broyden)= 0.18597E-01 rms(prec ) = 0.25142E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2431 3.3449 2.5030 1.1636 1.1636 1.0740 0.8895 0.8895 0.6533 0.4231 0.3261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.57357589 -Hartree energ DENC = -22639.33867065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37831715 PAW double counting = 18986.65473355 -18842.24431975 entropy T*S EENTRO = 0.04249380 eigenvalues EBANDS = -2171.76643976 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45860417 eV energy without entropy = -383.50109797 energy(sigma->0) = -383.47276877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.8031468E-02 (-0.4495889E-03) number of electron 184.0000043 magnetization augmentation part 6.1635507 magnetization Broyden mixing: rms(total) = 0.11047E-01 rms(broyden)= 0.11034E-01 rms(prec ) = 0.16043E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4158 4.3554 2.5180 2.1820 1.1840 1.0724 1.0724 0.9024 0.9024 0.6441 0.4166 0.3241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.57357589 -Hartree energ DENC = -22647.75840675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43942085 PAW double counting = 18966.30576604 -18821.88271056 entropy T*S EENTRO = 0.04265061 eigenvalues EBANDS = -2163.42863732 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46663563 eV energy without entropy = -383.50928624 energy(sigma->0) = -383.48085250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1619997E-01 (-0.6940288E-03) number of electron 184.0000043 magnetization augmentation part 6.1636025 magnetization Broyden mixing: rms(total) = 0.11996E-01 rms(broyden)= 0.11941E-01 rms(prec ) = 0.13720E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4118 4.7878 2.5081 2.3439 1.1721 0.8937 0.8937 1.0301 1.0301 0.7734 0.7734 0.4109 0.3239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.57357589 -Hartree energ DENC = -22658.84606145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50499765 PAW double counting = 18948.39850457 -18803.97259684 entropy T*S EENTRO = 0.04388975 eigenvalues EBANDS = -2152.42685077 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48283561 eV energy without entropy = -383.52672535 energy(sigma->0) = -383.49746552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.5801143E-02 (-0.3238797E-03) number of electron 184.0000043 magnetization augmentation part 6.1633887 magnetization Broyden mixing: rms(total) = 0.63014E-02 rms(broyden)= 0.62827E-02 rms(prec ) = 0.76826E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4041 5.1640 2.5010 2.5010 1.1450 1.0865 1.0865 0.9931 0.9931 0.7419 0.7419 0.5616 0.4138 0.3237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.57357589 -Hartree energ DENC = -22660.90735504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51143387 PAW double counting = 18948.90099409 -18804.47638269 entropy T*S EENTRO = 0.04385991 eigenvalues EBANDS = -2150.37646838 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48863675 eV energy without entropy = -383.53249666 energy(sigma->0) = -383.50325672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5442764E-02 (-0.4969811E-04) number of electron 184.0000043 magnetization augmentation part 6.1629015 magnetization Broyden mixing: rms(total) = 0.51732E-02 rms(broyden)= 0.51649E-02 rms(prec ) = 0.63443E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4965 6.0322 2.8892 2.4961 1.3156 1.3156 1.2699 0.9134 0.9134 0.8642 0.7918 0.7918 0.6214 0.4122 0.3235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.57357589 -Hartree energ DENC = -22662.31040411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51343109 PAW double counting = 18953.70397879 -18809.28001005 entropy T*S EENTRO = 0.04444573 eigenvalues EBANDS = -2148.98080245 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49407951 eV energy without entropy = -383.53852524 energy(sigma->0) = -383.50889476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.8017831E-02 (-0.5806409E-04) number of electron 184.0000043 magnetization augmentation part 6.1627041 magnetization Broyden mixing: rms(total) = 0.30660E-02 rms(broyden)= 0.30574E-02 rms(prec ) = 0.37744E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5391 6.7370 3.0324 2.4290 1.7582 1.1947 1.1947 0.9917 0.9917 0.9377 0.9377 0.7527 0.7527 0.6412 0.4122 0.3235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.57357589 -Hartree energ DENC = -22664.15580573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50842149 PAW double counting = 18960.98404251 -18816.55955193 entropy T*S EENTRO = 0.04487365 eigenvalues EBANDS = -2147.13935882 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50209735 eV energy without entropy = -383.54697099 energy(sigma->0) = -383.51705523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.3635174E-02 (-0.2971035E-04) number of electron 184.0000043 magnetization augmentation part 6.1628138 magnetization Broyden mixing: rms(total) = 0.18543E-02 rms(broyden)= 0.18487E-02 rms(prec ) = 0.24071E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5559 7.0500 3.2606 2.3769 1.9441 1.2313 1.2313 1.1285 1.1285 0.9603 0.9603 0.7347 0.7347 0.7771 0.6404 0.4121 0.3235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.57357589 -Hartree energ DENC = -22664.75502919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50104566 PAW double counting = 18961.62365658 -18817.19750967 entropy T*S EENTRO = 0.04538685 eigenvalues EBANDS = -2146.53856422 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50573252 eV energy without entropy = -383.55111937 energy(sigma->0) = -383.52086147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.2576352E-02 (-0.1265815E-04) number of electron 184.0000043 magnetization augmentation part 6.1626687 magnetization Broyden mixing: rms(total) = 0.13221E-02 rms(broyden)= 0.13192E-02 rms(prec ) = 0.17780E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6462 7.6294 3.8750 2.4494 2.4494 1.3588 1.3588 1.1366 1.1366 0.9960 0.9960 0.7554 0.7554 0.8832 0.8375 0.6318 0.4121 0.3235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.57357589 -Hartree energ DENC = -22665.04376004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49628219 PAW double counting = 18962.59507421 -18818.16885316 entropy T*S EENTRO = 0.04585460 eigenvalues EBANDS = -2146.24818815 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50830887 eV energy without entropy = -383.55416347 energy(sigma->0) = -383.52359374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2149081E-02 (-0.1500716E-04) number of electron 184.0000043 magnetization augmentation part 6.1626702 magnetization Broyden mixing: rms(total) = 0.12558E-02 rms(broyden)= 0.12522E-02 rms(prec ) = 0.16013E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6155 7.8197 4.1492 2.4810 2.4810 1.6385 1.1007 1.1007 1.0576 1.0576 0.9436 0.9436 0.7490 0.7490 0.6851 0.6935 0.6935 0.4121 0.3235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.57357589 -Hartree energ DENC = -22665.34181856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49178499 PAW double counting = 18963.38025871 -18818.95362096 entropy T*S EENTRO = 0.04662822 eigenvalues EBANDS = -2145.94897184 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51045795 eV energy without entropy = -383.55708617 energy(sigma->0) = -383.52600069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.3533424E-03 (-0.8198285E-05) number of electron 184.0000043 magnetization augmentation part 6.1625322 magnetization Broyden mixing: rms(total) = 0.11837E-02 rms(broyden)= 0.11823E-02 rms(prec ) = 0.15073E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5433 7.8311 4.1771 2.4872 2.4872 1.6271 1.1010 1.1010 1.0880 1.0880 0.9234 0.9234 0.7584 0.7584 0.7549 0.6356 0.6356 0.4121 0.3235 0.2089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.57357589 -Hartree energ DENC = -22665.42876670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49173807 PAW double counting = 18963.53473494 -18819.10824346 entropy T*S EENTRO = 0.04697849 eigenvalues EBANDS = -2145.86253413 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51081129 eV energy without entropy = -383.55778979 energy(sigma->0) = -383.52647079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.5432637E-04 (-0.3974666E-06) number of electron 184.0000043 magnetization augmentation part 6.1625392 magnetization Broyden mixing: rms(total) = 0.11434E-02 rms(broyden)= 0.11432E-02 rms(prec ) = 0.14742E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4858 7.8153 4.1679 2.4759 2.4759 1.6128 1.1039 1.1039 1.0843 1.0843 0.9324 0.9324 0.7590 0.7590 0.7782 0.6002 0.3235 0.4121 0.4990 0.4990 0.2970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.57357589 -Hartree energ DENC = -22665.44919890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49168763 PAW double counting = 18963.37068144 -18818.94415484 entropy T*S EENTRO = 0.04705323 eigenvalues EBANDS = -2145.84221566 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51086562 eV energy without entropy = -383.55791885 energy(sigma->0) = -383.52655003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) : 0.2427303E-04 (-0.1007412E-06) number of electron 184.0000043 magnetization augmentation part 6.1625282 magnetization Broyden mixing: rms(total) = 0.11821E-02 rms(broyden)= 0.11821E-02 rms(prec ) = 0.15013E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5315 7.7913 4.1804 1.9511 2.4517 2.4517 1.5942 1.1402 1.1402 1.1252 1.1252 0.9381 0.9381 0.7451 0.7451 0.8606 0.8120 0.6352 0.4121 0.3235 0.4003 0.4003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.57357589 -Hartree energ DENC = -22665.43952948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49167872 PAW double counting = 18963.43405916 -18819.00754668 entropy T*S EENTRO = 0.04700937 eigenvalues EBANDS = -2145.85179392 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51084135 eV energy without entropy = -383.55785072 energy(sigma->0) = -383.52651114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) : 0.1150631E-03 (-0.4307356E-06) number of electron 184.0000043 magnetization augmentation part 6.1624902 magnetization Broyden mixing: rms(total) = 0.12944E-02 rms(broyden)= 0.12937E-02 rms(prec ) = 0.15584E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6908 7.9086 5.5239 4.3046 2.5343 2.5343 1.6526 1.2145 1.2145 1.1208 1.1208 0.9892 0.9892 0.8513 0.8513 0.7509 0.7509 0.3235 0.4121 0.6376 0.5984 0.4567 0.4567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.57357589 -Hartree energ DENC = -22665.37728643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49188234 PAW double counting = 18963.96260538 -18819.53611769 entropy T*S EENTRO = 0.04662595 eigenvalues EBANDS = -2145.91371731 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51072628 eV energy without entropy = -383.55735223 energy(sigma->0) = -383.52626827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.5759757E-04 (-0.9955553E-05) number of electron 184.0000043 magnetization augmentation part 6.1624610 magnetization Broyden mixing: rms(total) = 0.17857E-02 rms(broyden)= 0.17797E-02 rms(prec ) = 0.19726E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6913 7.8969 6.7769 4.3183 2.5365 2.5365 1.5540 1.2390 1.2390 1.0856 1.0856 1.0056 1.0056 0.8332 0.8332 0.7530 0.7530 0.6351 0.3235 0.4121 0.5380 0.5380 0.5009 0.5009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.57357589 -Hartree energ DENC = -22665.14350434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49079022 PAW double counting = 18964.43777947 -18820.01098441 entropy T*S EENTRO = 0.04532970 eigenvalues EBANDS = -2146.14536081 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51066869 eV energy without entropy = -383.55599839 energy(sigma->0) = -383.52577859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1516031E-04 (-0.8527994E-05) number of electron 184.0000043 magnetization augmentation part 6.1624581 magnetization Broyden mixing: rms(total) = 0.15081E-02 rms(broyden)= 0.15071E-02 rms(prec ) = 0.17241E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6215 7.9178 6.4208 4.3235 2.5379 2.5379 1.5692 1.2358 1.2358 1.0791 1.0791 1.0008 1.0008 0.8263 0.8263 0.7615 0.7615 0.6353 0.6423 0.6423 0.4121 0.3235 0.4807 0.4807 0.1842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.57357589 -Hartree energ DENC = -22665.08921568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49058235 PAW double counting = 18964.44691681 -18820.02008650 entropy T*S EENTRO = 0.04506847 eigenvalues EBANDS = -2146.19920045 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51065353 eV energy without entropy = -383.55572199 energy(sigma->0) = -383.52567635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.4831618E-04 (-0.5810427E-06) number of electron 184.0000043 magnetization augmentation part 6.1624847 magnetization Broyden mixing: rms(total) = 0.13795E-02 rms(broyden)= 0.13794E-02 rms(prec ) = 0.16070E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5684 7.9339 4.3480 2.8846 2.8846 2.5549 2.5549 1.4861 1.2711 1.2711 1.0283 1.0283 1.0509 1.0509 0.8321 0.8321 0.8698 0.8698 0.7500 0.7500 0.6630 0.6343 0.4121 0.3235 0.4634 0.4634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.57357589 -Hartree energ DENC = -22665.12384677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49068835 PAW double counting = 18964.44536883 -18820.01853343 entropy T*S EENTRO = 0.04519476 eigenvalues EBANDS = -2146.16485505 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51070184 eV energy without entropy = -383.55589660 energy(sigma->0) = -383.52576676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 252 total energy-change (2. order) :-0.2363487E-03 (-0.3407130E-05) number of electron 184.0000043 magnetization augmentation part 6.1625076 magnetization Broyden mixing: rms(total) = 0.18464E-02 rms(broyden)= 0.18436E-02 rms(prec ) = 0.20742E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7399 7.9796 5.4182 5.4182 4.1091 2.4393 2.4393 1.8442 0.9001 0.9001 1.2062 1.2062 1.0465 1.0465 1.0490 1.0490 0.9835 0.9835 0.7448 0.7448 0.7157 0.7157 0.6361 0.4121 0.3235 0.4633 0.4633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.57357589 -Hartree energ DENC = -22665.33776061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49072018 PAW double counting = 18964.17416499 -18819.74735647 entropy T*S EENTRO = 0.04619429 eigenvalues EBANDS = -2145.95218205 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51093819 eV energy without entropy = -383.55713248 energy(sigma->0) = -383.52633629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) :-0.2123917E-03 (-0.5689306E-04) number of electron 184.0000043 magnetization augmentation part 6.1626375 magnetization Broyden mixing: rms(total) = 0.57573E-02 rms(broyden)= 0.57362E-02 rms(prec ) = 0.61965E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5549 8.2965 4.7398 2.0082 2.6714 2.6714 1.6757 1.6757 1.8630 1.1662 1.1662 1.2246 1.2246 1.2452 1.2452 0.9768 0.9768 0.9116 0.9116 0.7431 0.7431 0.7729 0.7729 0.6359 0.4121 0.3235 0.4639 0.4639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.57357589 -Hartree energ DENC = -22666.13276658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49290704 PAW double counting = 18965.18216444 -18820.75565923 entropy T*S EENTRO = 0.05057190 eigenvalues EBANDS = -2145.16364963 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51115058 eV energy without entropy = -383.56172248 energy(sigma->0) = -383.52800788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.3155413E-03 (-0.3294748E-04) number of electron 184.0000043 magnetization augmentation part 6.1623514 magnetization Broyden mixing: rms(total) = 0.17297E-02 rms(broyden)= 0.17077E-02 rms(prec ) = 0.19281E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5901 8.3959 4.7268 4.9158 2.7325 2.6259 1.2254 1.2254 1.7349 1.7349 1.1422 1.1422 1.2120 1.1483 1.1483 0.9666 0.9666 0.9181 0.9181 0.7401 0.7401 0.7741 0.7741 0.6363 0.4121 0.3235 0.4642 0.4642 0.3139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.57357589 -Hartree energ DENC = -22665.59396698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49061682 PAW double counting = 18962.74888946 -18818.32223478 entropy T*S EENTRO = 0.04756303 eigenvalues EBANDS = -2145.69761515 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51146612 eV energy without entropy = -383.55902915 energy(sigma->0) = -383.52732047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.9045270E-04 (-0.1799000E-04) number of electron 184.0000043 magnetization augmentation part 6.1624848 magnetization Broyden mixing: rms(total) = 0.10655E-02 rms(broyden)= 0.10504E-02 rms(prec ) = 0.12324E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6710 8.5059 7.2188 5.2002 3.0650 2.6128 2.0792 1.1240 1.1240 1.6600 1.1527 1.1527 1.2495 1.2495 0.9232 0.9232 0.9719 0.9719 0.9228 0.7441 0.7441 0.7597 0.7432 0.6357 0.4121 0.3235 0.4635 0.4635 0.5310 0.5310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.57357589 -Hartree energ DENC = -22665.33792525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48927504 PAW double counting = 18961.83611396 -18817.40924106 entropy T*S EENTRO = 0.04610364 eigenvalues EBANDS = -2145.95116438 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51155658 eV energy without entropy = -383.55766021 energy(sigma->0) = -383.52692446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1482067E-03 (-0.1363806E-04) number of electron 184.0000043 magnetization augmentation part 6.1625416 magnetization Broyden mixing: rms(total) = 0.12126E-02 rms(broyden)= 0.12069E-02 rms(prec ) = 0.13521E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6499 8.5044 7.9750 5.2411 3.0398 2.5948 2.1462 1.1043 1.1043 1.4705 1.1615 1.1615 1.2847 1.2847 0.9342 0.9342 0.9803 0.9803 0.9260 0.7448 0.7448 0.7424 0.7424 0.6359 0.4121 0.3235 0.5499 0.5499 0.4636 0.4636 0.2974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.57357589 -Hartree energ DENC = -22665.16458560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48809960 PAW double counting = 18960.95848586 -18816.53137152 entropy T*S EENTRO = 0.04512925 eigenvalues EBANDS = -2146.12274387 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51170478 eV energy without entropy = -383.55683404 energy(sigma->0) = -383.52674787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.2298851E-04 (-0.6438638E-05) number of electron 184.0000043 magnetization augmentation part 6.1625659 magnetization Broyden mixing: rms(total) = 0.14822E-02 rms(broyden)= 0.14808E-02 rms(prec ) = 0.16269E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6163 8.5350 8.2742 5.2584 3.0610 2.5888 2.1884 1.1009 1.1009 1.4384 1.2780 1.2780 1.1517 1.1517 0.9942 0.9942 0.9335 0.9335 0.9214 0.7459 0.7459 0.7409 0.7409 0.6359 0.4121 0.3235 0.5143 0.5143 0.4634 0.4634 0.3111 0.3111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.57357589 -Hartree energ DENC = -22665.10440929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48797598 PAW double counting = 18961.04181030 -18816.61469339 entropy T*S EENTRO = 0.04481562 eigenvalues EBANDS = -2146.18250848 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51172777 eV energy without entropy = -383.55654340 energy(sigma->0) = -383.52666631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.2038715E-04 (-0.5353619E-06) number of electron 184.0000043 magnetization augmentation part 6.1625638 magnetization Broyden mixing: rms(total) = 0.14671E-02 rms(broyden)= 0.14668E-02 rms(prec ) = 0.16093E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6341 9.2816 8.5413 5.2833 3.0747 2.5870 2.2143 1.0895 1.0895 1.3373 1.3373 1.3373 1.1399 1.1399 0.6921 0.6921 1.0019 1.0019 0.9173 0.9173 0.8294 0.8294 0.7463 0.7463 0.7278 0.6357 0.4121 0.3235 0.4637 0.4637 0.5377 0.5377 0.3611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.57357589 -Hartree energ DENC = -22665.07166308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48790666 PAW double counting = 18960.97738667 -18816.55026279 entropy T*S EENTRO = 0.04462869 eigenvalues EBANDS = -2146.21502580 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51174816 eV energy without entropy = -383.55637685 energy(sigma->0) = -383.52662439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.4024516E-04 (-0.1995193E-05) number of electron 184.0000043 magnetization augmentation part 6.1625706 magnetization Broyden mixing: rms(total) = 0.14205E-02 rms(broyden)= 0.14197E-02 rms(prec ) = 0.15626E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7662 12.6305 8.6037 5.4632 3.2799 2.5033 2.4017 1.3906 1.3906 1.6009 1.0321 1.0321 1.1768 1.1768 1.2724 1.2724 0.9309 0.9309 0.9408 0.9408 0.8908 0.7400 0.7400 0.7364 0.7364 0.6380 0.5846 0.5846 0.3235 0.4121 0.4638 0.4638 0.4993 0.4993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.57357589 -Hartree energ DENC = -22664.96072310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48751040 PAW double counting = 18960.96990444 -18816.54268669 entropy T*S EENTRO = 0.04410808 eigenvalues EBANDS = -2146.32518302 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51178840 eV energy without entropy = -383.55589649 energy(sigma->0) = -383.52649110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.1343828E-03 (-0.1368706E-04) number of electron 184.0000043 magnetization augmentation part 6.1625119 magnetization Broyden mixing: rms(total) = 0.14822E-02 rms(broyden)= 0.14778E-02 rms(prec ) = 0.16480E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7528 13.5620 8.5852 5.5173 3.2423 2.5715 2.3688 1.4003 1.4003 1.0388 1.0388 1.6020 1.1988 1.1988 1.2986 1.2986 0.9426 0.9426 0.9360 0.9360 0.9211 0.7421 0.7421 0.7201 0.7201 0.6374 0.5774 0.5774 0.3235 0.4121 0.4638 0.4638 0.4884 0.4884 0.2398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.57357589 -Hartree energ DENC = -22664.68492966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48680271 PAW double counting = 18960.90312269 -18816.47579803 entropy T*S EENTRO = 0.04291249 eigenvalues EBANDS = -2146.59931447 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51192279 eV energy without entropy = -383.55483528 energy(sigma->0) = -383.52622695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.4950128E-04 (-0.1497655E-04) number of electron 184.0000043 magnetization augmentation part 6.1625137 magnetization Broyden mixing: rms(total) = 0.23420E-02 rms(broyden)= 0.23414E-02 rms(prec ) = 0.25575E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7162 13.8023 8.5812 5.5086 3.2260 2.5983 2.3461 1.4056 1.4056 1.0423 1.0423 1.5524 1.2056 1.2056 1.3151 1.3151 0.9466 0.9466 0.9359 0.9359 0.9274 0.7430 0.7430 0.7250 0.7250 0.6371 0.5704 0.5704 0.4121 0.3235 0.4637 0.4637 0.4814 0.4814 0.2423 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.57357589 -Hartree energ DENC = -22664.58643743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48636070 PAW double counting = 18960.91554140 -18816.48814431 entropy T*S EENTRO = 0.04254692 eigenvalues EBANDS = -2146.69712104 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51197229 eV energy without entropy = -383.55451921 energy(sigma->0) = -383.52615459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.6750462E-05 (-0.1656162E-05) number of electron 184.0000043 magnetization augmentation part 6.1625137 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16320.57357589 -Hartree energ DENC = -22664.57053151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48630055 PAW double counting = 18960.89176765 -18816.46436103 entropy T*S EENTRO = 0.04249452 eigenvalues EBANDS = -2146.71293070 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51197904 eV energy without entropy = -383.55447356 energy(sigma->0) = -383.52614388 -------------------------------------------------------------------------------------------------------- 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 -57.1776 2 -57.2560 3 -57.2048 4 -58.0036 5 -57.8957 6 -58.3598 7 -92.8932 8 -92.8883 9 -93.0945 10 -92.9317 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-723.94028 -725.23798 0.72700 0.40917 -0.20380 Local -12918.04658-15553.29078-16461.78065 -3017.71022 -1751.17650 4215.27038 n-local -65.89162 -62.62551 -66.33796 0.44649 0.41582 0.46281 augment 8.28910 9.76812 13.51608 -1.30399 -1.11677 -0.10811 Kinetic 2694.14104 2729.75632 2789.29138 -23.28774 -27.52163 -4.55820 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.5302612 -11.5535364 -11.6211448 1.8942385 -0.1329729 -0.2686638 in kB -1.5185546 -2.0567571 -2.0687927 0.3372118 -0.0236718 -0.0478275 external PRESSURE = -1.8813681 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 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0.459E-02 0.343E-02 ----------------------------------------------------------------------------------------------- -.103E+03 -.548E+02 0.618E+01 -.362E-12 -.213E-12 -.107E-12 0.103E+03 0.549E+02 -.611E+01 -.592E-01 -.118E+00 -.614E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.02427 11.41969 6.18423 -0.078591 -0.018706 0.042222 10.89881 9.18514 8.36097 0.039195 -0.052776 0.040668 13.75450 9.97954 5.89789 -0.098739 -0.022294 -0.024635 18.72794 12.43811 5.26012 0.014717 -0.017705 0.022930 17.73832 10.54232 7.55066 0.017749 0.029704 -0.023649 19.06736 14.54317 7.57071 0.011981 0.012497 0.022331 10.33560 10.88873 7.84047 -0.228680 -0.029183 -0.004815 12.86319 11.62205 6.11907 0.250162 -0.200452 -0.041389 7.17531 10.94330 8.35282 -0.191641 0.063304 0.059787 5.90867 9.21730 10.47926 0.024330 -0.019419 0.011344 6.59775 8.02892 7.74000 0.002527 -0.020807 0.010064 17.43974 11.19670 5.82558 0.028488 -0.000291 0.033213 18.53319 14.20430 5.81281 0.077260 -0.035998 -0.017838 17.22964 8.68890 3.72504 0.016905 0.002552 0.097055 16.29492 5.99873 4.72355 -0.003459 -0.008960 -0.070304 19.24154 6.61712 4.75059 -0.024366 0.042940 -0.023455 10.72630 12.02360 8.97974 -0.032241 0.005681 0.028076 8.67963 10.85237 7.73540 0.289365 -0.015402 -0.044852 13.26326 12.33043 7.59237 -0.065178 -0.037147 0.133096 13.23565 12.67229 4.88488 0.008383 -0.034738 -0.110667 15.98611 12.00624 5.74900 -0.016049 0.128491 0.008521 17.42262 9.90583 4.81776 -0.047174 0.023764 -0.047771 16.88551 14.50826 5.64058 0.074392 0.035408 0.001664 19.35573 15.19198 4.76363 0.036337 0.062632 -0.035740 6.58236 9.38269 8.86690 -0.007509 -0.019408 0.002444 6.41500 8.44910 6.08257 0.012155 -0.001806 0.001305 4.39492 9.99630 10.78357 0.027151 -0.003755 0.005484 17.60445 7.12552 4.37153 0.024627 0.080807 0.012382 20.47108 7.54353 3.98076 -0.017991 -0.013147 0.060335 15.58220 5.13777 3.41800 -0.036223 -0.054453 -0.114270 10.73480 10.70577 5.39764 -0.042338 -0.037080 -0.030093 10.56772 12.38718 5.92626 -0.084444 0.081633 -0.017206 11.62234 12.38922 8.83517 0.049030 0.020162 -0.004040 10.64010 8.41179 7.62165 -0.008517 0.013543 -0.004279 10.42802 8.90694 9.31708 -0.000695 0.012414 -0.020181 11.98977 9.15880 8.51084 -0.035949 0.006371 0.000113 14.83107 10.16586 5.85485 -0.047595 -0.082386 0.014201 13.47888 9.49906 4.94285 -0.086746 0.002058 0.137716 13.56931 9.27266 6.72311 -0.110313 0.041781 -0.109223 14.19027 12.59891 7.69880 0.021295 -0.069023 -0.039509 14.18152 12.65470 4.64908 -0.070528 -0.097411 -0.014770 7.12051 11.82876 9.55769 0.003268 -0.007651 -0.014145 6.30480 11.50680 7.27936 0.007296 -0.008236 0.014429 5.70844 7.75447 10.69379 0.007378 0.020586 -0.004341 6.85562 9.80056 11.47065 -0.001768 0.000438 -0.013907 7.89592 7.29644 7.82819 -0.005307 0.006359 0.000118 5.46969 7.13641 8.14037 0.002338 0.011095 -0.002734 7.22579 8.74590 5.54504 0.002645 0.001085 -0.001771 5.57681 8.92111 5.75252 -0.011073 0.010798 -0.004975 4.37247 10.98872 11.00584 0.002709 0.021065 0.002877 3.55539 9.72156 10.27909 -0.020026 -0.007879 -0.011496 19.73037 12.07413 5.53873 0.062296 0.061233 -0.062710 18.67590 12.44796 4.15567 0.081472 0.009712 0.021106 16.10061 12.98974 5.68658 0.096870 -0.077687 0.009134 18.69954 10.00593 7.60135 -0.036127 0.010091 0.024441 16.94532 9.83764 7.84663 0.016657 0.024002 -0.031674 17.75867 11.35519 8.29333 0.014826 -0.020172 0.000182 18.90942 15.59876 7.84238 0.002034 0.002564 0.007457 20.13491 14.31473 7.71002 0.008963 0.000047 0.015607 18.49802 13.93183 8.28698 0.001120 -0.000233 -0.007159 16.56128 15.42074 5.59391 0.005291 0.020709 -0.007714 19.89310 15.90521 5.13852 0.024091 0.044855 -0.004900 15.80071 8.64688 3.29331 0.007875 0.016924 0.007774 18.10752 9.00806 2.56325 -0.000162 0.011316 0.002046 16.89479 4.98390 5.63976 0.003770 0.002590 0.015835 15.19107 6.75934 5.37169 -0.004653 0.005570 0.005410 19.52089 6.73943 6.21245 0.007967 0.002696 0.010472 19.35797 5.18912 4.32714 0.002793 0.007150 0.003189 20.87457 8.35621 4.43643 0.008216 0.002209 -0.001538 20.56329 7.59957 2.97155 0.000362 0.007417 -0.048779 14.91112 5.59872 2.80411 0.069820 -0.043776 0.065965 16.10376 4.42408 2.90914 -0.052022 0.091729 0.065537 ----------------------------------------------------------------------------------- total drift: -0.019660 -0.010251 0.009002 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5119790388 eV energy without entropy= -383.5544735629 energy(sigma->0) = -383.52614388 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.503 0.013 2.189 2 0.672 1.504 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.671 1.496 0.013 2.180 5 0.671 1.503 0.017 2.192 6 0.671 1.506 0.017 2.194 7 0.667 0.958 0.331 1.957 8 0.673 0.961 0.316 1.950 9 0.673 0.968 0.278 1.920 10 0.679 0.981 0.235 1.894 11 0.680 0.980 0.236 1.896 12 0.664 0.959 0.337 1.961 13 0.673 0.960 0.317 1.950 14 0.671 0.961 0.274 1.907 15 0.678 0.982 0.237 1.898 16 0.679 0.978 0.238 1.895 17 1.245 2.948 0.011 4.204 18 1.233 2.980 0.004 4.218 19 1.243 2.948 0.010 4.201 20 1.247 2.941 0.011 4.199 21 1.244 2.954 0.010 4.208 22 1.230 2.987 0.004 4.220 23 1.239 2.961 0.009 4.209 24 1.245 2.946 0.011 4.202 25 0.976 2.187 0.006 3.169 26 0.962 2.239 0.014 3.215 27 0.965 2.231 0.014 3.209 28 0.974 2.196 0.006 3.176 29 0.959 2.244 0.014 3.217 30 0.962 2.237 0.014 3.212 31 0.160 0.002 0.000 0.162 32 0.159 0.002 0.000 0.161 33 0.150 0.006 0.000 0.156 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.163 0.002 0.000 0.166 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.164 40 0.154 0.006 0.000 0.161 41 0.153 0.006 0.000 0.159 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.151 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.144 0.006 0.000 0.150 55 0.161 0.002 0.000 0.163 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.153 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.166 71 0.160 0.004 0.000 0.164 72 0.160 0.004 0.000 0.164 -------------------------------------------------- tot 33.08 55.81 3.04 91.93 total amount of memory used by VASP MPI-rank0 1508455. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 326.748 User time (sec): 320.045 System time (sec): 6.703 Elapsed time (sec): 326.896 Maximum memory used (kb): 2976184. Average memory used (kb): N/A Minor page faults: 295347 Major page faults: 0 Voluntary context switches: 3819